Database
stringclasses 1
value | Material ID
stringlengths 7
7
| Reduced Formula
stringlengths 3
16
| CIF
stringlengths 842
1.72k
| Condition Vector
stringlengths 195
239
|
|---|---|---|---|---|
COD
|
2017179
|
H4K2Mn3O12P4
|
data_[K6Mn9P12H12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4489]
_cell_length_b [5.4489]
_cell_length_c [35.4321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Mn3P4(HO3)4]
_chemical_formula_sum '[K6 Mn9 P12 H12 O36]'
_cell_volume [911.0563]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.1863 1.0
Mn Mn1 6 0.0000 0.0000 0.0847 1.0
Mn Mn2 3 0.0000 0.0000 0.0000 1.0
P P3 6 0.0000 0.0000 0.3038 1.0
P P4 6 0.0000 0.0000 0.4412 1.0
H H5 6 0.0000 0.0000 0.3410 1.0
H H6 6 0.0000 0.0000 0.4012 1.0
O O7 18 0.0206 0.5103 0.3743 1.0
O O8 18 0.0250 0.5125 0.2127 1.0
]
|
[0.569,0.705,0.658,0.971,0.906,0.706,0.799,0.375,0.722,0.251,0.449,0.811,0.424,0.906,0.979,0.503,0.788,0.513,0.801,0.617,1.0,0.629,0.599,0.455,0.176,0.16,0.143,0.137,0.123,0.089,0.071,0.055,0.026,0.025,0.018,0.013,0.01,0.009,0.008,0.001]
|
COD
|
2208748
|
Cd2O7P2
|
data_[Cd4P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6075]
_cell_length_b [6.6371]
_cell_length_c [6.7887]
_cell_angle_alpha [84.1800]
_cell_angle_beta [64.8700]
_cell_angle_gamma [82.2400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cd2P2O7]
_chemical_formula_sum '[Cd4 P4 O14]'
_cell_volume [266.7455]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.1167 0.1606 0.2516 1.0
Cd Cd1 2 0.2752 0.3601 0.6624 1.0
P P2 2 0.2362 0.6588 0.2451 1.0
P P3 2 0.3623 0.8661 0.8101 1.0
O O4 2 0.0690 0.8336 0.3646 1.0
O O5 2 0.1009 0.5043 0.2142 1.0
O O6 2 0.2109 0.7452 0.7649 1.0
O O7 2 0.2578 0.0810 0.8871 1.0
O O8 2 0.3913 0.5669 0.3505 1.0
O O9 2 0.3996 0.1350 0.3669 1.0
O O10 2 0.4032 0.7487 0.0142 1.0
]
|
[0.215,0.972,0.65,0.826,0.845,0.999,0.451,0.828,0.817,0.903,0.698,0.994,0.85,0.621,0.872,0.654,0.73,0.672,0.518,0.458,1.0,0.841,0.74,0.722,0.681,0.665,0.636,0.614,0.594,0.593,0.583,0.564,0.557,0.546,0.545,0.536,0.535,0.528,0.513,0.513]
|
COD
|
1560972
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.9440]
_cell_length_b [8.7420]
_cell_length_c [8.9870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1016.9370]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.2230 0.6898 1.0
P P1 8 0.1648 0.2638 0.0500 1.0
P P2 4 0.0000 0.1867 0.2537 1.0
P P3 4 0.1742 0.5000 0.5000 1.0
P P4 4 0.2038 0.0000 0.5000 1.0
O O5 8 0.0946 0.2861 0.1866 1.0
O O6 8 0.1133 0.2754 0.9065 1.0
O O7 8 0.1205 0.4185 0.6180 1.0
O O8 8 0.1513 0.0854 0.6158 1.0
O O9 8 0.2184 0.1117 0.0855 1.0
O O10 8 0.2464 0.3874 0.0830 1.0
O O11 4 0.0000 0.0341 0.1869 1.0
O O12 4 0.0000 0.2103 0.4149 1.0
]
|
[0.273,0.477,0.316,0.416,0.675,0.714,0.345,0.745,0.676,0.749,0.868,0.446,0.581,0.268,0.219,0.338,0.657,0.401,0.75,0.485,1.0,0.499,0.466,0.403,0.383,0.353,0.335,0.328,0.32,0.312,0.311,0.31,0.276,0.276,0.271,0.257,0.237,0.233,0.227,0.223]
|
COD
|
2204815
|
Al15Ce2Ru3
|
data_[Ce8Al60Ru12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [13.1220]
_cell_length_b [13.1220]
_cell_length_c [9.0964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ce2(Al5Ru)3]
_chemical_formula_sum '[Ce8 Al60 Ru12]'
_cell_volume [1356.4389]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 6 0.0000 0.3948 0.7500 1.0
Ce Ce1 2 0.0000 0.0000 0.2500 1.0
Al Al2 12 0.0000 0.2026 0.5268 1.0
Al Al3 12 0.0000 0.3828 0.1024 1.0
Al Al4 12 0.1201 0.2868 0.2500 1.0
Al Al5 12 0.1822 0.5911 0.0000 1.0
Al Al6 12 0.2469 0.5238 0.2500 1.0
Ru Ru7 12 0.2035 0.4071 0.0000 1.0
]
|
[0.35,0.44,0.73,0.71,0.948,0.603,0.932,0.382,0.854,0.723,0.937,0.302,0.749,0.637,0.557,0.788,0.65,0.769,0.283,0.588,1.0,0.822,0.558,0.404,0.393,0.274,0.185,0.183,0.176,0.144,0.125,0.123,0.116,0.109,0.109,0.088,0.08,0.072,0.072,0.068]
|
COD
|
2015404
|
GdH4NO12P4
|
data_[Gd4P16H16N4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.8650]
_cell_length_b [12.5990]
_cell_length_c [10.5350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [GdP4H4NO12]
_chemical_formula_sum '[Gd4 P16 H16 N4 O48]'
_cell_volume [975.6938]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.1204 0.7500 1.0
P P1 8 0.0390 0.3309 0.9953 1.0
P P2 8 0.2166 0.4783 0.4374 1.0
H H3 8 0.0250 0.1400 0.3160 1.0
H H4 8 0.0920 0.2350 0.2400 1.0
N N5 4 0.0000 0.1829 0.2500 1.0
O O6 8 0.0590 0.2463 0.6028 1.0
O O7 8 0.0678 0.4289 0.9088 1.0
O O8 8 0.1001 0.3743 0.4366 1.0
O O9 8 0.1448 0.0070 0.4233 1.0
O O10 8 0.2084 0.3027 0.1105 1.0
O O11 8 0.2251 0.0295 0.6813 1.0
]
|
[0.596,0.392,0.509,0.885,0.929,0.987,0.645,0.816,0.652,0.906,0.622,0.687,0.357,0.315,0.588,0.44,0.312,0.938,0.908,0.77,1.0,0.959,0.919,0.875,0.703,0.63,0.596,0.578,0.558,0.541,0.521,0.521,0.478,0.474,0.466,0.461,0.436,0.42,0.41,0.404]
|
COD
|
2017316
|
BaEr2Se4
|
data_[Ba4Er8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6280]
_cell_length_b [4.1398]
_cell_length_c [14.9530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(ErSe2)2]
_chemical_formula_sum '[Ba4 Er8 Se16]'
_cell_volume [781.7039]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2406 0.2500 0.6649 1.0
Er Er1 4 0.0636 0.2500 0.8915 1.0
Er Er2 4 0.0796 0.2500 0.4006 1.0
Se Se3 4 0.0243 0.7500 0.2833 1.0
Se Se4 4 0.0860 0.2500 0.0770 1.0
Se Se5 4 0.1263 0.7500 0.5254 1.0
Se Se6 4 0.2063 0.7500 0.8379 1.0
]
|
[0.156,0.314,0.643,0.264,0.769,0.665,0.566,0.649,0.898,0.877,0.308,0.789,0.321,0.896,0.881,0.477,0.937,0.729,0.613,0.763,1.0,0.402,0.353,0.299,0.279,0.231,0.218,0.199,0.187,0.173,0.167,0.161,0.157,0.134,0.127,0.125,0.118,0.11,0.106,0.103]
|
COD
|
4124694
|
Ca2MgO7Si2
|
data_[Ca4Mg2Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.8346]
_cell_length_b [7.8346]
_cell_length_c [5.0088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ca2MgSi2O7]
_chemical_formula_sum '[Ca4 Mg2 Si4 O14]'
_cell_volume [307.4387]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1684 0.6684 0.4926 1.0
Mg Mg1 2 0.0000 0.0000 0.0000 1.0
Si Si2 4 0.1404 0.3596 0.9356 1.0
O O3 8 0.0821 0.1832 0.7851 1.0
O O4 4 0.1412 0.3588 0.2554 1.0
O O5 2 0.0000 0.5000 0.8181 1.0
]
|
[0.438,0.683,0.968,0.869,0.494,0.738,0.622,0.803,0.625,0.576,0.282,0.894,0.856,0.854,0.855,0.515,0.548,0.403,0.654,0.842,1.0,0.637,0.323,0.301,0.287,0.285,0.261,0.228,0.225,0.222,0.202,0.194,0.175,0.174,0.169,0.142,0.142,0.12,0.118,0.114]
|
COD
|
2103459
|
CrK2O12P3Ti
|
data_[K8Ti4.0Cr4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.8001]
_cell_length_b [9.8001]
_cell_length_c [9.8001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2TiCr(PO4)3]
_chemical_formula_sum '[K8 Ti4.0 Cr4 P12 O48]'
_cell_volume [941.2208]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0427 0.5427 0.9573 1.0
K K1 4 0.1824 0.8176 0.3176 1.0
Cr Cr2 4 0.1635 0.1635 0.1635 0.388
Ti Ti3 4 0.1635 0.1635 0.1635 0.612
Cr Cr4 4 0.1066 0.3934 0.6066 0.612
Ti Ti5 4 0.1066 0.3934 0.6066 0.388
P P6 12 0.0228 0.7071 0.6239 1.0
O O7 12 0.0109 0.0533 0.2300 1.0
O O8 12 0.0138 0.5585 0.6713 1.0
O O9 12 0.0477 0.2980 0.7713 1.0
O O10 12 0.1009 0.3285 0.2511 1.0
]
|
[0.32,0.32,0.38,0.38,0.716,0.716,0.825,0.825,0.596,0.596,0.707,0.953,0.953,0.733,0.733,0.644,0.644,0.503,0.635,0.503,1.0,0.975,0.626,0.624,0.489,0.489,0.474,0.467,0.46,0.457,0.425,0.412,0.406,0.405,0.4,0.397,0.388,0.372,0.368,0.367]
|
COD
|
1529274
|
CaGd2O16W4
|
data_[Ca1Gd2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.3392]
_cell_length_b [11.4246]
_cell_length_c [5.2252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.3678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaGd2(WO4)4]
_chemical_formula_sum '[Ca1 Gd2 W4 O16]'
_cell_volume [313.2002]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.3769 0.7500 0.25
Gd Gd1 4 0.0000 0.3769 0.7500 0.5
W W2 4 0.0000 0.1250 0.2500 1.0
O O3 8 0.1584 0.2078 0.1702 1.0
O O4 8 0.2341 0.0458 0.6524 1.0
]
|
[0.571,0.522,0.793,0.784,0.908,0.348,0.803,0.842,0.895,0.42,0.42,0.898,0.898,0.668,0.668,0.444,0.317,0.321,0.725,0.642,1.0,0.979,0.624,0.514,0.495,0.411,0.409,0.398,0.36,0.296,0.284,0.236,0.228,0.196,0.182,0.102,0.101,0.101,0.098,0.093]
|
COD
|
2014791
|
AlGeLi
|
data_[Li4Al4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1370]
_cell_length_b [6.1370]
_cell_length_c [6.1370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiAlGe]
_chemical_formula_sum '[Li4 Al4 Ge4]'
_cell_volume [231.1364]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 0.5
Al Al1 8 0.2500 0.2500 0.2500 0.5
Ge Ge2 4 0.0000 0.0000 0.0000 1.0
]
|
[0.67,0.279,0.737,0.573,0.905,0.905,0.573,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.802,0.365,0.238,0.214,0.163,0.127,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2102084
|
CuH20N2O14S2
|
data_[Cu2H40S4N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3447]
_cell_length_b [12.2225]
_cell_length_c [9.0964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH20S2(NO7)2]
_chemical_formula_sum '[Cu2 H40 S4 N4 O28]'
_cell_volume [677.0721]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0030 0.6668 0.3640 1.0
H H2 4 0.0510 0.0950 0.2390 1.0
H H3 4 0.1180 0.6235 0.7440 1.0
H H4 4 0.2270 0.6720 0.0850 1.0
H H5 4 0.3050 0.5935 0.7200 1.0
H H6 4 0.3090 0.0550 0.9160 1.0
H H7 4 0.3130 0.1280 0.0180 1.0
H H8 4 0.3770 0.5860 0.1670 1.0
H H9 4 0.3910 0.6980 0.2210 1.0
H H10 4 0.4430 0.6740 0.0870 1.0
S S11 4 0.2568 0.1346 0.5802 1.0
N N12 4 0.3578 0.6583 0.1420 1.0
O O13 4 0.0294 0.6092 0.3426 1.0
O O14 4 0.0479 0.1790 0.5983 1.0
O O15 4 0.1778 0.6186 0.6866 1.0
O O16 4 0.2168 0.0670 0.4419 1.0
O O17 4 0.2829 0.0642 0.9940 1.0
O O18 4 0.3684 0.0678 0.7161 1.0
O O19 4 0.4041 0.2275 0.5701 1.0
]
|
[0.336,0.527,0.42,0.234,0.242,0.656,0.458,0.489,0.922,0.326,0.539,0.76,0.465,0.789,0.474,0.548,0.236,0.7,0.384,0.289,1.0,0.852,0.778,0.696,0.385,0.377,0.36,0.348,0.347,0.344,0.342,0.34,0.336,0.332,0.319,0.296,0.285,0.281,0.275,0.272]
|
COD
|
2243590
|
IOTl3
|
data_[Tl6I2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.1512]
_cell_length_b [7.1512]
_cell_length_c [6.3639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Tl3IO]
_chemical_formula_sum '[Tl6 I2 O2]'
_cell_volume [281.8460]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 6 0.1608 0.3216 0.2500 1.0
I I1 2 0.3333 0.6667 0.7500 1.0
O O2 2 0.0000 0.0000 0.0000 1.0
]
|
[0.32,0.747,0.427,0.663,0.99,0.73,0.772,0.567,0.32,0.915,0.663,0.915,0.93,0.974,0.591,0.615,0.159,0.592,0.73,0.914,1.0,0.724,0.667,0.663,0.57,0.493,0.424,0.206,0.193,0.133,0.133,0.12,0.025,0.019,0.013,0.013,0.012,0.011,0.011,0.01]
|
COD
|
2204347
|
CN2Sr
|
data_[Sr3C3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9732]
_cell_length_b [3.9732]
_cell_length_c [15.0280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrCN2]
_chemical_formula_sum '[Sr3 C3 N6]'
_cell_volume [205.4531]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 -0.0000 -0.0000 0.5000 1.0
C C1 3 0.0000 0.0000 0.0000 1.0
N N2 6 0.0000 0.0000 0.0820 1.0
]
|
[0.811,0.61,0.968,0.953,0.548,0.595,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.517,0.406,0.374,0.233,0.196,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2104145
|
Ca2GeO4
|
data_[Ca8Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3919]
_cell_length_b [6.7800]
_cell_length_c [5.2424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2GeO4]
_chemical_formula_sum '[Ca8 Ge4 O16]'
_cell_volume [404.9077]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1.0
Ca Ca1 4 0.2201 0.2500 0.5077 1.0
Ge Ge2 4 0.0961 0.7500 0.5693 1.0
O O3 8 0.1638 0.5447 0.7146 1.0
O O4 4 0.0457 0.2500 0.2881 1.0
O O5 4 0.0926 0.7500 0.2370 1.0
]
|
[0.601,0.36,0.609,0.292,0.589,0.759,0.408,0.951,0.517,0.556,0.629,0.173,0.349,0.817,0.988,0.955,0.519,0.854,0.879,0.841,1.0,0.43,0.328,0.302,0.266,0.244,0.219,0.216,0.208,0.197,0.165,0.162,0.142,0.14,0.138,0.13,0.128,0.12,0.119,0.111]
|
COD
|
2103605
|
KN3O4
|
data_[K4N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6162]
_cell_length_b [9.2831]
_cell_length_c [9.1127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KN3O4]
_chemical_formula_sum '[K4 N12 O16]'
_cell_volume [438.3484]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0288 0.1580 0.6708 1.0
N N1 4 0.3532 0.1235 0.0956 1.0
N N2 4 0.3812 0.0378 0.2321 1.0
N N3 4 0.4213 0.6586 0.3683 1.0
O O4 4 0.1864 0.0389 0.2214 1.0
O O5 4 0.2067 0.6548 0.2134 1.0
O O6 4 0.4306 0.0379 0.6588 1.0
O O7 4 0.4500 0.7048 0.5078 1.0
]
|
[0.467,0.517,0.212,0.254,0.475,0.371,0.4,0.351,0.472,0.334,0.371,0.533,0.897,0.507,0.412,0.366,0.536,0.613,0.368,0.806,1.0,0.658,0.523,0.515,0.424,0.326,0.316,0.301,0.293,0.289,0.248,0.248,0.224,0.221,0.201,0.177,0.174,0.161,0.16,0.156]
|
COD
|
1560912
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7880]
_cell_length_b [8.9050]
_cell_length_c [12.8700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1007.1694]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2771 0.6899 1.0000 1.0
P P1 4 0.0008 0.5008 0.8275 1.0
P P2 4 0.2363 0.0491 0.8344 1.0
P P3 4 0.2369 0.0489 0.1640 1.0
P P4 4 0.3150 0.2450 0.5018 1.0
P P5 4 0.4978 0.0033 0.7019 1.0
O O6 4 0.0755 0.6237 0.8832 1.0
O O7 4 0.0863 0.6118 0.1164 1.0
O O8 4 0.1107 0.0824 0.2456 1.0
O O9 4 0.1144 0.0822 0.7500 1.0
O O10 4 0.2124 0.1886 0.0926 1.0
O O11 4 0.2183 0.1882 0.9054 1.0
O O12 4 0.2263 0.5984 0.6137 1.0
O O13 4 0.2291 0.5909 0.3880 1.0
O O14 4 0.2908 0.0806 0.5017 1.0
O O15 4 0.3845 0.0928 0.7759 1.0
O O16 4 0.3965 0.0780 0.2129 1.0
O O17 4 0.4090 0.6162 0.1505 1.0
O O18 4 0.4173 0.6157 0.8539 1.0
O O19 4 0.4702 0.1877 0.0044 1.0
]
|
[0.272,0.224,0.57,0.57,0.523,0.669,0.669,0.468,0.477,0.477,0.636,0.472,0.895,0.913,0.817,0.472,0.68,0.413,0.6,0.973,1.0,0.89,0.739,0.662,0.617,0.564,0.551,0.547,0.505,0.483,0.457,0.398,0.373,0.369,0.368,0.357,0.343,0.333,0.314,0.314]
|
COD
|
2013421
|
H6N2O11U
|
data_[U4N8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1797]
_cell_length_b [8.9540]
_cell_length_c [14.3010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UN2O11]
_chemical_formula_sum '[U4 N8 O44]'
_cell_volume [907.0211]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.1184 0.2077 0.3791 1.0
N N1 4 0.1763 0.7493 0.7882 1.0
N N2 4 0.4627 0.0728 0.3287 1.0
O O3 4 0.0138 0.7004 0.2945 1.0
O O4 4 0.0347 0.0274 0.3900 1.0
O O5 4 0.1030 0.6870 0.5219 1.0
O O6 4 0.1956 0.7112 0.7047 1.0
O O7 4 0.2085 0.1088 0.8704 1.0
O O8 4 0.2592 0.2126 0.5471 1.0
O O9 4 0.3020 0.7385 0.8567 1.0
O O10 4 0.3248 0.1142 0.2674 1.0
O O11 4 0.3919 0.0018 0.0818 1.0
O O12 4 0.4080 0.0001 0.6956 1.0
O O13 4 0.4507 0.1091 0.4129 1.0
]
|
[0.446,0.178,0.291,0.28,0.22,0.333,0.261,0.211,0.381,0.44,0.44,0.472,0.352,0.213,0.472,0.18,0.711,0.579,0.425,0.554,1.0,0.932,0.84,0.796,0.778,0.697,0.696,0.627,0.607,0.56,0.549,0.548,0.524,0.522,0.501,0.48,0.464,0.46,0.449,0.44]
|
COD
|
2105134
|
CCu2O5
|
data_[Cu8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.1205]
_cell_length_b [11.9873]
_cell_length_c [9.2363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2CO5]
_chemical_formula_sum '[Cu8 C4 O20]'
_cell_volume [343.4973]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.1256 0.2109 0.9978 1.0
Cu Cu1 4 0.3753 0.6066 0.2330 1.0
C C2 4 0.4550 0.6405 0.7709 1.0
O O3 4 0.1090 0.1520 0.4057 1.0
O O4 4 0.1550 0.0820 0.1183 1.0
O O5 4 0.3250 0.6380 0.6336 1.0
O O6 4 0.3690 0.0558 0.6600 1.0
O O7 4 0.4300 0.7334 0.8399 1.0
]
|
[0.668,0.668,0.196,0.196,0.196,0.196,0.728,0.728,0.668,0.668,0.196,0.196,0.196,0.81,0.81,0.665,0.691,0.691,0.665,0.665,1.0,0.996,0.776,0.772,0.769,0.764,0.644,0.631,0.543,0.539,0.53,0.526,0.51,0.405,0.391,0.371,0.37,0.364,0.362,0.332]
|
COD
|
1560922
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.9800]
_cell_length_b [8.6980]
_cell_length_c [8.9480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1010.2296]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2230 0.3102 1.0
P P1 8 0.1649 0.2634 0.9510 1.0
P P2 4 0.0000 0.1851 0.7449 1.0
P P3 4 0.1724 0.5000 0.5000 1.0
P P4 4 0.2021 0.0000 0.5000 1.0
O O5 8 0.0941 0.2850 0.8118 1.0
O O6 8 0.1131 0.2724 0.0956 1.0
O O7 8 0.1170 0.4189 0.3808 1.0
O O8 8 0.1481 0.0868 0.3832 1.0
O O9 8 0.2189 0.1093 0.9137 1.0
O O10 8 0.2473 0.3873 0.9171 1.0
O O11 4 0.0000 0.0315 0.8119 1.0
O O12 4 0.0000 0.2101 0.5824 1.0
]
|
[0.274,0.418,0.318,0.678,0.478,0.753,0.716,0.583,0.893,0.746,0.345,0.674,0.488,0.571,0.616,0.506,0.339,0.4,0.58,0.414,1.0,0.942,0.934,0.639,0.631,0.536,0.484,0.477,0.445,0.443,0.41,0.39,0.376,0.366,0.325,0.315,0.312,0.3,0.295,0.291]
|
COD
|
2300489
|
H4Na2O6W
|
data_[Na16H32W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4390]
_cell_length_b [10.5590]
_cell_length_c [13.8070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2H4WO6]
_chemical_formula_sum '[Na16 H32 W8 O48]'
_cell_volume [1230.3059]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1556 0.5045 0.5857 1.0
Na Na1 8 0.2408 0.5489 0.3523 1.0
H H2 8 0.0550 0.1616 0.8282 1.0
H H3 8 0.0580 0.1028 0.7445 1.0
H H4 8 0.1370 0.6456 0.1779 1.0
H H5 8 0.2280 0.2056 0.1799 1.0
W W6 8 0.0135 0.6984 0.9772 1.0
O O7 8 0.0375 0.0920 0.8003 1.0
O O8 8 0.0524 0.1773 0.4007 1.0
O O9 8 0.0569 0.6385 0.4583 1.0
O O10 8 0.1315 0.1489 0.6097 1.0
O O11 8 0.1875 0.6074 0.9624 1.0
O O12 8 0.2278 0.6405 0.2010 1.0
]
|
[0.142,0.275,0.608,0.3,0.476,0.313,0.234,0.372,0.496,0.334,0.611,0.789,0.235,0.772,0.344,0.971,0.54,0.755,0.563,0.646,1.0,0.731,0.665,0.651,0.62,0.617,0.601,0.548,0.531,0.48,0.477,0.469,0.465,0.398,0.384,0.372,0.37,0.357,0.351,0.35]
|
COD
|
2010770
|
BHO2
|
data_[B12H12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7580]
_cell_length_b [8.8440]
_cell_length_c [7.0750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BHO2]
_chemical_formula_sum '[B12 H12 O24]'
_cell_volume [422.0681]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0220 0.7106 0.2379 1
B B1 4 0.1703 0.0430 0.7669 1
B B2 4 0.3285 0.6628 0.0987 1
H H3 4 0.1780 0.0530 0.0703 1
H H4 4 0.3620 0.1334 0.9940 1
H H5 4 0.4367 0.1347 0.5269 1
O O6 4 0.0051 0.5601 0.2829 1
O O7 4 0.1219 0.1946 0.7118 1
O O8 4 0.1832 0.7378 0.6457 1
O O9 4 0.2773 0.0472 0.9687 1
O O10 4 0.3177 0.5133 0.1437 1
O O11 4 0.4820 0.7164 0.0007 1
]
|
[0.267,0.458,0.575,0.548,0.236,0.48,0.815,0.617,0.53,0.633,0.652,0.547,0.412,0.961,0.397,0.46,0.564,0.719,0.267,0.773,1.0,0.358,0.333,0.309,0.277,0.248,0.187,0.167,0.165,0.15,0.149,0.135,0.127,0.122,0.118,0.114,0.114,0.114,0.113,0.111]
|
COD
|
7036118
|
CsGdMo2O8
|
data_[Cs2Gd2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.5289]
_cell_length_b [5.0823]
_cell_length_c [8.0563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CsGd(MoO4)2]
_chemical_formula_sum '[Cs2 Gd2 Mo4 O16]'
_cell_volume [390.0602]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.5000 0.0046 0.7500 1.0
Gd Gd1 2 0.0000 0.0385 0.7500 1.0
Mo Mo2 4 0.1966 0.4796 0.0043 1.0
O O3 4 0.0653 0.2849 0.5074 1.0
O O4 4 0.1867 0.2273 0.2054 1.0
O O5 4 0.1922 0.2310 0.8970 1.0
O O6 4 0.3571 0.3103 0.5122 1.0
]
|
[0.243,0.412,0.517,0.517,0.601,0.601,0.419,0.495,0.662,0.548,0.447,0.447,0.431,0.876,0.877,0.83,0.83,0.876,0.714,0.714,1.0,0.749,0.564,0.49,0.466,0.409,0.392,0.379,0.37,0.354,0.334,0.314,0.301,0.258,0.239,0.232,0.228,0.227,0.227,0.209]
|
COD
|
2230982
|
AlK2O12P3Sn
|
data_[K8Al4Sn4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.7980]
_cell_length_b [9.7980]
_cell_length_c [9.7980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2AlSn(PO4)3]
_chemical_formula_sum '[K8 Al4 Sn4 P12 O48]'
_cell_volume [940.6159]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0418 0.5417 0.9583 1.0
K K1 4 0.1822 0.8178 0.3178 1.0
Sn Sn2 4 0.1032 0.3968 0.6032 0.5
Al Al3 4 0.1032 0.3968 0.6032 0.5
Sn Sn4 4 0.1641 0.1641 0.1641 0.5
Al Al5 4 0.1641 0.1641 0.1641 0.5
P P6 12 0.0207 0.7099 0.6250 1.0
O O7 12 0.0094 0.0569 0.2316 1.0
O O8 12 0.0139 0.5622 0.6734 1.0
O O9 12 0.0491 0.3009 0.7703 1.0
O O10 12 0.1004 0.3329 0.2484 1.0
]
|
[0.32,0.32,0.38,0.38,0.716,0.716,0.503,0.503,0.557,0.733,0.597,0.733,0.954,0.597,0.954,0.536,0.536,0.644,0.644,0.826,1.0,0.945,0.557,0.548,0.386,0.377,0.358,0.356,0.334,0.321,0.316,0.316,0.314,0.31,0.304,0.292,0.282,0.277,0.271,0.27]
|
COD
|
2010577
|
BiISe
|
data_[Bi4Se4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6967]
_cell_length_b [4.2205]
_cell_length_c [10.5740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BiSeI]
_chemical_formula_sum '[Bi4 Se4 I4]'
_cell_volume [388.1126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.1285 0.7500 0.6274 1.0
Se Se1 4 0.1694 0.2500 0.4485 1.0
I I2 4 0.0149 0.7500 0.1719 1.0
]
|
[0.227,0.321,0.745,0.303,0.788,0.376,0.631,0.46,0.443,0.69,0.628,0.49,0.803,0.734,0.447,0.767,0.722,0.975,0.844,0.386,1.0,0.702,0.461,0.382,0.311,0.305,0.27,0.268,0.263,0.208,0.196,0.195,0.177,0.171,0.171,0.157,0.155,0.155,0.154,0.153]
|
COD
|
2016693
|
FO3ScTe
|
data_[Sc8Te8O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.7740]
_cell_length_b [22.0620]
_cell_length_c [5.5000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [ScTeO3F]
_chemical_formula_sum '[Sc8 Te8 O24 F8]'
_cell_volume [700.6229]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0690 0.7500 0.7500 1.0
Sc Sc1 4 0.2500 0.0000 0.8212 1.0
Te Te2 8 0.2046 0.1074 0.3041 1.0
O O3 8 0.0468 0.6602 0.8472 1.0
O O4 8 0.0563 0.0505 0.0931 1.0
O O5 8 0.1338 0.0607 0.5742 1.0
F F6 8 0.1863 0.2322 0.0018 1.0
]
|
[0.746,0.361,0.089,0.944,0.65,0.969,0.307,0.781,0.184,0.543,0.554,0.724,0.83,0.867,0.931,0.98,0.824,0.79,0.952,0.589,1.0,0.613,0.584,0.512,0.465,0.46,0.46,0.44,0.369,0.355,0.32,0.307,0.298,0.281,0.278,0.275,0.268,0.251,0.237,0.23]
|
COD
|
2013735
|
K4P2S9V
|
data_[K16V4P8S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [19.3587]
_cell_length_b [6.7658]
_cell_length_c [12.7869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [K4VP2S9]
_chemical_formula_sum '[K16 V4 P8 S36]'
_cell_volume [1674.7910]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0361 0.2444 0.5262 1.0
K K1 4 0.0681 0.7503 0.3283 1.0
K K2 4 0.1813 0.7449 0.8756 1.0
K K3 4 0.2154 0.2488 0.6768 1.0
V V4 4 0.1250 0.1431 0.1015 1.0
P P5 4 0.0174 0.7483 0.7020 1.0
P P6 4 0.2321 0.7484 0.4999 1.0
S S7 4 0.0138 0.2487 0.0447 1.0
S S8 4 0.0653 0.4975 0.7431 1.0
S S9 4 0.0676 0.9943 0.7458 1.0
S S10 4 0.0816 0.2497 0.2660 1.0
S S11 4 0.1247 0.8308 0.1015 1.0
S S12 4 0.1678 0.2477 0.9369 1.0
S S13 4 0.1827 0.5016 0.4586 1.0
S S14 4 0.1842 0.9981 0.4606 1.0
S S15 4 0.2366 0.2462 0.1566 1.0
]
|
[0.688,0.373,0.373,0.345,0.345,0.57,0.57,0.662,0.662,0.367,0.585,0.367,0.585,0.708,0.708,0.792,0.34,0.792,0.698,0.34,1.0,0.564,0.546,0.543,0.538,0.48,0.466,0.435,0.435,0.402,0.397,0.395,0.388,0.385,0.383,0.381,0.374,0.374,0.374,0.37]
|
COD
|
2016696
|
Ce20Mg19Zn81
|
data_[Ce80Mg76Zn324]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [21.1979]
_cell_length_b [21.1979]
_cell_length_c [21.1979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ce20Mg19Zn81]
_chemical_formula_sum '[Ce80 Mg76 Zn324]'
_cell_volume [9525.2968]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 24 0.0000 0.0000 0.1747 1.0
Ce Ce1 24 0.0347 0.2500 0.7500 1.0
Ce Ce2 16 0.1026 0.1026 0.3974 1.0
Ce Ce3 16 0.1537 0.1537 0.1537 1.0
Mg Mg4 48 0.1049 0.1049 0.7745 1.0
Mg Mg5 24 0.0000 0.0000 0.3314 1.0
Mg Mg6 4 0.2500 0.2500 0.2500 1.0
Zn Zn7 96 0.0341 0.1198 0.2620 1.0
Zn Zn8 48 0.0018 0.1474 0.1474 1.0
Zn Zn9 48 0.0455 0.1400 0.6400 1.0
Zn Zn10 48 0.1166 0.2082 0.2918 1.0
Zn Zn11 16 0.0452 0.4548 0.9548 1.0
Zn Zn12 16 0.0708 0.0708 0.0708 1.0
Zn Zn13 16 0.0776 0.0776 0.9224 1.0
Zn Zn14 16 0.1718 0.1718 0.6718 1.0
Zn Zn15 16 0.2005 0.2005 0.7995 1.0
Zn Zn16 4 0.0000 0.0000 0.0000 1.0
]
|
[0.493,0.672,0.471,0.672,0.63,0.493,0.933,0.846,0.79,0.837,0.385,0.947,0.566,0.906,0.974,0.823,0.242,0.955,0.809,0.564,1.0,0.911,0.761,0.465,0.328,0.273,0.269,0.249,0.239,0.229,0.192,0.188,0.187,0.177,0.177,0.167,0.157,0.154,0.146,0.142]
|
COD
|
2242783
|
Ca2O8Te3
|
data_[Ca24Te36O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [18.7368]
_cell_length_b [6.8399]
_cell_length_c [18.5652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca2Te3O8]
_chemical_formula_sum '[Ca24 Te36 O96]'
_cell_volume [2379.2759]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 16 0.2001 0.1342 0.5879 1.0
Ca Ca1 8 0.2000 0.4975 0.2500 1.0
Te Te2 16 0.1210 0.3414 0.0864 1.0
Te Te3 8 0.0000 0.2026 0.5745 1.0
Te Te4 8 0.1201 0.0448 0.2500 1.0
Te Te5 4 0.0000 0.4105 0.7500 1.0
O O6 16 0.0774 0.0791 0.6167 1.0
O O7 16 0.1766 0.1707 0.1788 1.0
O O8 16 0.1864 0.4713 0.6193 1.0
O O9 16 0.1867 0.1942 0.0343 1.0
O O10 8 0.0000 0.4272 0.6338 1.0
O O11 8 0.0767 0.4223 0.2500 1.0
O O12 8 0.0917 0.5000 0.0000 1.0
O O13 8 0.1826 0.1682 0.7500 1.0
]
|
[0.32,0.264,0.535,0.483,0.881,0.89,0.236,0.98,0.892,0.578,0.927,0.874,0.509,0.43,0.3,0.761,0.691,0.521,0.544,0.907,1.0,0.437,0.341,0.234,0.182,0.158,0.157,0.136,0.135,0.134,0.113,0.113,0.112,0.108,0.093,0.092,0.077,0.073,0.072,0.071]
|
COD
|
2019711
|
Br6Si2
|
data_[Si4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6327]
_cell_length_b [11.4385]
_cell_length_c [7.5069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SiBr3]
_chemical_formula_sum '[Si4 Br12]'
_cell_volume [540.1409]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0477 0.5000 0.6622 1.0
Br Br1 8 0.2354 0.3438 0.7701 1.0
Br Br2 4 0.2416 0.5000 0.2572 1.0
]
|
[0.526,0.743,0.391,0.278,0.549,0.361,0.755,0.722,0.954,0.521,0.694,0.587,0.727,0.57,0.906,0.879,0.826,0.783,0.8,0.87,1.0,0.75,0.712,0.672,0.584,0.577,0.461,0.412,0.409,0.361,0.343,0.339,0.309,0.267,0.25,0.165,0.157,0.156,0.13,0.122]
|
COD
|
1560818
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7170]
_cell_length_b [8.8810]
_cell_length_c [12.9140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [999.6981]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2224 0.1910 0.5016 1.0
P P1 4 0.0103 0.5069 0.2027 1.0
P P2 4 0.1855 0.7447 0.0000 1.0
P P3 4 0.2521 0.5467 0.6656 1.0
P P4 4 0.2761 0.5518 0.3360 1.0
P P5 4 0.4916 0.0035 0.3279 1.0
O O6 4 0.0311 0.6861 0.4934 1.0
O O7 4 0.0851 0.1199 0.3520 1.0
O O8 4 0.0867 0.5686 0.7062 1.0
O O9 4 0.0880 0.1166 0.6495 1.0
O O10 4 0.1326 0.6010 0.2704 1.0
O O11 4 0.2085 0.5809 0.9989 1.0
O O12 4 0.2671 0.0965 0.8838 1.0
O O13 4 0.2758 0.6933 0.6010 1.0
O O14 4 0.2799 0.0932 0.1094 1.0
O O15 4 0.2963 0.6862 0.4127 1.0
O O16 4 0.3603 0.5793 0.7601 1.0
O O17 4 0.4148 0.5829 0.2643 1.0
O O18 4 0.4161 0.1156 0.6227 1.0
O O19 4 0.4223 0.1250 0.3887 1.0
]
|
[0.27,0.275,0.341,0.272,0.344,0.673,0.573,0.569,0.466,0.525,0.524,0.668,0.46,0.476,0.667,0.633,0.473,0.915,0.706,0.675,1.0,0.717,0.697,0.609,0.588,0.577,0.567,0.516,0.513,0.511,0.479,0.471,0.459,0.431,0.387,0.383,0.381,0.37,0.365,0.363]
|
COD
|
2213598
|
O6TeY2
|
data_[Y8Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2456]
_cell_length_b [9.0361]
_cell_length_c [9.9312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Y2TeO6]
_chemical_formula_sum '[Y8 Te4 O24]'
_cell_volume [470.7366]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0201 0.3961 0.0388 1.0
Y Y1 4 0.0364 0.2826 0.6359 1.0
Te Te2 4 0.0383 0.0051 0.1476 1.0
O O3 4 0.0869 0.6543 0.4713 1.0
O O4 4 0.1677 0.5518 0.2018 1.0
O O5 4 0.1842 0.8602 0.6784 1.0
O O6 4 0.1892 0.8600 0.2610 1.0
O O7 4 0.2317 0.3865 0.4303 1.0
O O8 4 0.2414 0.9147 0.0050 1.0
]
|
[0.38,0.61,0.306,0.306,0.605,0.605,0.551,0.846,0.551,0.372,0.372,0.387,0.592,0.799,0.592,0.52,0.736,0.736,0.675,0.675,1.0,0.877,0.769,0.721,0.687,0.678,0.607,0.599,0.597,0.591,0.586,0.573,0.531,0.506,0.484,0.457,0.438,0.429,0.425,0.412]
|
COD
|
3500059
|
O4PdS
|
data_[Pd2S4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7353]
_cell_length_b [4.9481]
_cell_length_c [4.9466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PdS2O13]
_chemical_formula_sum '[Pd2 S4 O26]'
_cell_volume [151.4311]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 2 0.0000 0.0000 0.0000 1.0
S S1 4 0.0000 0.3730 0.5000 0.492
S S2 4 0.0020 0.5000 0.3750 0.508
O O3 8 0.0020 0.3890 0.9050 0.254
O O4 8 0.0030 0.0860 0.4170 0.246
O O5 8 0.0140 0.3820 0.2180 0.246
O O6 8 0.0200 0.2060 0.3760 0.254
O O7 8 0.1910 0.3910 0.6960 0.254
O O8 8 0.1950 0.4220 0.6690 0.254
O O9 4 0.0020 0.0000 0.3570 1.0
O O10 4 0.0090 0.0000 0.2200 1.0
O O11 4 0.1910 0.5000 0.7980 0.492
O O12 4 0.1980 0.5000 0.5920 0.492
O O13 2 0.0000 0.0000 0.5000 1.0
]
|
[0.283,0.403,0.522,0.53,0.404,0.799,0.744,0.642,0.581,0.256,0.424,0.816,0.54,0.439,0.509,0.723,0.536,0.656,0.665,0.674,1.0,0.848,0.746,0.666,0.65,0.548,0.531,0.437,0.404,0.403,0.401,0.391,0.379,0.365,0.333,0.315,0.306,0.302,0.272,0.271]
|
COD
|
2214415
|
H10MnN4O8S2
|
data_[Mn1H10S2N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3910]
_cell_length_b [5.8678]
_cell_length_c [7.3954]
_cell_angle_alpha [92.6510]
_cell_angle_beta [104.3320]
_cell_angle_gamma [99.2490]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH10S2(NO2)4]
_chemical_formula_sum '[Mn1 H10 S2 N4 O8]'
_cell_volume [222.8061]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0870 0.2701 0.7291 1.0
H H2 2 0.1181 0.9284 0.3665 1.0
H H3 2 0.2146 0.5592 0.1871 1.0
H H4 2 0.2730 0.6002 0.3943 1.0
H H5 2 0.4187 0.7560 0.2883 1.0
S S6 2 0.3625 0.7506 0.7798 1.0
N N7 2 0.0682 0.8180 0.2659 1.0
N N8 2 0.2616 0.6696 0.2857 1.0
O O9 2 0.1655 0.7268 0.8909 1.0
O O10 2 0.3085 0.5391 0.6496 1.0
O O11 2 0.3420 0.9561 0.6729 1.0
O O12 2 0.3752 0.2300 0.0925 1.0
]
|
[0.908,0.944,0.965,0.958,0.71,0.774,0.731,0.571,0.977,0.763,0.792,0.931,0.778,0.909,0.815,0.581,0.978,0.957,0.936,0.845,1.0,0.757,0.635,0.578,0.569,0.535,0.515,0.491,0.489,0.475,0.452,0.446,0.442,0.44,0.436,0.432,0.421,0.4,0.398,0.394]
|
COD
|
2241746
|
Co2FeNa2O12V3
|
data_[Na8V12Fe4Co8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7258]
_cell_length_b [12.7819]
_cell_length_c [6.8264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2V3Fe(CoO6)2]
_chemical_formula_sum '[Na8 V12 Fe4 Co8 O48]'
_cell_volume [954.7293]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1.0
Na Na1 4 0.0000 0.4975 0.2500 1.0
V V2 8 0.2286 0.3870 0.6166 1.0
V V3 4 0.0000 0.2072 0.7500 1.0
Fe Fe4 8 0.2086 0.3387 0.1196 0.5
Co Co5 8 0.2086 0.3387 0.1196 0.5
Co Co6 4 0.0000 0.2318 0.2500 1.0
O O7 8 0.0364 0.2773 0.9853 1.0
O O8 8 0.1141 0.1226 0.7671 1.0
O O9 8 0.1205 0.1025 0.3329 1.0
O O10 8 0.1571 0.3273 0.3736 1.0
O O11 8 0.1593 0.4930 0.0968 1.0
O O12 8 0.2138 0.3169 0.8242 1.0
]
|
[0.501,0.659,0.659,0.434,0.643,0.762,0.807,0.813,0.999,0.947,0.621,0.271,0.793,0.368,0.46,0.51,0.687,0.921,0.878,0.237,1.0,0.577,0.397,0.376,0.369,0.297,0.273,0.263,0.263,0.26,0.243,0.23,0.19,0.163,0.154,0.153,0.152,0.152,0.145,0.136]
|
COD
|
2017701
|
H8N2O8Te2W
|
data_[Te4W2N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.4430]
_cell_length_b [6.8830]
_cell_length_c [9.3010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Te2W(NO4)2]
_chemical_formula_sum '[Te4 W2 N4 O16]'
_cell_volume [407.6175]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.4550 0.7104 0.9943 1.0
Te Te1 2 0.4640 0.4748 0.6432 1.0
W W2 2 0.3239 0.4253 0.2616 1.0
N N3 2 0.0340 0.9640 0.1070 1.0
N N4 2 0.1320 0.0190 0.5980 1.0
O O5 2 0.1270 0.5930 0.1690 1.0
O O6 2 0.1770 0.3910 0.5910 1.0
O O7 2 0.1800 0.2550 0.2960 1.0
O O8 2 0.2900 0.2740 0.0840 1.0
O O9 2 0.4340 0.7400 0.7100 1.0
O O10 2 0.4350 0.0640 0.8430 1.0
O O11 2 0.4410 0.5720 0.4420 1.0
O O12 2 0.4910 0.8850 0.1480 1.0
]
|
[0.154,0.492,0.338,0.492,0.338,0.694,0.677,0.694,0.591,0.682,0.346,0.591,0.682,0.346,0.635,0.743,0.686,0.429,0.743,0.429,1.0,0.575,0.526,0.504,0.498,0.48,0.451,0.436,0.428,0.407,0.406,0.378,0.357,0.352,0.348,0.336,0.335,0.321,0.315,0.314]
|
COD
|
1560954
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7570]
_cell_length_b [8.9830]
_cell_length_c [13.0260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1024.6250]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2228 0.1904 0.5013 1.0
P P1 4 0.0085 0.5059 0.2048 1.0
P P2 4 0.1866 0.7462 0.9997 1.0
P P3 4 0.2547 0.5477 0.6647 1.0
P P4 4 0.2738 0.5520 0.3366 1.0
P P5 4 0.4934 0.0024 0.3255 1.0
O O6 4 0.0326 0.6864 0.4942 1.0
O O7 4 0.0839 0.1186 0.3491 1.0
O O8 4 0.0868 0.1150 0.6515 1.0
O O9 4 0.0914 0.5705 0.7072 1.0
O O10 4 0.1273 0.5975 0.2741 1.0
O O11 4 0.2107 0.5840 0.9987 1.0
O O12 4 0.2696 0.0954 0.8842 1.0
O O13 4 0.2776 0.6916 0.6000 1.0
O O14 4 0.2794 0.0917 0.1098 1.0
O O15 4 0.2942 0.6858 0.4111 1.0
O O16 4 0.3658 0.5809 0.7563 1.0
O O17 4 0.4096 0.5823 0.2635 1.0
O O18 4 0.4165 0.1162 0.6242 1.0
O O19 4 0.4222 0.1223 0.3849 1.0
]
|
[0.267,0.462,0.339,0.273,0.567,0.342,0.518,0.564,0.271,0.903,0.519,0.662,0.467,0.627,0.225,0.698,0.473,0.669,0.882,0.648,1.0,0.713,0.538,0.488,0.435,0.433,0.406,0.399,0.395,0.382,0.342,0.342,0.326,0.325,0.303,0.296,0.286,0.284,0.282,0.281]
|
COD
|
2217765
|
O3PbTe
|
data_[Te24Pb24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.5550]
_cell_length_b [4.5930]
_cell_length_c [17.9580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TePbO3]
_chemical_formula_sum '[Te24 Pb24 O72]'
_cell_volume [2094.9154]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 8 0.0473 0.2306 0.8678 1.0
Te Te1 8 0.0694 0.2518 0.2079 1.0
Te Te2 8 0.2076 0.3020 0.0926 1.0
Pb Pb3 8 0.0665 0.2240 0.5434 1.0
Pb Pb4 8 0.1620 0.2470 0.4139 1.0
Pb Pb5 8 0.1837 0.2137 0.7359 1.0
O O6 8 0.0204 0.1790 0.9532 1.0
O O7 8 0.0559 0.3652 0.3703 1.0
O O8 8 0.0659 0.3472 0.6935 1.0
O O9 8 0.0952 0.1694 0.1233 1.0
O O10 8 0.1172 0.1560 0.9259 1.0
O O11 8 0.1359 0.2210 0.2823 1.0
O O12 8 0.1858 0.3170 0.6000 1.0
O O13 8 0.2214 0.2120 0.1999 1.0
O O14 8 0.2219 0.1450 0.8984 1.0
]
|
[0.155,0.747,0.556,0.829,0.587,0.347,0.855,0.312,0.968,0.589,0.623,0.423,0.783,0.904,0.904,0.695,0.476,0.865,0.719,0.662,1.0,0.814,0.643,0.367,0.344,0.337,0.251,0.219,0.195,0.187,0.178,0.166,0.163,0.159,0.133,0.124,0.111,0.097,0.095,0.094]
|
COD
|
2224865
|
Cl2H10O10U2
|
data_[U8Cl8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7120]
_cell_length_b [6.1212]
_cell_length_c [19.7642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1811]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UClO5]
_chemical_formula_sum '[U8 Cl8 O40]'
_cell_volume [1152.8288]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.1047 0.5838 0.1537 1.0
U U1 4 0.3869 0.2044 0.8396 1.0
Cl Cl2 4 0.1181 0.6992 0.9224 1.0
Cl Cl3 4 0.3928 0.0768 0.0832 1.0
O O4 4 0.0271 0.6917 0.2088 1.0
O O5 4 0.0711 0.2104 0.9576 1.0
O O6 4 0.1654 0.2351 0.7297 1.0
O O7 4 0.1878 0.0176 0.6013 1.0
O O8 4 0.1938 0.5605 0.6490 1.0
O O9 4 0.3003 0.1082 0.8900 1.0
O O10 4 0.3057 0.5642 0.8468 1.0
O O11 4 0.3261 0.6133 0.2628 1.0
O O12 4 0.4338 0.5906 0.0499 1.0
O O13 4 0.4690 0.1944 0.2847 1.0
]
|
[0.674,0.332,0.841,0.474,0.683,0.726,0.309,0.491,0.359,0.475,0.278,0.577,0.792,0.45,0.339,0.508,0.956,0.535,0.251,0.185,1.0,0.971,0.884,0.765,0.726,0.726,0.712,0.708,0.693,0.677,0.669,0.658,0.647,0.6,0.595,0.59,0.589,0.562,0.561,0.49]
|
COD
|
2017545
|
CO3Tl2
|
data_[Tl8C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0200]
_cell_length_b [5.1500]
_cell_length_c [7.1980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2CO3]
_chemical_formula_sum '[Tl8 C4 O12]'
_cell_volume [377.5413]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0650 0.0000 0.3060 1.0
Tl Tl1 4 0.1350 0.5000 0.7408 1.0
C C2 4 0.1200 0.5000 0.1050 1.0
O O3 8 0.1000 0.2800 0.0020 1.0
O O4 4 0.1600 0.5000 0.3200 1.0
]
|
[0.351,0.886,0.391,0.733,0.761,0.465,0.35,0.836,0.692,0.617,0.628,0.333,0.739,0.503,0.84,0.48,0.667,0.588,0.935,0.451,1.0,0.691,0.507,0.362,0.278,0.199,0.174,0.161,0.161,0.112,0.092,0.07,0.065,0.059,0.057,0.044,0.044,0.038,0.036,0.029]
|
COD
|
2018813
|
C19Cl15
|
data_[C76Cl60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7180]
_cell_length_b [11.5420]
_cell_length_c [17.9460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [C19Cl15]
_chemical_formula_sum '[C76 Cl60]'
_cell_volume [2700.3156]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0152 0.3183 0.0510 1.0
C C1 8 0.0199 0.3468 0.3252 1.0
C C2 8 0.0335 0.3752 0.1229 1.0
C C3 8 0.0545 0.2315 0.4703 1.0
C C4 8 0.0835 0.3994 0.7974 1.0
C C5 8 0.0860 0.2794 0.7979 1.0
C C6 8 0.0885 0.2567 0.3480 1.0
C C7 8 0.1078 0.1996 0.4191 1.0
C C8 4 0.0000 0.2203 0.7500 1.0
C C9 4 0.0000 0.4106 0.2500 1.0
C C10 4 0.0000 0.4609 0.7500 1.0
Cl Cl11 8 0.0763 0.1612 0.5579 1.0
Cl Cl12 8 0.0849 0.3581 0.9898 1.0
Cl Cl13 8 0.1261 0.4828 0.1449 1.0
Cl Cl14 8 0.1620 0.2166 0.2885 1.0
Cl Cl15 8 0.1899 0.2069 0.8556 1.0
Cl Cl16 8 0.1921 0.4679 0.8531 1.0
Cl Cl17 8 0.2008 0.0932 0.4461 1.0
Cl Cl18 4 0.0000 0.0694 0.7500 1.0
]
|
[0.291,0.36,0.758,0.556,0.511,0.461,0.289,0.504,0.787,0.46,0.277,0.539,0.61,0.454,0.446,0.228,0.597,0.556,0.925,0.389,1.0,0.834,0.695,0.604,0.553,0.515,0.501,0.362,0.34,0.318,0.311,0.3,0.283,0.26,0.253,0.243,0.211,0.21,0.207,0.205]
|
COD
|
1557209
|
BrCsF4
|
data_[Cs4Br4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.5075]
_cell_length_b [6.7890]
_cell_length_c [12.2572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CsBrF4]
_chemical_formula_sum '[Cs4 Br4 F16]'
_cell_volume [458.3018]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.2171 1.0
Br Br1 2 0.0000 0.5000 0.0000 1.0
Br Br2 2 0.0000 0.5000 0.5000 1.0
F F3 8 0.0000 0.3066 0.3890 1.0
F F4 4 0.0000 0.2223 0.0000 1.0
F F5 4 0.0000 0.5000 0.1552 1.0
]
|
[0.549,0.695,0.334,0.841,0.906,0.856,0.579,0.997,0.926,0.932,0.671,0.966,0.86,0.988,0.58,0.6,0.849,0.611,0.886,0.588,1.0,0.939,0.876,0.833,0.734,0.695,0.629,0.571,0.561,0.552,0.452,0.365,0.333,0.2,0.119,0.091,0.08,0.078,0.072,0.051]
|
COD
|
2108614
|
AlCuKO8P2
|
data_[K4Al4Cu4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0270]
_cell_length_b [14.0470]
_cell_length_c [9.2630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAlCu(PO4)2]
_chemical_formula_sum '[K4 Al4 Cu4 P8 O32]'
_cell_volume [639.1098]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2740 0.1776 0.2230 0.2
K K1 4 0.3157 0.1721 0.1955 0.8
Al Al2 4 0.2585 0.6294 0.6127 1.0
Cu Cu3 4 0.2591 0.0446 0.5437 1.0
P P4 4 0.2110 0.0096 0.8313 1.0
P P5 4 0.2358 0.6732 0.9546 1.0
O O6 4 0.0333 0.5093 0.1789 1.0
O O7 4 0.0620 0.1641 0.5345 1.0
O O8 4 0.0875 0.0881 0.9107 1.0
O O9 4 0.2551 0.5818 0.4193 1.0
O O10 4 0.2641 0.6881 0.7962 1.0
O O11 4 0.3612 0.7412 0.5468 1.0
O O12 4 0.4104 0.5863 0.0232 1.0
O O13 4 0.4855 0.0458 0.8032 1.0
]
|
[0.406,0.43,0.237,0.452,0.355,0.699,0.863,0.431,0.685,0.897,0.984,0.327,0.794,0.883,0.304,0.453,0.437,0.218,0.953,0.445,1.0,0.887,0.693,0.567,0.507,0.454,0.411,0.403,0.364,0.333,0.32,0.307,0.305,0.304,0.296,0.287,0.279,0.276,0.272,0.257]
|
COD
|
2217729
|
Mg2NaO10V3
|
data_[Na2Mg4V6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7369]
_cell_length_b [6.7553]
_cell_length_c [9.6222]
_cell_angle_alpha [104.3250]
_cell_angle_beta [100.6040]
_cell_angle_gamma [101.6960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaMg2V3O10]
_chemical_formula_sum '[Na2 Mg4 V6 O20]'
_cell_volume [402.6253]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3592 0.9761 0.6360 1.0
Mg Mg1 2 0.2072 0.1841 0.0181 1.0
Mg Mg2 2 0.2398 0.5669 0.2931 1.0
V V3 2 0.1119 0.0482 0.3091 1.0
V V4 2 0.2276 0.4261 0.6133 1.0
V V5 2 0.2343 0.6633 0.9524 1.0
O O6 2 0.0677 0.1930 0.4803 1.0
O O7 2 0.0972 0.5222 0.7570 1.0
O O8 2 0.1271 0.0914 0.7937 1.0
O O9 2 0.1292 0.8678 0.0086 1.0
O O10 2 0.2151 0.4991 0.0627 1.0
O O11 2 0.2277 0.2383 0.2402 1.0
O O12 2 0.2690 0.8910 0.3424 1.0
O O13 2 0.2797 0.6006 0.5222 1.0
O O14 2 0.4437 0.3693 0.6813 1.0
O O15 2 0.4808 0.7626 0.9591 1.0
]
|
[0.325,0.329,0.746,0.31,0.709,0.609,0.596,0.802,0.731,0.741,0.363,0.703,0.309,0.616,0.651,0.85,0.451,0.506,0.654,0.772,1.0,0.778,0.606,0.557,0.555,0.542,0.532,0.531,0.478,0.459,0.388,0.385,0.382,0.381,0.365,0.339,0.33,0.33,0.327,0.312]
|
COD
|
2209159
|
GeO3Pb
|
data_[Ge18Pb18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.5982]
_cell_length_b [15.5982]
_cell_length_c [7.2959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [GePbO3]
_chemical_formula_sum '[Ge18 Pb18 O54]'
_cell_volume [1537.2899]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 18 0.0429 0.2214 0.4774 1.0
Pb Pb1 18 0.0463 0.2540 0.9645 1.0
O O2 18 0.0003 0.2537 0.2867 1.0
O O3 18 0.0163 0.4517 0.2997 1.0
O O4 18 0.0550 0.8780 0.4000 1.0
]
|
[0.381,0.297,0.605,0.445,0.633,0.633,0.803,0.938,0.567,0.736,0.348,0.652,0.618,0.542,0.334,0.971,0.597,0.801,0.774,0.832,1.0,0.802,0.541,0.52,0.417,0.401,0.391,0.293,0.284,0.273,0.271,0.27,0.262,0.261,0.25,0.248,0.217,0.208,0.204,0.202]
|
COD
|
2219454
|
AsCaCuHO5
|
data_[Ca4Cu4As4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.8146]
_cell_length_b [7.3822]
_cell_length_c [9.2136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CaCuAsHO5]
_chemical_formula_sum '[Ca4 Cu4 As4 H4 O20]'
_cell_volume [395.4895]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0204 0.1327 0.6766 1.0
Cu Cu1 4 0.2500 0.2542 0.0003 1.0
As As2 4 0.0144 0.6173 0.1688 1.0
H H3 4 0.0180 0.5210 0.5100 1.0
O O4 4 0.0039 0.1112 0.9322 1.0
O O5 4 0.0050 0.9384 0.4485 1.0
O O6 4 0.0813 0.7895 0.0574 1.0
O O7 4 0.2353 0.1385 0.2422 1.0
O O8 4 0.2427 0.6014 0.2795 1.0
]
|
[0.548,0.366,0.688,0.688,0.771,0.75,0.368,0.516,0.669,0.336,0.988,0.336,0.646,0.646,0.674,0.674,0.538,0.783,0.905,0.391,1.0,0.791,0.698,0.692,0.61,0.593,0.553,0.489,0.423,0.374,0.372,0.368,0.363,0.359,0.356,0.35,0.307,0.279,0.251,0.245]
|
COD
|
2201258
|
ClS6SiSm3
|
data_[Sm24Si8S48Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3000]
_cell_length_b [10.2900]
_cell_length_c [16.0610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm3SiS6Cl]
_chemical_formula_sum '[Sm24 Si8 S48 Cl8]'
_cell_volume [2032.7926]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.1163 0.5353 0.3885 1.0
Sm Sm1 8 0.1873 0.0429 0.0956 1.0
Sm Sm2 4 0.1142 0.2500 0.8757 1.0
Sm Sm3 4 0.1236 0.7500 0.8627 1.0
Si Si4 4 0.1147 0.2500 0.2607 1.0
Si Si5 4 0.1654 0.7500 0.2221 1.0
S S6 8 0.0256 0.0810 0.2308 1.0
S S7 8 0.1556 0.5096 0.9320 1.0
S S8 8 0.2377 0.0887 0.7538 1.0
S S9 4 0.0196 0.7500 0.2911 1.0
S S10 4 0.0635 0.2500 0.0471 1.0
S S11 4 0.1210 0.7500 0.0958 1.0
S S12 4 0.1424 0.2500 0.3897 1.0
S S13 4 0.1841 0.7500 0.4718 1.0
S S14 4 0.2301 0.7500 0.6995 1.0
Cl Cl15 8 0.1039 0.0463 0.5601 1.0
]
|
[0.322,0.463,0.387,0.521,0.511,0.372,0.246,0.409,0.862,0.611,0.508,0.4,0.406,0.49,0.312,0.501,0.964,0.455,0.258,0.573,1.0,0.61,0.571,0.477,0.423,0.396,0.39,0.347,0.314,0.293,0.271,0.262,0.252,0.251,0.235,0.207,0.179,0.178,0.168,0.167]
|
COD
|
2235570
|
Co2O11Se2V2
|
data_[V4Co4Se4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7913]
_cell_length_b [8.8680]
_cell_length_c [10.6156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [V2Co2Se2O11]
_chemical_formula_sum '[V4 Co4 Se4 O22]'
_cell_volume [442.5882]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.4670 0.0624 0.1500 1.0
Co Co1 4 0.0424 0.5718 0.3678 1.0
Se Se2 2 0.1437 0.2500 0.8993 1.0
Se Se3 2 0.3884 0.2500 0.4505 1.0
O O4 4 0.2107 0.0989 0.4958 1.0
O O5 4 0.2432 0.5403 0.2113 1.0
O O6 4 0.2448 0.5786 0.7407 1.0
O O7 4 0.3738 0.0999 0.9523 1.0
O O8 2 0.1701 0.2500 0.7454 1.0
O O9 2 0.3140 0.7500 0.4342 1.0
O O10 2 0.3157 0.2500 0.1499 1.0
]
|
[0.698,0.664,0.776,0.387,0.739,0.334,0.4,0.64,0.321,0.674,0.683,0.615,0.603,0.616,0.405,0.708,0.63,0.686,0.24,0.665,1.0,0.701,0.616,0.61,0.61,0.596,0.576,0.571,0.526,0.425,0.37,0.366,0.351,0.34,0.329,0.32,0.32,0.297,0.286,0.269]
|
COD
|
2216998
|
H16Ni3O16P2
|
data_[Ni6P4H32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9630]
_cell_length_b [13.2250]
_cell_length_c [4.6406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni3P2(HO)16]
_chemical_formula_sum '[Ni6 P4 H32 O32]'
_cell_volume [591.3532]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.3900 0.5000 1.0
Ni Ni1 2 0.0000 0.0000 0.5000 1.0
P P2 4 0.1852 0.5000 0.1161 1.0
H H3 8 0.0560 0.2241 0.7685 1.0
H H4 8 0.1208 0.0890 0.1618 1.0
H H5 8 0.1247 0.2946 0.9602 1.0
H H6 8 0.1722 0.1344 0.4293 1.0
O O7 8 0.0974 0.1142 0.3104 1.0
O O8 8 0.1036 0.2778 0.7774 1.0
O O9 8 0.1554 0.4025 0.2706 1.0
O O10 4 0.1046 0.5000 0.7859 1.0
O O11 4 0.1572 0.0000 0.8771 1.0
]
|
[0.491,0.94,0.9,0.942,0.952,0.438,0.619,0.623,0.814,0.566,0.867,0.446,0.254,0.575,0.843,0.445,0.633,0.698,0.384,0.126,1.0,0.955,0.649,0.611,0.595,0.578,0.553,0.514,0.475,0.468,0.46,0.45,0.438,0.418,0.414,0.397,0.393,0.375,0.347,0.281]
|
COD
|
2104366
|
ClCu2H3O3
|
data_[Cu8H12Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1226]
_cell_length_b [6.8346]
_cell_length_c [10.1550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2H3ClO3]
_chemical_formula_sum '[Cu8 H12 Cl4 O12]'
_cell_volume [378.9572]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.4965 0.2456 0.7494 1.0
Cu Cu1 2 0.0000 0.0000 0.0000 1.0
Cu Cu2 2 0.5000 0.0000 0.0000 1.0
H H3 4 0.1990 0.5070 0.2790 1.0
H H4 4 0.2400 0.7070 0.9700 1.0
H H5 4 0.2530 0.2020 0.4730 1.0
Cl Cl6 4 0.1938 0.5014 0.8061 1.0
O O7 4 0.2623 0.1944 0.0432 1.0
O O8 4 0.2735 0.6845 0.5410 1.0
O O9 4 0.3522 0.5056 0.2679 1.0
]
|
[0.763,0.764,0.442,0.626,0.535,0.532,0.954,0.442,0.218,0.784,0.917,0.58,0.51,0.329,0.754,0.442,0.36,0.682,0.754,0.682,1.0,0.915,0.724,0.687,0.641,0.639,0.62,0.52,0.507,0.501,0.477,0.475,0.469,0.469,0.455,0.449,0.445,0.445,0.441,0.436]
|
COD
|
2200085
|
Eu2O15P4Si
|
data_[Eu4Si2P8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.0560]
_cell_length_b [16.3760]
_cell_length_c [5.5850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Eu2SiP4O15]
_chemical_formula_sum '[Eu4 Si2 P8 O30]'
_cell_volume [645.3415]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.0889 0.2846 0.8622 1.0
Si Si1 2 0.0000 0.0000 0.4557 1.0
P P2 4 0.0855 0.1689 0.3063 1.0
P P3 4 0.1367 0.4292 0.3589 1.0
O O4 4 0.1000 0.3983 0.1070 0.455
O O5 4 0.1220 0.3684 0.5530 0.455
O O6 2 0.0000 0.5000 0.4110 0.455
O O7 4 0.0651 0.0734 0.2809 1.0
O O8 4 0.0798 0.7931 0.1706 1.0
O O9 4 0.0910 0.1889 0.5690 1.0
O O10 4 0.0930 0.3974 0.6040 0.545
O O11 4 0.1390 0.3722 0.1640 0.545
O O12 4 0.1666 0.9737 0.6321 1.0
O O13 4 0.2413 0.6945 0.8352 1.0
O O14 2 0.0000 0.5000 0.2970 0.545
]
|
[0.383,0.747,0.577,0.287,0.577,0.241,0.429,0.28,0.335,0.738,0.214,0.744,0.76,0.711,0.711,0.356,0.764,0.764,0.848,0.467,1.0,0.583,0.5,0.49,0.483,0.458,0.445,0.438,0.422,0.411,0.38,0.336,0.334,0.307,0.306,0.296,0.276,0.267,0.258,0.25]
|
COD
|
2104767
|
Bi2Ga4O9
|
data_[Ga8Bi4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.9264]
_cell_length_b [8.2922]
_cell_length_c [5.8892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ga4Bi2O9]
_chemical_formula_sum '[Ga8 Bi4 O18]'
_cell_volume [387.0812]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0000 0.2583 1.0
Ga Ga1 4 0.1487 0.3373 0.5000 1.0
Bi Bi2 4 0.1744 0.6712 0.0000 1.0
O O3 8 0.1301 0.2072 0.2422 1.0
O O4 4 0.1300 0.9070 0.5000 1.0
O O5 4 0.1472 0.9312 0.0000 1.0
O O6 2 0.0000 0.5000 0.5000 1.0
]
|
[0.485,0.701,0.793,0.238,0.38,0.324,0.416,0.972,0.553,0.414,0.727,0.567,0.516,0.474,0.65,0.859,0.53,0.749,0.661,0.423,1.0,0.842,0.551,0.464,0.404,0.399,0.366,0.365,0.323,0.299,0.299,0.286,0.283,0.279,0.256,0.253,0.25,0.249,0.238,0.236]
|
COD
|
2015315
|
Cr2H4InNaO10
|
data_[Na2Cr4In2H8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7410]
_cell_length_b [5.5670]
_cell_length_c [7.4970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaCr2In(H2O5)2]
_chemical_formula_sum '[Na2 Cr4 In2 H8 O20]'
_cell_volume [410.2251]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.5000 1.0
Cr Cr1 4 0.1111 0.5000 0.3145 1.0
In In2 2 0.0000 0.0000 0.0000 1.0
H H3 4 0.2290 0.5000 0.8070 1.0
H H4 4 0.2400 0.0000 0.9720 1.0
O O5 8 0.0193 0.2525 0.2181 1.0
O O6 4 0.1479 0.5000 0.5428 1.0
O O7 4 0.2171 0.0000 0.0714 1.0
O O8 4 0.2492 0.5000 0.2785 1.0
]
|
[0.406,0.388,0.857,0.427,0.661,0.863,0.409,0.774,0.73,0.915,0.849,0.734,0.819,0.412,0.821,0.593,0.84,0.437,0.764,0.613,1.0,0.893,0.714,0.703,0.679,0.622,0.592,0.494,0.47,0.422,0.408,0.384,0.356,0.32,0.29,0.268,0.268,0.255,0.224,0.22]
|
COD
|
2200377
|
Eu2S4Si
|
data_[Eu4Si2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5240]
_cell_length_b [6.5910]
_cell_length_c [8.2050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Eu2SiS4]
_chemical_formula_sum '[Eu4 Si2 S8]'
_cell_volume [334.9884]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 2 0.2224 0.7500 0.4280 1.0
Eu Eu1 2 0.2847 0.7500 0.9517 1.0
Si Si2 2 0.2807 0.2500 0.2040 1.0
S S3 4 0.4948 0.5010 0.2645 1.0
S S4 2 0.0833 0.2500 0.3663 1.0
S S5 2 0.1140 0.2500 0.9362 1.0
]
|
[0.49,0.3,0.619,0.341,0.517,0.443,0.341,0.374,0.819,0.374,0.396,0.678,0.396,0.608,0.583,0.511,0.677,0.218,0.608,0.32,1.0,0.787,0.769,0.705,0.696,0.686,0.627,0.579,0.526,0.485,0.47,0.468,0.468,0.459,0.417,0.404,0.399,0.387,0.377,0.341]
|
COD
|
1560964
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7595]
_cell_length_b [8.9946]
_cell_length_c [13.0230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1026.0410]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2230 0.6899 0.0010 1.0
P P1 4 0.0059 0.0041 0.7049 1.0
P P2 4 0.1867 0.2462 0.4999 1.0
P P3 4 0.2577 0.0482 0.1642 1.0
P P4 4 0.2704 0.0508 0.8361 1.0
P P5 4 0.4953 0.5019 0.8255 1.0
O O6 4 0.0316 0.1868 0.9958 1.0
O O7 4 0.0849 0.6173 0.8477 1.0
O O8 4 0.0875 0.6161 0.1510 1.0
O O9 4 0.0979 0.0762 0.2104 1.0
O O10 4 0.1234 0.0934 0.7761 1.0
O O11 4 0.2118 0.0854 0.4999 1.0
O O12 4 0.2715 0.5945 0.3855 1.0
O O13 4 0.2767 0.5921 0.6104 1.0
O O14 4 0.2791 0.1900 0.0980 1.0
O O15 4 0.2927 0.1864 0.9098 1.0
O O16 4 0.3725 0.0808 0.2527 1.0
O O17 4 0.4027 0.0826 0.7604 1.0
O O18 4 0.4175 0.6159 0.1226 1.0
O O19 4 0.4203 0.6204 0.8823 1.0
]
|
[0.267,0.339,0.341,0.462,0.566,0.518,0.518,0.564,0.273,0.271,0.474,0.902,0.664,0.697,0.901,0.628,0.258,0.668,0.672,0.671,1.0,0.573,0.531,0.524,0.499,0.496,0.461,0.447,0.436,0.386,0.355,0.314,0.311,0.309,0.29,0.289,0.28,0.278,0.265,0.261]
|
COD
|
2104045
|
NaO6Si2Ti
|
data_[Na2Ti2Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2967]
_cell_length_b [6.5100]
_cell_length_c [6.6150]
_cell_angle_alpha [84.5900]
_cell_angle_beta [77.7300]
_cell_angle_gamma [77.7600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaTi(SiO3)2]
_chemical_formula_sum '[Na2 Ti2 Si4 O12]'
_cell_volume [217.5287]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2410 0.1964 0.2999 1.0
Ti Ti1 2 0.2583 0.5978 0.9052 1.0
Si Si2 2 0.2409 0.1212 0.7959 1.0
Si Si3 2 0.2576 0.6999 0.3850 1.0
O O4 2 0.0148 0.1393 0.6572 1.0
O O5 2 0.1472 0.3076 0.9595 1.0
O O6 2 0.1931 0.6072 0.6181 1.0
O O7 2 0.3022 0.8880 0.8927 1.0
O O8 2 0.3537 0.5343 0.2020 1.0
O O9 2 0.4837 0.8451 0.3597 1.0
]
|
[0.742,0.732,0.33,0.626,0.624,0.828,0.627,0.861,0.831,0.827,0.927,0.735,0.85,0.701,0.682,0.402,0.743,0.398,0.683,0.341,1.0,0.941,0.896,0.713,0.67,0.642,0.632,0.603,0.583,0.581,0.578,0.572,0.561,0.545,0.539,0.519,0.502,0.496,0.478,0.478]
|
COD
|
2017663
|
As2O6Zn3
|
data_[Zn12As8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2438]
_cell_length_b [5.1781]
_cell_length_c [15.8222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn3(AsO3)2]
_chemical_formula_sum '[Zn12 As8 O24]'
_cell_volume [669.7119]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1301 0.6450 0.2600 1.0
Zn Zn1 4 0.3905 0.6274 0.4336 1.0
Zn Zn2 4 0.4893 0.5498 0.1885 1.0
As As3 4 0.1666 0.1336 0.3938 1.0
As As4 4 0.2584 0.0411 0.1306 1.0
O O5 4 0.0765 0.0023 0.2960 1.0
O O6 4 0.2229 0.0600 0.8564 1.0
O O7 4 0.2789 0.7327 0.1766 1.0
O O8 4 0.3610 0.5178 0.8961 1.0
O O9 4 0.3835 0.5040 0.5510 1.0
O O10 4 0.4115 0.1944 0.2011 1.0
]
|
[0.552,0.925,0.464,0.592,0.604,0.456,0.257,0.656,0.578,0.816,0.404,0.651,0.305,0.352,0.515,0.951,0.987,0.794,0.862,0.757,1.0,0.824,0.803,0.691,0.661,0.624,0.579,0.566,0.46,0.449,0.396,0.385,0.384,0.376,0.372,0.326,0.322,0.316,0.303,0.273]
|
COD
|
2233890
|
C4OS5
|
data_[C8S10O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [3.9638]
_cell_length_b [11.0211]
_cell_length_c [8.8323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [C4S5O]
_chemical_formula_sum '[C8 S10 O2]'
_cell_volume [373.1095]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.3700 0.3137 0.5810 1.0
C C1 2 0.4201 0.2000 0.6361 1.0
C C2 2 0.7968 0.3375 0.8518 1.0
C C3 2 0.9857 0.1781 0.3637 1.0
S S4 2 0.0917 0.3317 0.3938 1.0
S S5 2 0.2007 0.0838 0.5169 1.0
S S6 2 0.5769 0.4311 0.6947 1.0
S S7 2 0.6939 0.1795 0.8209 1.0
S S8 2 0.7108 0.1325 0.2126 1.0
O O9 2 0.0283 0.3735 0.9824 1.0
]
|
[0.3,0.27,0.3,0.646,0.357,0.379,0.273,0.531,0.47,0.273,0.646,0.565,0.402,0.402,0.394,0.552,0.708,0.565,0.551,0.594,1.0,0.94,0.723,0.478,0.464,0.449,0.354,0.345,0.343,0.309,0.308,0.306,0.306,0.299,0.294,0.283,0.276,0.271,0.265,0.264]
|
COD
|
2218561
|
B5Ca3La3O15
|
data_[Ca6La6B10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.5300]
_cell_length_b [10.5300]
_cell_length_c [6.3980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ca3La3(BO3)5]
_chemical_formula_sum '[Ca6 La6 B10 O30]'
_cell_volume [614.3723]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0533 0.5267 0.7626 1.0
La La1 6 0.1561 0.3121 0.0823 1.0
B B2 6 0.1989 0.3978 0.5473 1.0
B B3 2 0.0000 0.0000 0.2435 1.0
B B4 2 0.3333 0.6667 0.0980 1.0
O O5 12 0.0722 0.3728 0.4462 1.0
O O6 6 0.0753 0.1507 0.7399 1.0
O O7 6 0.1810 0.5905 0.0984 1.0
O O8 6 0.2266 0.4531 0.7443 1.0
]
|
[0.545,0.677,0.506,0.394,0.287,0.678,0.48,0.495,0.545,0.216,0.872,0.378,0.439,0.623,0.439,0.187,0.506,0.287,0.678,0.834,1.0,0.805,0.743,0.738,0.554,0.544,0.531,0.53,0.526,0.508,0.468,0.453,0.439,0.419,0.403,0.4,0.4,0.392,0.386,0.347]
|
COD
|
2012558
|
MnP2Rb2S6
|
data_[Rb4Mn2P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1570]
_cell_length_b [12.3080]
_cell_length_c [9.0850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4455]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Mn(PS3)2]
_chemical_formula_sum '[Rb4 Mn2 P4 S12]'
_cell_volume [567.7551]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2043 0.1734 0.9753 1.0
Mn Mn1 2 0.5000 0.0000 0.5000 1.0
P P2 4 0.1550 0.5400 0.1252 1.0
S S3 4 0.0249 0.0774 0.2535 1.0
S S4 4 0.2735 0.6673 0.0466 1.0
S S5 4 0.4501 0.0697 0.7518 1.0
]
|
[0.867,0.674,0.367,0.812,0.48,0.322,0.377,0.426,0.408,0.625,0.683,0.463,0.684,0.463,0.643,0.45,0.895,0.695,0.559,0.846,1.0,0.78,0.718,0.654,0.589,0.571,0.523,0.464,0.458,0.445,0.413,0.392,0.373,0.353,0.353,0.311,0.306,0.305,0.285,0.279]
|
COD
|
2243989
|
O8SnTe3
|
data_[Sn8Te24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.1574]
_cell_length_b [11.1574]
_cell_length_c [11.1574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [SnTe3O8]
_chemical_formula_sum '[Sn8 Te24 O64]'
_cell_volume [1388.9577]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.0000 0.0000 0.0000 1.0
Te Te1 24 0.0000 0.2500 0.2058 1.0
O O2 48 0.0676 0.1374 0.6003 1.0
O O3 16 0.1679 0.1679 0.1679 1.0
]
|
[0.635,0.946,0.511,0.677,0.797,0.995,0.909,0.982,0.649,0.42,0.995,0.934,0.691,0.691,0.649,0.909,0.897,0.25,0.885,0.934,1.0,0.638,0.603,0.075,0.063,0.061,0.054,0.052,0.05,0.046,0.036,0.031,0.028,0.026,0.023,0.02,0.015,0.005,0.004,0.0]
|
COD
|
2234914
|
Ba2H6MnO16P4
|
data_[Ba4Mn2P8H12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4168]
_cell_length_b [10.1048]
_cell_length_c [12.1830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2MnP4(H3O8)2]
_chemical_formula_sum '[Ba4 Mn2 P8 H12 O32]'
_cell_volume [656.3078]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3654 0.6495 0.6770 1.0
Mn Mn1 2 0.5000 0.0000 0.5000 1.0
P P2 4 0.0807 0.5127 0.1929 1.0
P P3 4 0.2631 0.1993 0.0524 1.0
H H4 4 0.0650 0.6970 0.9500 1.0
H H5 4 0.0930 0.1680 0.2580 1.0
H H6 4 0.2110 0.0210 0.9390 1.0
O O7 4 0.0222 0.7376 0.4797 1.0
O O8 4 0.0251 0.6640 0.2131 1.0
O O9 4 0.1238 0.0571 0.8057 1.0
O O10 4 0.1502 0.5497 0.8797 1.0
O O11 4 0.2616 0.0506 0.0130 1.0
O O12 4 0.3167 0.5118 0.1418 1.0
O O13 4 0.3420 0.1957 0.1778 1.0
O O14 4 0.4241 0.2178 0.4898 1.0
]
|
[0.504,0.366,0.457,0.771,0.573,0.381,0.663,0.346,0.613,0.269,0.605,0.387,0.53,0.381,0.911,0.982,0.437,0.299,0.524,0.286,1.0,0.869,0.867,0.776,0.706,0.68,0.637,0.628,0.622,0.596,0.592,0.585,0.573,0.572,0.568,0.546,0.528,0.51,0.483,0.483]
|
COD
|
2022881
|
CsI4
|
data_[Cs4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6370]
_cell_length_b [8.6017]
_cell_length_c [10.4967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsI4]
_chemical_formula_sum '[Cs4 I16]'
_cell_volume [783.4643]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2215 0.1207 0.3086 1.0
I I1 4 0.0521 0.6485 0.9987 1.0
I I2 4 0.1739 0.5023 0.4521 1.0
I I3 4 0.3870 0.7146 0.3958 1.0
I I4 4 0.4364 0.0888 0.6899 1.0
]
|
[0.302,0.439,0.398,0.448,0.483,0.645,0.599,0.997,0.645,0.812,0.717,0.754,0.826,0.761,0.621,0.682,0.853,0.794,0.781,0.38,1.0,0.646,0.634,0.627,0.604,0.581,0.581,0.482,0.458,0.445,0.44,0.439,0.432,0.416,0.41,0.403,0.378,0.365,0.353,0.343]
|
COD
|
2010849
|
CeK9P4S16
|
data_[K36Ce4P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.2420]
_cell_length_b [9.7880]
_cell_length_c [17.5240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K9Ce(PS4)4]
_chemical_formula_sum '[K36 Ce4 P16 S64]'
_cell_volume [3137.4256]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0829 0.4872 0.9782 1.0
K K1 8 0.0831 0.9859 0.1048 1.0
K K2 8 0.2354 0.2614 0.8693 1.0
K K3 8 0.2475 0.2389 0.3698 1.0
K K4 4 0.0000 0.2535 0.7500 0.968
Ce Ce5 4 0.0000 0.2535 0.7500 0.032
Ce Ce6 4 0.0000 0.2462 0.2500 0.968
K K7 4 0.0000 0.2462 0.2500 0.032
P P8 8 0.1281 0.4859 0.2105 1.0
P P9 8 0.1293 0.0049 0.4180 1.0
S S10 8 0.0741 0.3214 0.1392 1.0
S S11 8 0.0769 0.1719 0.4360 1.0
S S12 8 0.0859 0.3439 0.6413 1.0
S S13 8 0.0862 0.1628 0.9455 1.0
S S14 8 0.1067 0.0161 0.2920 1.0
S S15 8 0.1072 0.4750 0.3149 1.0
S S16 8 0.2372 0.4792 0.2441 1.0
S S17 8 0.2377 0.0101 0.4924 1.0
]
|
[0.783,0.916,0.612,0.646,0.641,0.626,0.75,0.338,0.809,0.58,0.989,0.822,0.426,0.847,0.97,0.911,0.828,0.303,0.703,0.872,1.0,0.968,0.922,0.904,0.895,0.888,0.815,0.806,0.804,0.802,0.738,0.719,0.719,0.686,0.686,0.686,0.682,0.682,0.681,0.681]
|
COD
|
2017847
|
B2Mg5O10Ti
|
data_[Mg10Ti2B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.2636]
_cell_length_b [12.2989]
_cell_length_c [3.0131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Mg5Ti(BO5)2]
_chemical_formula_sum '[Mg10 Ti2 B4 O20]'
_cell_volume [343.2876]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0015 0.2180 0.5000 1.0
Mg Mg1 2 0.0000 0.0000 0.0000 1.0
Mg Mg2 2 0.0000 0.5000 0.5000 1.0
Ti Ti3 4 0.2386 0.3840 0.0000 0.5
Mg Mg4 4 0.2386 0.3840 0.0000 0.5
B B5 4 0.2255 0.6398 0.0000 1.0
O O6 4 0.1095 0.3568 0.5000 1.0
O O7 4 0.1183 0.9235 0.5000 1.0
O O8 4 0.1257 0.1425 0.0000 1.0
O O9 4 0.1497 0.7370 0.0000 1.0
O O10 4 0.1498 0.5426 0.0000 1.0
]
|
[0.16,0.689,0.835,0.916,0.882,0.927,0.856,0.08,0.733,0.947,0.758,0.932,0.936,0.923,0.395,0.44,0.763,0.877,0.779,0.972,1.0,0.493,0.404,0.34,0.282,0.211,0.188,0.118,0.117,0.111,0.107,0.096,0.081,0.075,0.075,0.061,0.05,0.049,0.044,0.037]
|
COD
|
2009102
|
Ag5IO7P2
|
data_[Ag20P8I4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.7920]
_cell_length_b [9.1240]
_cell_length_c [13.0590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ag5P2IO7]
_chemical_formula_sum '[Ag20 P8 I4 O28]'
_cell_volume [928.4193]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0419 0.4153 0.2677 0.5
Ag Ag1 4 0.0458 0.4281 0.2600 0.5
Ag Ag2 4 0.1401 0.5006 0.6287 1.0
Ag Ag3 4 0.1504 0.5376 0.9176 0.5
Ag Ag4 4 0.1555 0.5173 0.9210 0.5
Ag Ag5 4 0.1669 0.0462 0.4631 1.0
Ag Ag6 4 0.2013 0.2124 0.7921 1.0
P P7 4 0.0505 0.1939 0.0605 1.0
P P8 4 0.1860 0.8542 0.7225 1.0
I I9 4 0.1630 0.7408 0.0778 1.0
O O10 4 0.0028 0.9076 0.7092 1.0
O O11 4 0.0514 0.3602 0.0686 1.0
O O12 4 0.0649 0.1340 0.9529 1.0
O O13 4 0.0917 0.6244 0.3759 1.0
O O14 4 0.1940 0.6977 0.7595 1.0
O O15 4 0.2103 0.0397 0.2863 1.0
O O16 4 0.2330 0.1396 0.1088 1.0
]
|
[0.461,0.414,0.414,0.34,0.34,0.359,0.359,0.518,0.663,0.589,0.474,0.478,0.478,0.676,0.407,0.344,0.344,0.407,0.335,0.347,1.0,0.951,0.935,0.839,0.818,0.682,0.661,0.626,0.612,0.532,0.518,0.462,0.458,0.437,0.436,0.433,0.427,0.423,0.372,0.346]
|
COD
|
2244220
|
C2Cl2CoO4Rb2
|
data_[Rb4Co2C4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.3445]
_cell_length_b [6.4380]
_cell_length_c [12.5866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Rb2CoC2(ClO2)2]
_chemical_formula_sum '[Rb4 Co2 C4 Cl4 O8]'
_cell_volume [433.0784]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.1536 1.0
Co Co1 2 0.0000 0.5000 0.0000 1.0
C C2 4 0.0000 0.1225 0.5000 1.0
Cl Cl3 4 0.0000 0.5000 0.1975 1.0
O O4 8 0.2089 0.2102 0.5000 1.0
]
|
[0.591,0.723,0.597,0.862,0.587,0.544,0.884,0.932,0.711,0.3,0.873,0.915,0.848,0.959,0.578,0.967,0.908,0.913,0.988,0.913,1.0,0.599,0.52,0.479,0.444,0.394,0.333,0.32,0.283,0.282,0.244,0.21,0.185,0.18,0.144,0.114,0.113,0.103,0.093,0.093]
|
COD
|
2243250
|
H2O4S2Sr
|
data_[Sr2H4S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6858]
_cell_length_b [5.9178]
_cell_length_c [9.0167]
_cell_angle_alpha [84.8890]
_cell_angle_beta [87.2840]
_cell_angle_gamma [80.7850]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrH2(SO2)2]
_chemical_formula_sum '[Sr2 H4 S4 O8]'
_cell_volume [245.6821]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0149 0.7322 0.1681 1.0
H H1 2 0.0240 0.8270 0.4910 1.0
H H2 2 0.2230 0.2260 0.5130 1.0
S S3 2 0.4450 0.5860 0.6874 1.0
S S4 2 0.4704 0.2079 0.1610 1.0
O O5 2 0.0933 0.2002 0.5603 1.0
O O6 2 0.2582 0.3477 0.0604 1.0
O O7 2 0.2615 0.8735 0.9243 1.0
O O8 2 0.3580 0.0090 0.2366 1.0
]
|
[0.316,0.647,0.283,0.559,0.502,0.46,0.35,0.796,0.447,0.311,0.825,0.403,0.639,0.75,0.341,0.73,0.494,0.332,0.546,0.603,1.0,0.572,0.516,0.505,0.485,0.456,0.446,0.446,0.438,0.4,0.394,0.389,0.387,0.385,0.373,0.373,0.366,0.361,0.357,0.356]
|
COD
|
1556408
|
BrF4Rb
|
data_[Rb4Br4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.2991]
_cell_length_b [6.2991]
_cell_length_c [11.4659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [RbBrF4]
_chemical_formula_sum '[Rb4 Br4 F16]'
_cell_volume [454.9516]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.2500 1.0
Br Br1 4 0.0000 0.5000 0.0000 1.0
F F2 16 0.1501 0.3499 0.3834 1.0
]
|
[0.578,0.577,0.36,0.921,0.951,0.722,0.754,0.57,0.913,0.624,0.924,0.281,0.976,0.969,0.892,0.346,0.625,0.883,-100,-100,1.0,0.807,0.649,0.594,0.528,0.239,0.234,0.067,0.056,0.043,0.034,0.029,0.023,0.009,0.005,0.002,0.001,0.0,-100,-100]
|
COD
|
2218322
|
BH6LiMgO11P2
|
data_[Li6Mg6B6P12H24O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_522]
_cell_length_a [9.4139]
_cell_length_b [9.4139]
_cell_length_c [15.7113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [179]
_chemical_formula_structural [LiMgBP2H4O11]
_chemical_formula_sum '[Li6 Mg6 B6 P12 H24 O66]'
_cell_volume [1205.8184]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 12 0.1070 0.2500 0.8456 0.287
Li Li1 6 0.2395 0.4790 0.7500 0.426
Mg Mg2 6 0.1069 0.5534 0.9167 1.0
B B3 6 0.1504 0.3008 0.2500 1.0
P P4 12 0.1711 0.3859 0.0809 1.0
H H5 12 0.1273 0.4618 0.5758 1.0
H H6 12 0.1925 0.5619 0.6465 1.0
O O7 12 0.0224 0.2112 0.0643 1.0
O O8 12 0.0618 0.3810 0.4508 1.0
O O9 12 0.0875 0.1932 0.7334 0.5
O O10 12 0.1441 0.5159 0.0419 1.0
O O11 12 0.1783 0.4140 0.1793 1.0
O O12 12 0.1958 0.4848 0.6171 1.0
]
|
[0.366,0.703,0.308,0.338,0.626,0.497,0.771,0.637,0.498,0.94,0.242,0.832,0.741,0.328,0.832,0.351,0.136,0.801,0.467,0.529,1.0,0.636,0.604,0.595,0.511,0.486,0.469,0.426,0.384,0.374,0.363,0.346,0.345,0.342,0.337,0.308,0.305,0.255,0.248,0.247]
|
COD
|
1560824
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7200]
_cell_length_b [8.8840]
_cell_length_c [12.9140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1000.3808]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2776 0.1909 0.9985 1.0
P P1 4 0.0080 0.0034 0.1721 1.0
P P2 4 0.2245 0.5516 0.1641 1.0
P P3 4 0.2475 0.5468 0.8345 1.0
P P4 4 0.3147 0.7447 0.5000 1.0
P P5 4 0.4901 0.5065 0.2974 1.0
O O6 4 0.0777 0.1246 0.1119 1.0
O O7 4 0.0836 0.1156 0.8776 1.0
O O8 4 0.0859 0.5829 0.2362 1.0
O O9 4 0.1388 0.5793 0.7406 1.0
O O10 4 0.2046 0.6863 0.0877 1.0
O O11 4 0.2207 0.0935 0.3907 1.0
O O12 4 0.2233 0.6928 0.8995 1.0
O O13 4 0.2332 0.0965 0.6159 1.0
O O14 4 0.2907 0.5808 0.5009 1.0
O O15 4 0.3681 0.6004 0.2295 1.0
O O16 4 0.4121 0.1166 0.8506 1.0
O O17 4 0.4123 0.5697 0.7931 1.0
O O18 4 0.4146 0.1199 0.1480 1.0
O O19 4 0.4691 0.6864 0.0064 1.0
]
|
[0.27,0.275,0.341,0.272,0.344,0.572,0.673,0.466,0.525,0.569,0.524,0.46,0.667,0.226,0.476,0.633,0.473,0.915,0.667,0.481,1.0,0.656,0.605,0.559,0.543,0.511,0.485,0.474,0.453,0.452,0.428,0.405,0.383,0.378,0.372,0.342,0.328,0.323,0.319,0.316]
|
COD
|
2203586
|
C15Cl8O
|
data_[C120Cl64O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [22.9790]
_cell_length_b [8.7180]
_cell_length_c [15.6970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [C15Cl8O]
_chemical_formula_sum '[C120 Cl64 O8]'
_cell_volume [3144.5945]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 16 0.0303 0.2195 0.0187 1.0
C C1 16 0.0311 0.1071 0.4015 1.0
C C2 16 0.0517 0.0116 0.3366 1.0
C C3 16 0.0640 0.1936 0.4573 1.0
C C4 16 0.1105 0.0000 0.3260 1.0
C C5 16 0.1254 0.1803 0.4441 1.0
C C6 16 0.1468 0.0854 0.3809 1.0
C C7 8 0.0000 0.0560 0.7077 1.0
Cl Cl8 16 0.0646 0.1151 0.0966 1.0
Cl Cl9 16 0.1396 0.1132 0.7524 1.0
Cl Cl10 16 0.1748 0.2179 0.0024 1.0
Cl Cl11 16 0.2209 0.0724 0.3647 1.0
O O12 8 0.0000 0.1456 0.7663 1.0
]
|
[0.213,0.819,0.306,0.522,0.514,0.56,0.866,0.361,0.863,0.455,0.794,0.474,0.255,0.589,0.937,0.346,0.969,0.752,0.395,0.574,1.0,0.914,0.866,0.604,0.487,0.311,0.289,0.274,0.207,0.187,0.176,0.173,0.161,0.156,0.153,0.15,0.141,0.127,0.125,0.124]
|
COD
|
2216090
|
H4I3NPb
|
data_[H16Pb4I12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3029]
_cell_length_b [4.7411]
_cell_length_c [17.2880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H4PbI3N]
_chemical_formula_sum '[H16 Pb4 I12 N4]'
_cell_volume [844.4683]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1290 0.1150 0.3260 1.0
H H1 4 0.0370 0.2500 0.3590 1.0
H H2 4 0.0480 0.2500 0.2850 1.0
Pb Pb3 4 0.1682 0.7500 0.0585 1.0
I I4 4 0.0239 0.7500 0.8836 1.0
I I5 4 0.1574 0.7500 0.4870 1.0
I I6 4 0.1907 0.2500 0.7141 1.0
N N7 4 0.0868 0.2500 0.3243 1.0
]
|
[0.191,0.87,0.302,0.449,0.924,0.899,0.387,0.468,0.918,0.356,0.703,0.483,0.952,0.416,0.433,0.41,0.437,0.457,0.531,0.405,1.0,0.586,0.572,0.532,0.427,0.415,0.402,0.379,0.358,0.303,0.289,0.284,0.282,0.272,0.27,0.259,0.255,0.242,0.219,0.212]
|
COD
|
2224479
|
NaO7P2Sc
|
data_[Na4Sc4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9044]
_cell_length_b [5.3300]
_cell_length_c [13.4759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7436]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaScP2O7]
_chemical_formula_sum '[Na4 Sc4 P8 O28]'
_cell_volume [576.0933]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.4508 0.7310 0.3102 1.0
Sc Sc1 4 0.2606 0.7390 0.5278 1.0
P P2 4 0.1681 0.2459 0.1472 1.0
P P3 4 0.3185 0.2237 0.3832 1.0
O O4 4 0.0110 0.7456 0.9366 1.0
O O5 4 0.1652 0.2187 0.7654 1.0
O O6 4 0.2550 0.5047 0.6535 1.0
O O7 4 0.2724 0.0381 0.6349 1.0
O O8 4 0.2982 0.0953 0.9626 1.0
O O9 4 0.3092 0.5507 0.9122 1.0
O O10 4 0.4759 0.2273 0.8671 1.0
]
|
[0.503,0.409,0.722,0.228,0.242,0.349,0.465,0.595,0.699,0.619,0.513,0.493,0.802,0.87,0.698,0.834,0.973,0.806,0.42,0.593,1.0,0.977,0.928,0.897,0.891,0.887,0.664,0.477,0.453,0.433,0.407,0.397,0.397,0.375,0.366,0.35,0.346,0.345,0.34,0.34]
|
COD
|
2022342
|
Ni3Se2
|
data_[Ni9Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [6.0281]
_cell_length_b [6.0281]
_cell_length_c [7.2488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Ni3Se2]
_chemical_formula_sum '[Ni9 Se6]'
_cell_volume [228.1202]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 9 0.0000 0.7531 0.0000 1.0
Se Se1 6 0.0000 0.0000 0.2600 1.0
]
|
[0.744,0.954,0.735,0.863,0.735,0.53,0.333,0.948,0.945,0.954,0.832,0.536,0.536,0.692,0.406,0.832,-100,-100,-100,-100,1.0,0.965,0.905,0.867,0.718,0.641,0.574,0.422,0.419,0.316,0.306,0.205,0.136,0.135,0.111,0.036,-100,-100,-100,-100]
|
COD
|
1560876
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.9690]
_cell_length_b [8.7270]
_cell_length_c [8.9220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1009.7961]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2228 0.6903 1.0
P P1 8 0.1651 0.2636 0.0491 1.0
P P2 4 0.0000 0.1849 0.2549 1.0
P P3 4 0.1720 0.5000 0.5000 1.0
P P4 4 0.2023 0.0000 0.5000 1.0
O O5 8 0.0940 0.2841 0.1879 1.0
O O6 8 0.1125 0.2721 0.9047 1.0
O O7 8 0.1171 0.4190 0.6191 1.0
O O8 8 0.1487 0.0861 0.6177 1.0
O O9 8 0.2193 0.1072 0.0847 1.0
O O10 8 0.2479 0.3882 0.0830 1.0
O O11 4 0.0000 0.0296 0.1880 1.0
O O12 4 0.0000 0.2102 0.4192 1.0
]
|
[0.273,0.753,0.711,0.871,0.583,0.998,0.675,0.219,0.486,0.345,0.269,0.472,0.571,0.4,0.752,0.539,0.656,0.58,0.593,0.987,1.0,0.54,0.5,0.481,0.462,0.43,0.35,0.35,0.323,0.32,0.311,0.292,0.288,0.286,0.265,0.26,0.244,0.238,0.237,0.231]
|
COD
|
2221769
|
As2K3O14V3
|
data_[K12V12As8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7490]
_cell_length_b [16.5600]
_cell_length_c [10.2120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3V3(AsO7)2]
_chemical_formula_sum '[K12 V12 As8 O56]'
_cell_volume [1310.4390]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0819 0.1073 0.5429 1.0
K K1 4 0.0357 0.7500 0.8514 1.0
V V2 8 0.2018 0.0585 0.2185 1.0
V V3 4 0.2409 0.2500 0.7718 1.0
As As4 8 0.1084 0.0756 0.9050 1.0
O O5 8 0.0883 0.5366 0.1225 1.0
O O6 8 0.0950 0.5457 0.6786 1.0
O O7 8 0.1232 0.1168 0.0562 1.0
O O8 8 0.1237 0.1539 0.7961 1.0
O O9 8 0.1942 0.1445 0.2994 1.0
O O10 8 0.2205 0.5144 0.3753 1.0
O O11 4 0.0931 0.7500 0.3710 1.0
O O12 4 0.1937 0.7500 0.1193 1.0
]
|
[0.39,0.598,0.343,0.394,0.527,0.282,0.524,0.193,0.687,0.273,0.883,0.74,0.665,0.34,0.919,0.409,0.814,0.312,0.975,0.36,1.0,0.882,0.877,0.363,0.302,0.302,0.284,0.257,0.254,0.251,0.248,0.247,0.234,0.206,0.204,0.198,0.195,0.191,0.177,0.171]
|
COD
|
2204979
|
FeGe3La
|
data_[La2Fe2Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.3660]
_cell_length_b [4.3660]
_cell_length_c [9.9726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [LaFeGe3]
_chemical_formula_sum '[La2 Fe2 Ge6]'
_cell_volume [190.0973]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0000 1.0
Fe Fe1 2 0.0000 0.0000 0.6636 1.0
Ge Ge2 4 0.0000 0.5000 0.2569 1.0
Ge Ge3 2 0.0000 0.0000 0.4331 1.0
]
|
[0.503,0.799,0.706,0.379,0.848,0.848,0.754,0.792,0.558,0.77,0.799,0.605,0.706,0.934,0.379,0.784,0.886,0.881,0.881,0.247,1.0,0.814,0.728,0.69,0.506,0.467,0.369,0.339,0.256,0.255,0.246,0.186,0.163,0.148,0.134,0.133,0.107,0.086,0.058,0.014]
|
COD
|
2201252
|
As3Cr2Na3O12
|
data_[Na24Cr16As24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.1880]
_cell_length_b [12.1880]
_cell_length_c [12.1880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Na3Cr2(AsO4)3]
_chemical_formula_sum '[Na24 Cr16 As24 O96]'
_cell_volume [1810.4950]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 24 0.0000 0.2500 0.1250 1.0
Cr Cr1 16 0.0000 0.0000 0.0000 1.0
As As2 24 0.0000 0.2500 0.3750 1.0
O O3 96 0.0382 0.0474 0.6519 1.0
]
|
[0.466,0.627,0.808,0.797,0.383,0.59,0.819,0.892,0.85,0.401,0.84,0.881,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.754,0.414,0.229,0.112,0.086,0.04,0.035,0.016,0.011,0.006,0.003,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
4317526
|
AsCl3
|
data_[As4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.2964]
_cell_length_b [9.4750]
_cell_length_c [11.3310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AsCl3]
_chemical_formula_sum '[As4 Cl12]'
_cell_volume [461.2668]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.0121 0.6989 0.7878 1.0
Cl Cl1 4 0.2327 0.2964 0.1238 1.0
Cl Cl2 4 0.2404 0.1349 0.3790 1.0
Cl Cl3 4 0.2486 0.4778 0.3677 1.0
]
|
[0.459,0.208,0.135,0.785,0.523,0.422,0.467,0.326,0.488,0.586,0.76,0.267,0.493,0.272,0.942,0.351,0.515,0.282,0.501,0.579,1.0,0.855,0.698,0.551,0.516,0.493,0.485,0.465,0.463,0.399,0.39,0.38,0.379,0.371,0.362,0.333,0.323,0.317,0.296,0.295]
|
COD
|
1529501
|
F6K2O6Rb4W2
|
data_[K4Rb8W4O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9402]
_cell_length_b [8.9402]
_cell_length_c [8.9402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KRb2W(OF)3]
_chemical_formula_sum '[K4 Rb8 W4 O12 F12]'
_cell_volume [714.5649]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1.0
K K1 4 0.0000 0.0000 0.5000 1.0
W W2 4 0.0000 0.0000 0.0000 1.0
F F3 24 0.0000 0.0000 0.2121 0.5
O O4 24 0.0000 0.0000 0.2121 0.5
]
|
[0.814,0.448,0.968,0.648,0.814,0.191,0.921,0.49,0.386,0.921,0.997,0.591,0.844,0.775,0.591,0.775,0.386,-100,-100,-100,1.0,0.759,0.517,0.418,0.312,0.18,0.108,0.082,0.073,0.065,0.043,0.041,0.04,0.027,0.025,0.015,0.01,-100,-100,-100]
|
COD
|
2019918
|
As2BaCuO7
|
data_[Ba4Cu4As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7343]
_cell_length_b [8.4722]
_cell_length_c [14.1705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCuAs2O7]
_chemical_formula_sum '[Ba4 Cu4 As8 O28]'
_cell_volume [634.8958]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0027 0.1518 0.2863 1.0
Cu Cu1 4 0.3297 0.1411 0.6196 1.0
As As2 4 0.3362 0.6833 0.0079 1.0
As As3 4 0.4022 0.5337 0.6552 1.0
O O4 4 0.0986 0.6598 0.8966 1.0
O O5 4 0.1579 0.5601 0.6881 1.0
O O6 4 0.3036 0.5920 0.1077 1.0
O O7 4 0.3293 0.6151 0.5341 1.0
O O8 4 0.3352 0.1234 0.7630 1.0
O O9 4 0.3674 0.1484 0.4868 1.0
O O10 4 0.4856 0.1528 0.1488 1.0
]
|
[0.346,0.282,0.576,0.36,0.677,0.876,0.476,0.869,0.474,0.621,0.735,0.782,0.311,0.423,0.672,0.33,0.829,0.29,0.724,0.478,1.0,0.778,0.622,0.383,0.37,0.359,0.337,0.335,0.332,0.331,0.329,0.326,0.318,0.312,0.304,0.295,0.269,0.268,0.253,0.249]
|
COD
|
2243960
|
B2Rh3Sm
|
data_[Sm1B2Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.4438]
_cell_length_b [5.4438]
_cell_length_c [3.1190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SmB2Rh3]
_chemical_formula_sum '[Sm1 B2 Rh3]'
_cell_volume [80.0482]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 1 0.0000 0.0000 0.0000 1.0
B B1 2 0.3333 0.6667 0.0000 1.0
Rh Rh2 3 0.0000 0.5000 0.5000 1.0
]
|
[0.424,0.424,0.766,0.907,0.664,0.365,0.802,0.882,0.907,0.209,0.569,0.802,0.537,0.652,0.652,0.847,0.569,0.209,0.74,0.985,1.0,0.612,0.465,0.462,0.302,0.299,0.193,0.188,0.17,0.109,0.102,0.091,0.021,0.018,0.013,0.012,0.007,0.007,0.006,0.004]
|
COD
|
2227111
|
KO12P4Pr
|
data_[K2Pr2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.2872]
_cell_length_b [8.4570]
_cell_length_c [8.0268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KPr(PO3)4]
_chemical_formula_sum '[K2 Pr2 P8 O24]'
_cell_volume [494.3749]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2277 0.8150 0.2800 1.0
Pr Pr1 2 0.2653 0.1200 0.7580 1.0
P P2 2 0.0652 0.7428 0.9013 1.0
P P3 2 0.1225 0.3727 0.3953 1.0
P P4 2 0.3965 0.5412 0.8956 1.0
P P5 2 0.4986 0.7668 0.6198 1.0
O O6 2 0.0380 0.5264 0.3490 1.0
O O7 2 0.0430 0.2371 0.2744 1.0
O O8 2 0.0646 0.2115 0.9647 1.0
O O9 2 0.1115 0.3146 0.5690 1.0
O O10 2 0.1825 0.8846 0.9265 1.0
O O11 2 0.1865 0.5889 0.8730 1.0
O O12 2 0.3309 0.8665 0.6137 1.0
O O13 2 0.3309 0.3800 0.3433 1.0
O O14 2 0.4143 0.3810 0.8242 1.0
O O15 2 0.4617 0.5717 0.0696 1.0
O O16 2 0.4695 0.1665 0.5283 1.0
O O17 2 0.4926 0.1628 0.2153 1.0
]
|
[0.309,0.301,0.36,0.325,0.309,0.317,0.301,0.569,0.317,0.461,0.469,0.325,0.587,0.502,0.464,0.554,0.47,0.426,0.299,0.295,1.0,0.943,0.909,0.871,0.855,0.854,0.836,0.791,0.788,0.781,0.778,0.735,0.676,0.658,0.644,0.64,0.609,0.608,0.607,0.602]
|
COD
|
1560958
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7710]
_cell_length_b [9.0000]
_cell_length_c [13.0470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1029.8767]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2771 0.1902 0.9988 1.0
P P1 4 0.0063 0.0022 0.1745 1.0
P P2 4 0.2272 0.5517 0.1636 1.0
P P3 4 0.2445 0.5484 0.8354 1.0
P P4 4 0.3133 0.7461 0.5001 1.0
P P5 4 0.4926 0.5054 0.2951 1.0
O O6 4 0.0783 0.1221 0.1160 1.0
O O7 4 0.0829 0.1149 0.8762 1.0
O O8 4 0.0932 0.5815 0.2374 1.0
O O9 4 0.1318 0.5811 0.7447 1.0
O O10 4 0.2069 0.6849 0.0889 1.0
O O11 4 0.2206 0.0920 0.3896 1.0
O O12 4 0.2212 0.6907 0.9014 1.0
O O13 4 0.2299 0.0945 0.6153 1.0
O O14 4 0.2892 0.5842 0.5010 1.0
O O15 4 0.3739 0.5965 0.2254 1.0
O O16 4 0.4064 0.5726 0.7915 1.0
O O17 4 0.4130 0.1152 0.8486 1.0
O O18 4 0.4158 0.1183 0.1510 1.0
O O19 4 0.4671 0.6857 0.0054 1.0
]
|
[0.267,0.461,0.338,0.341,0.566,0.518,0.626,0.647,0.901,0.466,0.27,0.9,0.563,0.88,0.377,0.67,0.882,0.258,0.517,1.0,1.0,0.632,0.58,0.486,0.422,0.406,0.374,0.32,0.312,0.312,0.299,0.277,0.275,0.265,0.247,0.246,0.244,0.243,0.243,0.239]
|
COD
|
2300716
|
H4Na2O6W
|
data_[Na16H32W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4410]
_cell_length_b [10.5690]
_cell_length_c [13.7990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2H4WO6]
_chemical_formula_sum '[Na16 H32 W8 O48]'
_cell_volume [1231.0492]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1556 0.0045 0.9143 1.0
Na Na1 8 0.2407 0.0489 0.1477 1.0
H H2 8 0.0610 0.6580 0.6710 1.0
H H3 8 0.0660 0.6020 0.7563 1.0
H H4 8 0.1370 0.1450 0.3213 1.0
H H5 8 0.2320 0.7080 0.3190 1.0
W W6 8 0.0135 0.1984 0.5228 1.0
O O7 8 0.0375 0.5921 0.6998 1.0
O O8 8 0.0525 0.6771 0.0993 1.0
O O9 8 0.0570 0.1386 0.0417 1.0
O O10 8 0.1315 0.6489 0.8902 1.0
O O11 8 0.1876 0.1073 0.5375 1.0
O O12 8 0.2278 0.1405 0.2990 1.0
]
|
[0.275,0.142,0.607,0.313,0.3,0.476,0.234,0.372,0.496,0.333,0.235,0.611,0.789,0.773,0.344,0.54,0.971,0.563,0.755,0.646,1.0,0.96,0.885,0.864,0.843,0.822,0.785,0.74,0.733,0.616,0.615,0.608,0.602,0.525,0.501,0.488,0.471,0.47,0.469,0.453]
|
COD
|
2102919
|
GeNaO5Ta
|
data_[Na4Ta4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8380]
_cell_length_b [8.9300]
_cell_length_c [7.4140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaTaGeO5]
_chemical_formula_sum '[Na4 Ta4 Ge4 O20]'
_cell_volume [410.9723]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2483 0.5779 0.7423 1.0
Ta Ta1 4 0.2518 0.2479 0.4960 1.0
Ge Ge2 4 0.2493 0.5673 0.2494 1.0
O O3 4 0.0528 0.6871 0.0867 1.0
O O4 4 0.1524 0.0453 0.8879 1.0
O O5 4 0.2506 0.1831 0.2488 1.0
O O6 4 0.3504 0.0446 0.6137 1.0
O O7 4 0.4439 0.6889 0.4112 1.0
]
|
[0.851,0.867,0.864,0.785,0.903,0.567,0.91,0.963,0.704,0.527,0.651,0.867,0.731,0.777,0.828,0.928,0.769,0.661,0.294,0.647,1.0,0.862,0.794,0.726,0.648,0.635,0.629,0.515,0.502,0.501,0.485,0.325,0.32,0.303,0.296,0.237,0.236,0.232,0.177,0.146]
|
COD
|
2242166
|
BaFeMn2O12P3
|
data_[Ba4Mn8Fe4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.5899]
_cell_length_b [17.6467]
_cell_length_c [8.5106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [BaMn2Fe(PO4)3]
_chemical_formula_sum '[Ba4 Mn8 Fe4 P12 O48]'
_cell_volume [989.6976]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0573 0.2500 1.0
Mn Mn1 8 0.1610 0.3657 0.1013 1.0
Fe Fe2 4 0.0000 0.3180 0.7500 1.0
P P3 8 0.1673 0.1794 0.9623 1.0
P P4 4 0.0000 0.4712 0.7500 1.0
O O5 8 0.0196 0.1282 0.5534 1.0
O O6 8 0.1073 0.4142 0.8639 1.0
O O7 8 0.1129 0.2633 0.9272 1.0
O O8 8 0.1620 0.4827 0.1679 1.0
O O9 8 0.1625 0.3452 0.3513 1.0
O O10 8 0.2364 0.1759 0.1351 1.0
]
|
[0.287,0.734,0.377,0.321,0.665,0.337,0.631,0.472,0.779,0.258,0.857,0.776,0.386,0.612,0.645,0.457,0.633,0.828,0.671,0.868,1.0,0.763,0.743,0.594,0.511,0.491,0.472,0.449,0.449,0.427,0.403,0.392,0.378,0.375,0.375,0.311,0.308,0.305,0.299,0.293]
|
COD
|
2300739
|
GaNd
|
data_[Nd12Ga12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [12.3380]
_cell_length_b [12.2710]
_cell_length_c [4.1691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdGa]
_chemical_formula_sum '[Nd12 Ga12]'
_cell_volume [631.2001]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1700 0.1457 0.7500 1.0
Nd Nd1 4 0.0000 0.3342 0.2500 1.0
Ga Ga2 8 0.1507 0.4416 0.7500 1.0
Ga Ga3 4 0.0000 0.0594 0.2500 1.0
]
|
[0.227,0.843,0.475,0.769,0.883,0.461,0.582,0.723,0.853,0.461,0.853,0.253,0.713,0.808,0.517,0.765,0.933,0.413,0.713,0.666,1.0,0.701,0.6,0.504,0.474,0.439,0.311,0.282,0.264,0.248,0.236,0.187,0.187,0.171,0.17,0.139,0.122,0.095,0.092,0.085]
|
COD
|
2014615
|
CaGe2O6Zn
|
data_[Ca4Zn4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1659]
_cell_length_b [9.0096]
_cell_length_c [5.4369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaZn(GeO3)2]
_chemical_formula_sum '[Ca4 Zn4 Ge8 O24]'
_cell_volume [480.5920]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.3039 0.2500 1.0
Zn Zn1 4 0.0000 0.0917 0.7500 1.0
Ge Ge2 8 0.2153 0.4021 0.7738 1.0
O O3 8 0.1094 0.0924 0.1355 1.0
O O4 8 0.1375 0.2384 0.6586 1.0
O O5 8 0.1418 0.4714 0.0161 1.0
]
|
[0.566,0.436,0.807,0.981,0.932,0.749,0.71,0.547,0.615,0.954,0.57,0.924,0.573,0.668,0.917,0.992,0.615,0.832,0.954,0.799,1.0,0.929,0.667,0.641,0.631,0.579,0.571,0.485,0.474,0.474,0.458,0.453,0.391,0.372,0.35,0.338,0.323,0.323,0.26,0.231]
|
COD
|
2237539
|
MgO13Te6
|
data_[Mg6Te36O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1676]
_cell_length_b [10.1676]
_cell_length_c [18.9701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgTe6O13]
_chemical_formula_sum '[Mg6 Te36 O78]'
_cell_volume [1698.3890]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 6 0.0000 0.0000 0.2561 1.0
Te Te1 18 0.0614 0.8296 0.4092 1.0
Te Te2 18 0.0824 0.8448 0.9048 1.0
O O3 18 0.0010 0.7492 0.0518 1.0
O O4 18 0.0513 0.8588 0.3136 1.0
O O5 18 0.0546 0.8712 0.5685 1.0
O O6 18 0.0901 0.2031 0.8075 1.0
O O7 6 0.0000 0.0000 0.0863 1.0
]
|
[0.786,0.284,0.687,0.708,0.992,0.583,0.598,0.793,0.996,0.811,0.903,0.913,0.374,0.671,0.468,0.969,0.756,0.747,0.923,0.544,1.0,0.889,0.747,0.644,0.509,0.371,0.192,0.172,0.165,0.164,0.16,0.154,0.148,0.147,0.138,0.124,0.121,0.111,0.093,0.091]
|
COD
|
2205401
|
H6K2O10SeTe
|
data_[K8Te4H24Se4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.5360]
_cell_length_b [6.4270]
_cell_length_c [13.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2TeH6SeO10]
_chemical_formula_sum '[K8 Te4 H24 Se4 O40]'
_cell_volume [990.7543]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1490 0.8004 0.1411 1.0
Te Te1 4 0.2500 0.2500 0.0000 1.0
H H2 8 0.1000 0.4860 0.4410 1.0
H H3 8 0.1120 0.0270 0.9050 1.0
H H4 8 0.1670 0.2750 0.1350 1.0
Se Se5 4 0.0000 0.2875 0.2500 1.0
O O6 8 0.0333 0.4322 0.1640 1.0
O O7 8 0.0994 0.1107 0.9470 1.0
O O8 8 0.1169 0.1409 0.2989 1.0
O O9 8 0.1697 0.4870 0.4898 1.0
O O10 8 0.2327 0.2153 0.1325 1.0
]
|
[0.375,0.875,0.348,0.789,0.357,0.992,0.542,0.61,0.666,0.653,0.177,0.866,0.368,0.772,0.618,0.657,0.407,0.668,0.836,0.657,1.0,0.949,0.88,0.877,0.86,0.853,0.819,0.816,0.754,0.75,0.748,0.736,0.736,0.734,0.72,0.714,0.71,0.677,0.67,0.656]
|
COD
|
2241822
|
B2BaMnO5
|
data_[Ba4Mn4B8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2868]
_cell_length_b [8.6570]
_cell_length_c [6.5263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaMnB2O5]
_chemical_formula_sum '[Ba4 Mn4 B8 O20]'
_cell_volume [467.6019]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1489 0.0797 0.2249 1.0
Mn Mn1 4 0.4685 0.6881 0.4707 1.0
B B2 4 0.1784 0.7172 0.1447 1.0
B B3 4 0.2960 0.0508 0.6980 1.0
O O4 4 0.0457 0.7018 0.5939 1.0
O O5 4 0.1725 0.5536 0.1237 1.0
O O6 4 0.3228 0.7185 0.7184 1.0
O O7 4 0.3314 0.1692 0.5723 1.0
O O8 4 0.3587 0.0300 0.8920 1.0
]
|
[0.382,0.274,0.342,0.394,0.451,0.549,0.399,0.532,0.797,0.726,0.67,0.68,0.461,0.5,0.79,0.545,0.454,0.674,0.527,0.926,1.0,0.921,0.699,0.589,0.574,0.564,0.506,0.482,0.474,0.449,0.424,0.413,0.408,0.382,0.371,0.368,0.36,0.348,0.348,0.346]
|
COD
|
2019541
|
LuNaS2
|
data_[Na3Lu3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8909]
_cell_length_b [3.8909]
_cell_length_c [19.8500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaLuS2]
_chemical_formula_sum '[Na3 Lu3 S6]'
_cell_volume [260.2503]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.0000 1.0
Lu Lu1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2415 1.0
]
|
[0.829,0.837,0.819,0.979,0.952,0.454,0.542,0.985,0.803,0.388,0.607,0.837,0.819,0.542,0.388,0.607,0.803,-100,-100,-100,1.0,0.922,0.679,0.572,0.437,0.426,0.395,0.387,0.281,0.275,0.272,0.241,0.177,0.088,0.07,0.064,0.058,-100,-100,-100]
|
COD
|
2220995
|
AlAs2Li3Mo2O14
|
data_[Li3Al1Mo2As2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2130]
_cell_length_b [5.4260]
_cell_length_c [9.4740]
_cell_angle_alpha [95.9800]
_cell_angle_beta [102.2500]
_cell_angle_gamma [105.3000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3AlMo2(AsO7)2]
_chemical_formula_sum '[Li3 Al1 Mo2 As2 O14]'
_cell_volume [248.9224]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1923 0.3879 0.8514 1.0
Li Li1 1 0.0000 0.5000 0.5000 1.0
Al Al2 1 0.5000 0.0000 0.0000 1.0
Mo Mo3 2 0.4988 0.8410 0.3549 1.0
As As4 2 0.1502 0.2350 0.1769 1.0
O O5 2 0.1346 0.7933 0.9559 1.0
O O6 2 0.1363 0.9844 0.2672 1.0
O O7 2 0.1633 0.5095 0.2895 1.0
O O8 2 0.2805 0.3316 0.5868 1.0
O O9 2 0.3244 0.8365 0.5382 1.0
O O10 2 0.4158 0.2923 0.0959 1.0
O O11 2 0.4404 0.1341 0.8219 1.0
]
|
[0.674,0.339,0.313,0.266,0.264,0.566,0.63,0.4,0.77,0.525,0.85,0.734,0.204,0.757,0.829,0.318,0.544,0.701,0.597,0.623,1.0,0.985,0.954,0.903,0.893,0.889,0.875,0.763,0.747,0.707,0.692,0.669,0.66,0.642,0.628,0.619,0.593,0.572,0.568,0.563]
|
COD
|
2235527
|
As3Co2Na3O11
|
data_[Na12.0Co8As12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4840]
_cell_length_b [16.3090]
_cell_length_c [6.5310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Co2As3O11]
_chemical_formula_sum '[Na12.0 Co8 As12 O44]'
_cell_volume [963.1635]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2250 0.1686 0.6170 0.28
Na Na1 8 0.1740 0.1692 0.5940 0.72
Na Na2 4 0.0210 0.5000 0.0540 0.06
Na Na3 4 0.0488 0.5000 0.2908 0.94
Co Co4 4 0.0000 0.1780 0.0000 1.0
Co Co5 4 0.2014 0.0000 0.9159 1.0
As As6 8 0.1197 0.3343 0.7687 1.0
As As7 4 0.1103 0.0000 0.3231 1.0
O O8 8 0.0077 0.0814 0.7766 1.0
O O9 8 0.0206 0.2520 0.7535 1.0
O O10 8 0.1460 0.4012 0.9821 1.0
O O11 8 0.2314 0.1921 0.2475 1.0
O O12 4 0.0000 0.3884 0.5000 1.0
O O13 4 0.2131 0.0000 0.6192 1.0
O O14 4 0.2392 0.0000 0.2450 1.0
]
|
[0.795,0.509,0.553,0.483,0.735,0.536,0.463,0.553,0.789,0.856,0.948,0.242,0.601,0.431,0.947,0.914,0.493,0.424,0.832,0.89,1.0,0.677,0.4,0.338,0.335,0.289,0.25,0.238,0.233,0.227,0.223,0.223,0.201,0.2,0.196,0.195,0.183,0.175,0.156,0.155]
|
COD
|
2212578
|
BiCa2Na3O6
|
data_[Na24Ca16Bi8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.7039]
_cell_length_b [9.6251]
_cell_length_c [19.9470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Na3Ca2BiO6]
_chemical_formula_sum '[Na24 Ca16 Bi8 O48]'
_cell_volume [1287.0943]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0000 0.0000 0.3370 1.0
Na Na1 8 0.0000 0.0000 0.5000 1.0
Ca Ca2 16 0.0000 0.0000 0.1694 1.0
Bi Bi3 8 0.0000 0.0000 0.0000 1.0
O O4 32 0.0263 0.2462 0.1736 1.0
O O5 16 0.0000 0.2199 0.0000 1.0
]
|
[0.834,0.789,0.789,0.834,0.645,0.4,0.474,0.357,0.474,0.692,0.905,0.848,0.725,0.916,0.503,0.725,0.854,0.854,0.747,-100,1.0,0.894,0.668,0.372,0.369,0.201,0.17,0.157,0.139,0.127,0.114,0.099,0.092,0.079,0.071,0.069,0.049,0.046,-0.0,-100]
|
COD
|
1544627
|
C3Cl2OS2
|
data_[C12S8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6780]
_cell_length_b [7.9332]
_cell_length_c [11.3521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.4757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C3S2Cl2O]
_chemical_formula_sum '[C12 S8 Cl8 O4]'
_cell_volume [594.4941]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.2386 0.0004 0.3334 1.0
C C1 4 0.2428 0.1792 0.3103 1.0
C C2 4 0.2505 0.6089 0.7481 1.0
S S3 4 0.2556 0.2163 0.1618 1.0
S S4 4 0.2678 0.5308 0.6150 1.0
Cl Cl5 4 0.2235 0.5638 0.9691 1.0
Cl Cl6 4 0.2529 0.6786 0.2661 1.0
O O7 4 0.2384 0.2041 0.8770 1.0
]
|
[0.707,0.404,0.417,0.402,0.341,0.5,0.692,0.35,0.668,0.811,0.793,0.673,0.688,0.604,0.54,0.299,0.459,0.518,0.629,0.826,1.0,0.592,0.482,0.424,0.36,0.35,0.34,0.301,0.297,0.29,0.287,0.283,0.247,0.237,0.231,0.227,0.224,0.212,0.209,0.206]
|
COD
|
2018526
|
Cu3H6O11V2
|
data_[V8Cu12H8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6118]
_cell_length_b [5.8708]
_cell_length_c [14.4181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V2Cu3H2O11]
_chemical_formula_sum '[V8 Cu12 H8 O44]'
_cell_volume [894.7863]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.0033 0.4764 0.3731 1.0
Cu Cu1 4 0.0000 0.0000 0.0000 1.0
Cu Cu2 4 0.2500 0.2500 0.0000 1.0
Cu Cu3 4 0.2500 0.2500 0.5000 1.0
H H4 8 0.1501 0.0016 0.8733 1.0
O O5 8 0.0697 0.2436 0.0861 1.0
O O6 8 0.0757 0.2933 0.6012 1.0
O O7 8 0.1579 0.0013 0.9415 1.0
O O8 8 0.1583 0.4946 0.4242 1.0
O O9 8 0.1762 0.0158 0.7608 1.0
O O10 4 0.0000 0.4518 0.2500 1.0
]
|
[0.717,0.71,0.792,0.82,0.137,0.565,0.856,0.933,0.828,0.681,0.471,0.593,0.769,0.866,0.344,0.971,0.975,0.449,0.491,0.822,1.0,0.928,0.896,0.874,0.869,0.826,0.707,0.682,0.67,0.668,0.631,0.549,0.533,0.502,0.501,0.498,0.486,0.47,0.467,0.375]
|
COD
|
2200089
|
C6F6Na4O12Sn4
|
data_[Na4Sn4C6O12F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0283]
_cell_length_b [8.7916]
_cell_length_c [9.1191]
_cell_angle_alpha [69.4860]
_cell_angle_beta [81.5080]
_cell_angle_gamma [83.0170]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Sn2C3(O2F)3]
_chemical_formula_sum '[Na4 Sn4 C6 O12 F6]'
_cell_volume [446.4138]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1397 0.2643 0.6240 1.0
Na Na1 2 0.2913 0.9556 0.4217 1.0
Sn Sn2 2 0.1673 0.4309 0.1798 1.0
Sn Sn3 2 0.1691 0.8616 0.8662 1.0
C C4 2 0.3974 0.4972 0.7296 1.0
C C5 2 0.4118 0.6055 0.3352 1.0
C C6 2 0.4140 0.0761 0.9861 1.0
O O7 2 0.2009 0.4775 0.7153 1.0
O O8 2 0.2124 0.5788 0.3235 1.0
O O9 2 0.2467 0.0761 0.9170 1.0
O O10 2 0.4532 0.1848 0.0324 1.0
O O11 2 0.4567 0.5911 0.7904 1.0
O O12 2 0.4600 0.7024 0.3919 1.0
F F13 2 0.0601 0.9566 0.2572 1.0
F F14 2 0.1316 0.2346 0.3827 1.0
F F15 2 0.3612 0.9589 0.6570 1.0
]
|
[0.297,0.545,0.43,0.365,0.341,0.34,0.508,0.231,0.581,0.299,0.465,0.54,0.57,0.451,0.492,0.659,0.295,0.562,0.585,0.634,1.0,0.637,0.629,0.592,0.579,0.576,0.503,0.5,0.453,0.424,0.417,0.384,0.358,0.354,0.351,0.343,0.335,0.328,0.316,0.309]
|
COD
|
2108841
|
H8MgO8Te
|
data_[Mg1Te1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7676]
_cell_length_b [3.7676]
_cell_length_c [10.3363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [MgTeO8]
_chemical_formula_sum '[Mg1 Te1 O8]'
_cell_volume [146.7223]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.0000 0.0000 0.0000 0.5
Mg Mg1 2 0.0000 0.0000 0.0000 0.5
O O2 8 0.0000 0.3364 0.5000 0.5
O O3 4 0.0000 0.0000 0.1944 1.0
]
|
[0.902,0.573,0.545,0.829,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.875,0.665,0.095,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
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