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
|
2233459
|
Al2As3K3O12
|
data_[K12Al8As12O48]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.7943]
_cell_length_b [17.4400]
_cell_length_c [8.6610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [K3Al2(AsO4)3]
_chemical_formula_sum '[K12 Al8 As12 O48]'
_cell_volume [1328.3600]
_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 0.0102 0.4022 0.8404 1.0
K K1 4 0.0497 0.6450 0.8091 1.0
K K2 4 0.1816 0.0111 0.1158 1.0
Al Al3 4 0.1320 0.1677 0.6556 1.0
Al Al4 4 0.1515 0.8401 0.6467 1.0
As As5 4 0.1569 0.2157 0.0009 1.0
As As6 4 0.2068 0.8136 0.0119 1.0
As As7 4 0.2361 0.5029 0.0852 1.0
O O8 4 0.0201 0.2090 0.1369 1.0
O O9 4 0.0254 0.8418 0.0352 1.0
O O10 4 0.0693 0.2094 0.8278 1.0
O O11 4 0.0741 0.4687 0.1527 1.0
O O12 4 0.1200 0.9377 0.6202 1.0
O O13 4 0.1701 0.3729 0.5879 1.0
O O14 4 0.2091 0.6518 0.5311 1.0
O O15 4 0.2097 0.0785 0.6982 1.0
O O16 4 0.2175 0.3079 0.0078 1.0
O O17 4 0.2204 0.7214 0.0706 1.0
O O18 4 0.2335 0.8093 0.8193 1.0
O O19 4 0.2341 0.5270 0.9008 1.0
]
|
[0.705,0.228,0.32,0.412,0.226,0.716,0.363,0.496,0.471,0.363,0.514,0.716,0.581,0.235,0.496,0.471,0.749,0.59,0.235,0.664,1.0,0.886,0.828,0.73,0.66,0.639,0.629,0.619,0.618,0.596,0.593,0.591,0.587,0.572,0.569,0.566,0.527,0.516,0.501,0.493]
|
COD
|
2241159
|
FeNi2O12P3Sr
|
data_[Sr4Fe4Ni8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [10.3881]
_cell_length_b [13.1593]
_cell_length_c [6.5117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [SrFeNi2(PO4)3]
_chemical_formula_sum '[Sr4 Fe4 Ni8 P12 O48]'
_cell_volume [890.1502]
_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
[
Sr Sr0 4 0.0000 0.2500 0.0935 1.0
Fe Fe1 4 0.0000 0.0000 0.5000 1.0
Ni Ni2 8 0.2500 0.1332 0.7500 1.0
P P3 8 0.2500 0.0717 0.2500 1.0
P P4 4 0.0000 0.2500 0.5875 1.0
O O5 16 0.1383 0.0060 0.7068 1.0
O O6 16 0.2116 0.3639 0.0658 1.0
O O7 8 0.0000 0.1558 0.4513 1.0
O O8 8 0.1182 0.2500 0.7332 1.0
]
|
[0.708,0.52,0.36,0.681,0.358,0.592,0.493,0.767,0.773,0.52,0.918,0.708,0.739,0.55,0.498,0.654,0.734,0.703,0.233,0.692,1.0,0.85,0.638,0.41,0.323,0.25,0.247,0.242,0.223,0.173,0.145,0.143,0.137,0.119,0.119,0.109,0.107,0.103,0.097,0.096]
|
COD
|
2220384
|
H4NO7P2Yb
|
data_[Yb4P8H16N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
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 [P2_1/c]
_cell_length_a [7.6468]
_cell_length_b [10.9119]
_cell_length_c [8.6129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YbP2H4NO7]
_chemical_formula_sum '[Yb4 P8 H16 N4 O28]'
_cell_volume [692.0440]
_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
[
Yb Yb0 4 0.2653 0.6003 0.7464 1.0
P P1 4 0.0609 0.6369 0.3129 1.0
P P2 4 0.3683 0.5985 0.1819 1.0
H H3 4 0.2060 0.1940 0.8750 1.0
H H4 4 0.2810 0.1520 0.0230 1.0
H H5 4 0.3650 0.1150 0.9030 1.0
H H6 4 0.3730 0.2330 0.0010 1.0
N N7 4 0.3131 0.1767 0.9381 1.0
O O8 4 0.0445 0.7277 0.7641 1.0
O O9 4 0.1241 0.0765 0.2273 1.0
O O10 4 0.1665 0.5700 0.1963 1.0
O O11 4 0.1740 0.6145 0.4831 1.0
O O12 4 0.3584 0.5920 0.0060 1.0
O O13 4 0.4223 0.7254 0.2543 1.0
O O14 4 0.4893 0.0010 0.7798 1.0
]
|
[0.18,0.364,0.321,0.419,0.485,0.546,0.772,0.653,0.402,0.599,0.962,0.459,0.66,0.753,0.733,0.565,0.561,0.582,0.271,0.457,1.0,0.883,0.882,0.833,0.726,0.696,0.694,0.678,0.668,0.665,0.665,0.639,0.637,0.633,0.632,0.626,0.623,0.614,0.614,0.607]
|
COD
|
2012333
|
K3O4Sb
|
data_[K6Sb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.7971]
_cell_length_b [6.5933]
_cell_length_c [5.4179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [K3SbO4]
_chemical_formula_sum '[K6 Sb2 O8]'
_cell_volume [195.3327]
_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 0.0000 0.1253 0.2500 1.0
K K1 2 0.0000 0.3901 0.7500 1.0
K K2 2 0.5000 0.3832 0.2500 1.0
Sb Sb3 2 0.5000 0.1302 0.7500 1.0
O O4 4 0.2733 0.3322 0.5407 1.0
O O5 4 0.3045 0.0986 0.0005 1.0
]
|
[0.495,0.498,0.762,0.585,0.611,0.498,0.619,0.382,0.39,0.3,0.806,0.824,0.193,0.835,0.848,0.652,0.989,0.768,0.671,0.751,1.0,0.888,0.423,0.406,0.403,0.401,0.274,0.249,0.247,0.231,0.229,0.229,0.21,0.143,0.133,0.127,0.111,0.111,0.11,0.107]
|
COD
|
2022594
|
CuNa2NiO8P2
|
data_[Na4Cu2Ni2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
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 [5.1300]
_cell_length_b [8.6729]
_cell_length_c [8.0321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CuNi(PO4)2]
_chemical_formula_sum '[Na4 Cu2 Ni2 P4 O16]'
_cell_volume [302.3112]
_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 4 0.1724 0.6469 0.7118 1.0
Cu Cu1 2 0.5000 0.0000 0.0000 1.0
Ni Ni2 2 0.0000 0.0000 0.5000 1.0
P P3 4 0.3327 0.1823 0.2824 1.0
O O4 4 0.0774 0.1204 0.3072 1.0
O O5 4 0.2816 0.1124 0.0914 1.0
O O6 4 0.3111 0.1372 0.7595 1.0
O O7 4 0.3415 0.6479 0.0458 1.0
]
|
[0.509,0.462,0.372,0.323,0.618,0.952,0.577,0.868,0.648,0.391,0.731,0.52,0.828,0.686,0.823,0.67,0.982,0.345,0.991,0.618,1.0,0.672,0.67,0.666,0.598,0.573,0.571,0.552,0.551,0.549,0.42,0.403,0.393,0.393,0.374,0.336,0.336,0.332,0.314,0.303]
|
COD
|
2012956
|
Cl22N2P4Zr2
|
data_[Zr8P16N8Cl88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [18.0456]
_cell_length_b [11.4295]
_cell_length_c [15.7039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [ZrP2NCl11]
_chemical_formula_sum '[Zr8 P16 N8 Cl88]'
_cell_volume [3238.9637]
_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
[
Zr Zr0 8 0.0000 0.1504 0.5696 1.0
P P1 16 0.1958 0.0031 0.8178 1.0
N N2 8 0.2500 0.0532 0.7500 1.0
Cl Cl3 16 0.1158 0.0906 0.2307 1.0
Cl Cl4 16 0.1343 0.1442 0.5642 1.0
Cl Cl5 16 0.1496 0.1307 0.8806 1.0
Cl Cl6 16 0.2447 0.0953 0.0971 1.0
Cl Cl7 8 0.0000 0.0788 0.4118 1.0
Cl Cl8 8 0.0000 0.1503 0.0294 1.0
Cl Cl9 8 0.0000 0.1704 0.7214 1.0
]
|
[0.881,0.38,0.578,0.992,0.636,0.572,0.42,0.419,0.348,0.413,0.587,0.769,0.927,0.433,0.279,0.639,0.884,0.795,0.326,0.542,1.0,0.681,0.633,0.524,0.442,0.409,0.269,0.247,0.241,0.227,0.201,0.184,0.182,0.181,0.17,0.16,0.14,0.133,0.13,0.125]
|
COD
|
2219731
|
Co3H2O9P2
|
data_[Co12P8H8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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 [8.7038]
_cell_length_b [4.8667]
_cell_length_c [16.7050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Co3P2H2O9]
_chemical_formula_sum '[Co12 P8 H8 O36]'
_cell_volume [704.1415]
_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
[
Co Co0 4 0.0709 0.5015 0.1775 1.0
Co Co1 4 0.3286 0.2027 0.9429 1.0
Co Co2 4 0.4336 0.2025 0.1542 1.0
P P3 4 0.2360 0.0119 0.2809 1.0
P P4 4 0.3181 0.7068 0.0549 1.0
H H5 4 0.0670 0.0640 0.0910 1.0
H H6 4 0.0769 0.7030 0.4290 1.0
O O7 4 0.0251 0.2321 0.0829 1.0
O O8 4 0.0940 0.6703 0.7561 1.0
O O9 4 0.1847 0.7455 0.1054 1.0
O O10 4 0.1907 0.1573 0.3576 1.0
O O11 4 0.2555 0.2368 0.2157 1.0
O O12 4 0.2836 0.6747 0.4700 1.0
O O13 4 0.3621 0.1024 0.5480 1.0
O O14 4 0.3852 0.6488 0.7910 1.0
O O15 4 0.4643 0.6481 0.5971 1.0
]
|
[0.643,0.823,0.884,0.554,0.301,0.528,0.274,0.798,0.681,0.74,0.342,0.759,0.484,0.652,0.306,0.988,0.78,0.929,0.546,0.924,1.0,0.832,0.5,0.48,0.448,0.443,0.432,0.396,0.391,0.384,0.38,0.343,0.335,0.33,0.302,0.3,0.295,0.293,0.291,0.29]
|
COD
|
2013394
|
FH3KO4P
|
data_[K4P4H12O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5004]
_cell_length_b [7.6116]
_cell_length_c [9.5029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KPH3O4F]
_chemical_formula_sum '[K4 P4 H12 O16 F4]'
_cell_volume [461.3136]
_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 0.1555 0.7274 0.0446 1.0
P P1 4 0.3834 0.2048 0.1701 1.0
H H2 4 0.1020 0.0180 0.2490 1.0
H H3 4 0.3680 0.1680 0.4810 1.0
H H4 4 0.4050 0.5060 0.3350 1.0
O O5 4 0.2027 0.0783 0.1306 1.0
O O6 4 0.3578 0.1363 0.5628 1.0
O O7 4 0.4064 0.6171 0.3515 1.0
O O8 4 0.4092 0.2207 0.8190 1.0
F F9 4 0.0348 0.5259 0.8157 1.0
]
|
[0.315,0.354,0.427,0.507,0.513,0.642,0.499,0.449,0.772,0.702,0.412,0.492,0.826,0.811,0.633,0.682,0.626,0.66,0.405,0.449,1.0,0.911,0.731,0.718,0.61,0.508,0.43,0.429,0.421,0.412,0.402,0.396,0.364,0.351,0.347,0.341,0.329,0.291,0.289,0.273]
|
COD
|
2107290
|
B2V
|
data_[V1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [2.9977]
_cell_length_b [2.9977]
_cell_length_c [3.0560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [VB2]
_chemical_formula_sum '[V1 B2]'
_cell_volume [23.7827]
_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
[
V V0 1 0.0000 0.0000 0.0000 1.0
B B1 2 0.3333 0.6667 0.5000 1.0
]
|
[0.509,0.673,0.687,0.384,0.892,0.324,0.796,0.809,0.776,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.944,0.929,0.815,0.705,0.677,0.576,0.575,0.495,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2011056
|
Cl6FeK3Na
|
data_[K18Na6Fe6Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.0330]
_cell_length_b [12.0330]
_cell_length_c [13.8630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K3NaFeCl6]
_chemical_formula_sum '[K18 Na6 Fe6 Cl36]'
_cell_volume [1738.3439]
_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
[
K K0 18 0.0000 0.3761 0.2500 1.0
Na Na1 6 0.0000 0.0000 0.2500 1.0
Fe Fe2 6 0.0000 0.0000 0.0000 1.0
Cl Cl3 36 0.0270 0.1799 0.3925 1.0
]
|
[0.662,0.749,0.749,0.662,0.901,0.512,0.552,0.653,0.977,0.358,0.27,0.928,0.918,0.835,0.721,0.261,0.871,0.512,0.62,0.811,1.0,0.783,0.637,0.429,0.413,0.338,0.222,0.208,0.185,0.179,0.152,0.146,0.143,0.139,0.096,0.091,0.09,0.078,0.073,0.068]
|
COD
|
2202308
|
H2NaO13Rb3V4
|
data_[Rb12Na4V16H8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1610]
_cell_length_b [8.3050]
_cell_length_c [15.8180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb3NaV4H2O13]
_chemical_formula_sum '[Rb12 Na4 V16 H8 O52]'
_cell_volume [1466.2037]
_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 0.0144 0.2500 0.1210 1.0
Rb Rb1 4 0.0177 0.7500 0.1943 1.0
Rb Rb2 4 0.0277 0.7500 0.6005 1.0
Na Na3 4 0.1849 0.2500 0.5844 1.0
V V4 8 0.2149 0.0401 0.9736 1.0
V V5 8 0.2421 0.5494 0.7677 1.0
H H6 8 0.0667 0.6587 0.4146 1.0
O O7 8 0.1111 0.0460 0.2729 1.0
O O8 8 0.1281 0.5647 0.0358 1.0
O O9 8 0.1463 0.0234 0.4858 1.0
O O10 8 0.1691 0.0103 0.8653 1.0
O O11 8 0.1958 0.0691 0.6927 1.0
O O12 4 0.0229 0.7500 0.3920 1.0
O O13 4 0.1904 0.7500 0.7428 1.0
O O14 4 0.2038 0.2500 0.0014 1.0
]
|
[0.645,0.58,0.58,0.452,0.549,0.549,0.544,0.777,0.777,0.612,0.612,0.66,0.66,0.66,0.66,0.66,0.66,0.66,0.66,0.803,1.0,0.914,0.914,0.902,0.79,0.79,0.7,0.656,0.656,0.584,0.584,0.528,0.528,0.528,0.528,0.528,0.528,0.528,0.528,0.469]
|
COD
|
2013377
|
La2Nb3O8S2
|
data_[La8Nb12S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.8698]
_cell_length_b [11.7941]
_cell_length_c [7.6686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [La2Nb3(SO4)2]
_chemical_formula_sum '[La8 Nb12 S8 O32]'
_cell_volume [892.6665]
_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
[
La La0 4 0.2071 0.3394 0.0000 1.0
La La1 4 0.2253 0.3468 0.5000 1.0
Nb Nb2 8 0.1361 0.5833 0.2502 1.0
Nb Nb3 4 0.0000 0.0000 0.2220 0.049
Nb Nb4 4 0.0000 0.0000 0.2804 0.951
S S5 4 0.0176 0.1529 0.5000 1.0
S S6 4 0.0198 0.1363 0.0000 1.0
O O7 8 0.0552 0.3956 0.2551 1.0
O O8 8 0.1974 0.9744 0.2623 1.0
O O9 8 0.2136 0.7231 0.2493 1.0
O O10 4 0.1348 0.5537 0.0000 1.0
O O11 4 0.1487 0.5510 0.5000 1.0
]
|
[0.403,0.847,0.292,0.7,0.646,0.704,0.872,0.261,0.441,0.425,0.935,0.836,0.748,0.959,0.533,0.832,0.579,0.44,0.555,0.551,1.0,0.953,0.899,0.877,0.871,0.711,0.701,0.675,0.657,0.645,0.606,0.567,0.51,0.508,0.5,0.468,0.466,0.43,0.42,0.418]
|
COD
|
2300003
|
H6O9P2Sr
|
data_[Sr2P4H4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [P-1]
_cell_length_a [5.7491]
_cell_length_b [6.4104]
_cell_length_c [12.1002]
_cell_angle_alpha [93.5600]
_cell_angle_beta [95.5420]
_cell_angle_gamma [114.0130]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrP2H2O9]
_chemical_formula_sum '[Sr2 P4 H4 O18]'
_cell_volume [402.9131]
_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 0.4626 0.2246 0.3896 1.0
P P1 2 0.0286 0.2785 0.6003 1.0
P P2 2 0.2259 0.3903 0.1219 1.0
H H3 2 0.3250 0.9160 0.8100 1.0
H H4 2 0.4980 0.8790 0.1900 1.0
O O5 2 0.0158 0.0930 0.6835 1.0
O O6 2 0.0721 0.7453 0.9139 1.0
O O7 2 0.0882 0.5103 0.6745 1.0
O O8 2 0.2380 0.8216 0.4615 1.0
O O9 2 0.2545 0.3357 0.5371 1.0
O O10 2 0.2681 0.4053 0.2479 1.0
O O11 2 0.3205 0.6205 0.0740 1.0
O O12 2 0.3581 0.2409 0.0739 1.0
O O13 2 0.4080 0.0046 0.7654 1.0
]
|
[0.251,0.26,0.489,0.363,0.326,0.721,0.513,0.476,0.38,0.551,0.568,0.341,0.511,0.41,0.633,0.717,0.648,0.585,0.36,0.643,1.0,0.864,0.587,0.439,0.42,0.412,0.394,0.333,0.333,0.304,0.299,0.28,0.267,0.267,0.265,0.265,0.263,0.262,0.262,0.256]
|
COD
|
7036337
|
Mo2O8RbSm
|
data_[Rb4Sm4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.0984]
_cell_length_b [18.9742]
_cell_length_c [8.0449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [RbSm(MoO4)2]
_chemical_formula_sum '[Rb4 Sm4 Mo8 O32]'
_cell_volume [778.2437]
_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 0.2279 0.7500 1.0
Sm Sm1 4 0.0000 0.0056 0.2500 1.0
Mo Mo2 8 0.0163 0.4022 0.0152 1.0
O O3 8 0.0870 0.3230 0.4763 1.0
O O4 8 0.1964 0.4752 0.5251 1.0
O O5 8 0.2028 0.4091 0.8587 1.0
O O6 8 0.2255 0.4121 0.1772 1.0
]
|
[0.252,0.659,0.67,0.708,0.512,0.95,0.446,0.623,0.908,0.917,0.391,0.208,0.734,0.391,0.6,0.421,0.861,0.826,0.473,0.5,1.0,0.973,0.639,0.617,0.49,0.482,0.428,0.385,0.382,0.309,0.303,0.29,0.283,0.246,0.209,0.166,0.162,0.15,0.147,0.146]
|
COD
|
2105051
|
Cl4CuO12Pb5Se4
|
data_[Cu4Pb20Se16Cl16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.9170]
_cell_length_b [5.5060]
_cell_length_c [14.2420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuPb5Se4(ClO3)4]
_chemical_formula_sum '[Cu4 Pb20 Se16 Cl16 O48]'
_cell_volume [1912.8206]
_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 0.0000 0.5000 0.0000 1.0
Pb Pb1 8 0.1059 0.0639 0.1742 1.0
Pb Pb2 8 0.2314 0.4877 0.6279 1.0
Pb Pb3 4 0.0000 0.4380 0.7500 1.0
Se Se4 8 0.0461 0.0030 0.4147 1.0
Se Se5 8 0.1626 0.4920 0.8293 1.0
Cl Cl6 8 0.1203 0.4930 0.0340 1.0
Cl Cl7 8 0.2029 0.0100 0.5440 1.0
O O8 8 0.0067 0.2630 0.3820 1.0
O O9 8 0.0173 0.1930 0.5960 1.0
O O10 8 0.0641 0.0680 0.8090 1.0
O O11 8 0.1033 0.4300 0.2540 1.0
O O12 8 0.1810 0.2700 0.7700 1.0
O O13 8 0.1886 0.2470 0.2850 1.0
]
|
[0.161,0.558,0.802,0.622,0.944,0.656,0.666,0.514,0.858,0.575,0.873,0.189,0.272,0.778,0.404,0.494,0.425,0.782,0.479,0.934,1.0,0.327,0.313,0.282,0.28,0.239,0.22,0.191,0.189,0.183,0.18,0.179,0.158,0.152,0.15,0.145,0.14,0.134,0.123,0.117]
|
COD
|
2022708
|
Ga18MgMn4
|
data_[Mg1Mn4Ga18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.3116]
_cell_length_b [6.3116]
_cell_length_c [9.9440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg(Mn2Ga9)2]
_chemical_formula_sum '[Mg1 Mn4 Ga18]'
_cell_volume [396.1321]
_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
[
Mg Mg0 1 0.0000 0.0000 0.0000 1.0
Mn Mn1 2 0.0000 0.0000 0.3433 1.0
Mn Mn2 2 0.5000 0.5000 0.1526 1.0
Ga Ga3 8 0.2387 0.2387 0.2361 1.0
Ga Ga4 4 0.0000 0.3110 0.5000 1.0
Ga Ga5 4 0.1870 0.5000 0.0000 1.0
Ga Ga6 2 0.5000 0.5000 0.3872 1.0
]
|
[0.494,0.649,0.401,0.851,0.516,0.693,0.373,0.864,0.716,0.488,0.704,0.449,0.786,0.467,0.504,0.97,0.462,0.982,0.98,0.908,1.0,0.933,0.826,0.678,0.518,0.457,0.444,0.377,0.35,0.328,0.324,0.306,0.276,0.276,0.267,0.265,0.264,0.182,0.179,0.157]
|
COD
|
1529334
|
Cs2DyF6Rb
|
data_[Cs4Rb2Dy2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Dy 1.2200 1.7500 1.1310
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8072]
_cell_length_b [6.8012]
_cell_length_c [11.7649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9957]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2RbDyF6]
_chemical_formula_sum '[Cs4 Rb2 Dy2 F12]'
_cell_volume [446.1985]
_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 4 0.2473 0.0094 0.7508 1.0
Rb Rb1 2 0.5000 0.0000 0.5000 1.0
Dy Dy2 2 0.0000 0.0000 0.0000 1.0
F F3 4 0.1060 0.5090 0.7090 1.0
F F4 4 0.2690 0.2250 0.0020 1.0
F F5 4 0.2690 0.6930 0.5520 1.0
]
|
[0.415,0.414,0.291,0.29,0.291,0.514,0.291,0.598,0.596,0.513,0.514,0.599,0.599,0.513,0.511,0.677,0.675,0.676,0.745,0.512,1.0,0.996,0.92,0.906,0.905,0.845,0.832,0.826,0.824,0.801,0.791,0.772,0.771,0.766,0.754,0.706,0.705,0.695,0.69,0.689]
|
COD
|
2103604
|
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 [6.6114]
_cell_length_b [9.2299]
_cell_length_c [9.0962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KN3O4]
_chemical_formula_sum '[K4 N12 O16]'
_cell_volume [434.7254]
_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 0.1577 0.6701 1.0
N N1 4 0.3526 0.1236 0.0945 1.0
N N2 4 0.3805 0.0378 0.2314 1.0
N N3 4 0.4215 0.6587 0.3694 1.0
O O4 4 0.1855 0.0386 0.2210 1.0
O O5 4 0.2064 0.6554 0.2139 1.0
O O6 4 0.4295 0.0379 0.6571 1.0
O O7 4 0.4505 0.7049 0.5097 1.0
]
|
[0.468,0.519,0.214,0.475,0.4,0.372,0.255,0.472,0.352,0.334,0.899,0.536,0.372,0.509,0.538,0.413,0.614,0.367,0.741,0.62,1.0,0.685,0.455,0.443,0.342,0.337,0.336,0.297,0.284,0.284,0.268,0.266,0.227,0.21,0.19,0.181,0.169,0.164,0.16,0.159]
|
COD
|
2022652
|
CdGe2Li4S7
|
data_[Li16Cd4Ge8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.8354]
_cell_length_b [6.7870]
_cell_length_c [10.1499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li4CdGe2S7]
_chemical_formula_sum '[Li16 Cd4 Ge8 S28]'
_cell_volume [1157.3160]
_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 4 0.1207 0.3276 0.4190 1.0
Li Li1 4 0.2674 0.3381 0.1423 1.0
Li Li2 4 0.3309 0.1842 0.5012 1.0
Li Li3 4 0.4764 0.1703 0.2180 1.0
Cd Cd4 4 0.0485 0.1367 0.0633 1.0
Ge Ge5 4 0.1946 0.1769 0.7747 1.0
Ge Ge6 4 0.4054 0.3349 0.8428 1.0
S S7 4 0.0009 0.2054 0.5009 1.0
S S8 4 0.0961 0.3263 0.8671 1.0
S S9 4 0.1661 0.1349 0.2345 1.0
S S10 4 0.2212 0.3337 0.5979 1.0
S S11 4 0.3015 0.1699 0.9265 1.0
S S12 4 0.3740 0.3583 0.3102 1.0
S S13 4 0.4390 0.1684 0.6683 1.0
]
|
[0.691,0.691,0.74,0.525,0.685,0.685,0.57,0.772,0.489,0.688,0.505,0.623,0.235,0.368,0.368,0.779,0.744,0.478,0.742,0.182,1.0,0.961,0.939,0.91,0.558,0.545,0.537,0.529,0.528,0.498,0.48,0.445,0.361,0.351,0.347,0.333,0.309,0.277,0.27,0.234]
|
COD
|
2107462
|
Ca2H4O9P2
|
data_[Ca8P8H16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [6.7489]
_cell_length_b [9.2428]
_cell_length_c [12.6687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2P2H4O9]
_chemical_formula_sum '[Ca8 P8 H16 O36]'
_cell_volume [759.7206]
_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 0.0467 0.6189 0.3766 1.0
Ca Ca1 4 0.4313 0.6269 0.6437 1.0
P P2 4 0.0973 0.2244 0.8864 1.0
P P3 4 0.4319 0.2232 0.0922 1.0
H H4 4 0.0150 0.0660 0.6570 1.0
H H5 4 0.1790 0.5950 0.9520 1.0
H H6 4 0.2220 0.5910 0.1680 1.0
H H7 4 0.4030 0.5200 0.1240 1.0
O O8 4 0.0015 0.1569 0.3047 1.0
O O9 4 0.0529 0.6421 0.5685 1.0
O O10 4 0.0724 0.6277 0.8988 1.0
O O11 4 0.2147 0.1109 0.8390 1.0
O O12 4 0.2635 0.1993 0.4831 1.0
O O13 4 0.3124 0.1195 0.1410 1.0
O O14 4 0.3625 0.6226 0.1273 1.0
O O15 4 0.4080 0.6486 0.4571 1.0
O O16 4 0.4933 0.6472 0.8352 1.0
]
|
[0.185,0.152,0.304,0.133,0.185,0.189,0.322,0.213,0.217,0.313,0.262,0.447,0.228,0.262,0.475,0.374,0.352,0.46,0.286,0.365,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
|
COD
|
2012743
|
Cl18K2Nb6Sr
|
data_[K6Sr3Nb18Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.3025]
_cell_length_b [9.3025]
_cell_length_c [25.9412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K2Sr(NbCl3)6]
_chemical_formula_sum '[K6 Sr3 Nb18 Cl54]'
_cell_volume [1944.1065]
_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 0.2216 1.0
Sr Sr1 3 -0.0000 0.0000 0.5000 1.0
Nb Nb2 18 0.0290 0.8344 0.0460 1.0
Cl Cl3 18 0.0339 0.8068 0.8913 1.0
Cl Cl4 18 0.0454 0.7687 0.4371 1.0
Cl Cl5 18 0.0712 0.8264 0.6666 1.0
]
|
[0.735,0.605,0.763,0.737,0.451,0.976,0.226,0.64,0.82,0.344,0.864,0.893,0.553,0.977,0.501,0.584,0.693,0.451,0.241,0.737,1.0,0.493,0.284,0.247,0.243,0.228,0.223,0.214,0.205,0.188,0.181,0.174,0.169,0.161,0.16,0.152,0.147,0.147,0.142,0.126]
|
COD
|
1560924
|
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 [13.0100]
_cell_length_b [8.7030]
_cell_length_c [8.9600]
_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 [1014.5052]
_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 0.2770 0.6898 1.0
P P1 8 0.1649 0.2366 0.0490 1.0
P P2 4 0.0000 0.3150 0.2549 1.0
P P3 4 0.1724 0.0000 0.5000 1.0
P P4 4 0.2020 0.5000 0.5000 1.0
O O5 8 0.0942 0.2147 0.1881 1.0
O O6 8 0.1131 0.2279 0.9044 1.0
O O7 8 0.1173 0.0812 0.6190 1.0
O O8 8 0.1482 0.4132 0.6168 1.0
O O9 8 0.2189 0.3907 0.0859 1.0
O O10 8 0.2473 0.1125 0.0824 1.0
O O11 4 0.0000 0.2907 0.4177 1.0
O O12 4 0.0000 0.4691 0.1884 1.0
]
|
[0.273,0.317,0.417,0.713,0.677,0.477,0.752,0.872,0.583,0.715,0.744,0.892,0.672,0.487,0.268,0.571,0.655,0.616,0.338,0.579,1.0,0.823,0.637,0.569,0.56,0.5,0.447,0.439,0.405,0.379,0.356,0.346,0.315,0.294,0.292,0.272,0.25,0.246,0.243,0.224]
|
COD
|
2017362
|
Bi4Ge3O12
|
data_[Ge12Bi16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [10.1680]
_cell_length_b [10.1680]
_cell_length_c [10.1680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Ge3(BiO3)4]
_chemical_formula_sum '[Ge12 Bi16 O48]'
_cell_volume [1051.2515]
_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
[
Ge Ge0 12 0.0000 0.2500 0.8750 1.0
Bi Bi1 16 0.0803 0.4197 0.5803 1.0
O O2 48 0.0381 0.3773 0.1720 1.0
]
|
[0.636,0.505,0.829,0.72,0.904,0.545,0.564,0.904,0.814,0.814,0.308,0.463,0.992,0.992,0.619,0.484,0.767,0.844,-100,-100,1.0,0.996,0.953,0.757,0.728,0.728,0.636,0.614,0.6,0.534,0.519,0.466,0.463,0.353,0.345,0.245,0.205,0.081,-100,-100]
|
COD
|
2108553
|
BCsH2O8P2
|
data_[Cs8B8P16H16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [C2/c]
_cell_length_a [19.7578]
_cell_length_b [7.4869]
_cell_length_c [13.4002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.6460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsBP2(HO4)2]
_chemical_formula_sum '[Cs8 B8 P16 H16 O64]'
_cell_volume [1458.0263]
_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
[
Cs Cs0 8 0.1187 0.2861 0.6202 1.0
B B1 8 0.2418 0.0138 0.5219 1.0
P P2 8 0.1356 0.2278 0.2933 1.0
P P3 8 0.1441 0.2977 0.9672 1.0
H H4 8 0.0220 0.3010 0.2580 0.5
H H5 8 0.0240 0.2600 0.7840 0.5
H H6 8 0.1180 0.8140 0.6260 1.0
O O7 8 0.0412 0.3082 0.2122 1.0
O O8 8 0.0830 0.2626 0.8175 1.0
O O9 8 0.0938 0.3173 0.0145 1.0
O O10 8 0.1396 0.8812 0.7007 1.0
O O11 8 0.1584 0.1091 0.4064 1.0
O O12 8 0.2006 0.4732 0.0073 1.0
O O13 8 0.2095 0.6247 0.8558 1.0
O O14 8 0.2165 0.1462 0.0521 1.0
]
|
[0.2,0.405,0.59,0.407,0.625,0.439,0.977,0.584,0.922,0.933,0.43,0.7,0.812,0.86,0.631,0.708,0.423,0.613,0.864,0.626,1.0,0.923,0.912,0.852,0.748,0.681,0.57,0.457,0.403,0.392,0.354,0.346,0.334,0.318,0.311,0.306,0.296,0.287,0.273,0.267]
|
COD
|
2214421
|
BrLuO
|
data_[Lu2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7646]
_cell_length_b [3.7646]
_cell_length_c [8.3540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LuBrO]
_chemical_formula_sum '[Lu2 Br2 O2]'
_cell_volume [118.3947]
_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
[
Lu Lu0 2 0.0000 0.5000 0.3672 1.0
Br Br1 2 0.0000 0.5000 0.8282 1.0
O O2 2 0.0000 0.0000 0.5000 1.0
]
|
[0.374,0.537,0.355,0.786,0.657,0.621,0.886,0.896,0.481,0.743,0.963,0.733,0.447,0.61,0.746,0.803,0.893,0.554,0.718,0.551,1.0,0.871,0.83,0.599,0.569,0.438,0.424,0.397,0.393,0.294,0.235,0.175,0.163,0.147,0.14,0.14,0.116,0.115,0.113,0.112]
|
COD
|
2015288
|
Al3Er5Ge4Ni3
|
data_[Er10Al6Ni6Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.1561]
_cell_length_b [19.0690]
_cell_length_c [6.8369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Er5Al3Ni3Ge4]
_chemical_formula_sum '[Er10 Al6 Ni6 Ge8]'
_cell_volume [541.8426]
_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
[
Er Er0 4 0.0000 0.3216 0.4999 1.0
Er Er1 4 0.0000 0.3695 0.9968 1.0
Er Er2 2 0.0000 0.5000 0.6159 1.0
Al Al3 4 0.0000 0.0716 0.6850 1.0
Al Al4 2 0.0000 0.0000 0.0285 1.0
Ni Ni5 4 0.0000 0.2241 0.1663 1.0
Ni Ni6 2 0.0000 0.5000 0.2066 1.0
Ge Ge7 4 0.0000 0.1038 0.2890 1.0
Ge Ge8 4 0.0000 0.2113 0.7965 1.0
]
|
[0.484,0.81,0.515,0.954,0.207,0.329,0.549,0.312,0.297,0.636,0.911,0.862,0.945,0.53,0.606,0.618,0.584,0.595,0.828,0.278,1.0,0.412,0.384,0.195,0.158,0.157,0.155,0.14,0.131,0.125,0.118,0.106,0.104,0.103,0.101,0.098,0.097,0.09,0.079,0.071]
|
COD
|
4336636
|
InO4V
|
data_[V2In2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.7140]
_cell_length_b [5.4590]
_cell_length_c [4.9030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [VInO4]
_chemical_formula_sum '[V2 In2 O8]'
_cell_volume [125.8951]
_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 2 0.0000 0.1590 0.2500 1.0
In In1 2 0.5000 0.2890 0.7500 1.0
O O2 4 0.2140 0.1390 0.9920 1.0
O O3 4 0.2420 0.4070 0.3990 1.0
]
|
[0.353,0.353,0.408,0.364,0.425,0.423,0.475,0.449,0.301,0.271,0.209,0.511,0.423,0.511,0.419,0.201,0.486,-100,-100,-100,1.0,0.794,0.484,0.394,0.264,0.212,0.179,0.164,0.153,0.15,0.117,0.084,0.04,0.033,0.005,0.002,0.001,-100,-100,-100]
|
COD
|
2239564
|
Ba4GaN3O
|
data_[Ba32Ga8N24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.8130]
_cell_length_b [25.6453]
_cell_length_c [7.9162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ba4GaN3O]
_chemical_formula_sum '[Ba32 Ga8 N24 O8]'
_cell_volume [1586.1431]
_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
[
Ba Ba0 8 0.0313 0.0617 0.1615 1.0
Ba Ba1 8 0.0438 0.7351 0.7380 1.0
Ba Ba2 8 0.1331 0.5709 0.8261 1.0
Ba Ba3 8 0.2053 0.1527 0.4608 1.0
Ga Ga4 8 0.2064 0.1718 0.0168 1.0
N N5 8 0.0710 0.1315 0.8614 1.0
N N6 8 0.1370 0.6319 0.1492 1.0
N N7 8 0.1943 0.2448 0.0124 1.0
O O8 8 0.2416 0.0314 0.4918 1.0
]
|
[0.799,0.264,0.845,0.294,0.917,0.704,0.515,0.575,0.293,0.576,0.667,0.407,0.533,0.557,0.429,0.653,0.342,0.285,0.749,0.408,1.0,0.795,0.613,0.371,0.352,0.278,0.276,0.245,0.241,0.237,0.236,0.231,0.23,0.222,0.219,0.204,0.179,0.174,0.173,0.165]
|
COD
|
2241800
|
CaFeO12P3Zn2
|
data_[Ca4Zn8Fe4P12O48]
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
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 [P2_1/c]
_cell_length_a [8.5619]
_cell_length_b [15.2699]
_cell_length_c [8.1190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaZn2Fe(PO4)3]
_chemical_formula_sum '[Ca4 Zn8 Fe4 P12 O48]'
_cell_volume [939.0623]
_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 0.2762 0.7424 0.9792 1.0
Zn Zn1 4 0.1159 0.0226 0.9058 1.0
Zn Zn2 4 0.1832 0.2359 0.1986 1.0
Fe Fe3 4 0.3292 0.5099 0.1700 1.0
P P4 4 0.0319 0.1224 0.4056 1.0
P P5 4 0.2967 0.5837 0.7726 1.0
P P6 4 0.3967 0.1410 0.0099 1.0
O O7 4 0.0014 0.6749 0.9526 1.0
O O8 4 0.0026 0.6814 0.2613 1.0
O O9 4 0.0993 0.5448 0.1741 1.0
O O10 4 0.1221 0.5416 0.6268 1.0
O O11 4 0.2207 0.0883 0.4962 1.0
O O12 4 0.2457 0.1528 0.0606 1.0
O O13 4 0.2994 0.6793 0.7235 1.0
O O14 4 0.3027 0.5860 0.9646 1.0
O O15 4 0.3340 0.0568 0.8890 1.0
O O16 4 0.4062 0.2195 0.8964 1.0
O O17 4 0.4199 0.6280 0.3262 1.0
O O18 4 0.4395 0.5289 0.7648 1.0
]
|
[0.375,0.484,0.294,0.942,0.911,0.533,0.679,0.381,0.553,0.379,0.517,0.518,0.777,0.959,0.742,0.747,0.789,0.866,0.946,0.617,1.0,0.775,0.602,0.351,0.316,0.298,0.295,0.293,0.27,0.269,0.269,0.262,0.255,0.236,0.234,0.221,0.22,0.212,0.206,0.197]
|
COD
|
2300613
|
B6BrK3O10
|
data_[K9B18Br3O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [10.1252]
_cell_length_b [10.1252]
_cell_length_c [8.8687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [K3B6BrO10]
_chemical_formula_sum '[K9 B18 Br3 O30]'
_cell_volume [787.4044]
_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 9 0.1803 0.3605 0.8830 1.0
B B1 9 0.0871 0.1741 0.5452 1.0
B B2 9 0.1835 0.3670 0.3278 1.0
Br Br3 3 0.0000 0.0000 0.9950 1.0
O O4 18 0.0009 0.2336 0.6246 1.0
O O5 9 0.1103 0.5552 0.0558 1.0
O O6 3 0.0000 0.0000 0.5512 1.0
]
|
[0.394,0.483,0.483,0.825,0.825,0.788,0.912,0.661,0.637,0.472,0.553,0.8,0.853,0.831,0.794,0.883,0.967,0.915,0.878,0.972,1.0,0.683,0.598,0.543,0.534,0.531,0.472,0.414,0.305,0.3,0.268,0.254,0.245,0.237,0.235,0.218,0.202,0.156,0.151,0.133]
|
COD
|
2015106
|
K2O10P2Ti2
|
data_[K8.0Ti8P8O40]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.8160]
_cell_length_b [6.4045]
_cell_length_c [10.5889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KTiPO5]
_chemical_formula_sum '[K8.0 Ti8 P8 O40]'
_cell_volume [869.1377]
_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
[
K K0 4 0.1040 0.3034 0.0897 0.132
K K1 4 0.1055 0.3003 0.0658 0.868
K K2 4 0.1153 0.7141 0.8374 0.102
K K3 4 0.1227 0.7199 0.8120 0.898
Ti Ti4 4 0.1271 -0.0000 0.5021 1.0
Ti Ti5 4 0.2467 0.7306 0.2534 1.0
P P6 4 0.0019 0.1637 0.7620 1.0
P P7 4 0.1809 0.4980 0.5145 1.0
O O8 4 0.0100 0.9651 0.3850 1.0
O O9 4 0.0142 0.0134 0.6519 1.0
O O10 4 0.0935 0.6933 0.2426 1.0
O O11 4 0.0998 0.3007 0.7813 1.0
O O12 4 0.1114 0.3084 0.4891 1.0
O O13 4 0.1125 0.6891 0.5430 1.0
O O14 4 0.2237 0.9588 0.3920 1.0
O O15 4 0.2246 0.0333 0.6453 1.0
O O16 4 0.2470 0.0391 0.9012 1.0
O O17 4 0.2473 0.9606 0.1298 1.0
]
|
[0.376,0.242,0.242,0.389,0.389,0.309,0.309,0.249,0.249,0.661,0.661,0.752,0.752,0.723,0.723,0.363,0.363,0.639,0.639,0.958,1.0,0.937,0.937,0.87,0.87,0.865,0.864,0.853,0.852,0.843,0.842,0.814,0.813,0.805,0.803,0.803,0.801,0.788,0.787,0.782]
|
COD
|
2020120
|
Bi2LaLi3
|
data_[Li3La1Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.7010]
_cell_length_b [4.7010]
_cell_length_c [7.5431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li3LaBi2]
_chemical_formula_sum '[Li3 La1 Bi2]'
_cell_volume [144.3647]
_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 0.3333 0.6667 0.6460 1.0
Li Li1 1 0.0000 0.0000 0.5000 1.0
La La2 1 0.0000 0.0000 0.0000 1.0
Bi Bi3 2 0.3333 0.6667 0.2557 1.0
]
|
[0.425,0.276,0.536,0.513,0.469,0.702,0.769,0.733,0.683,0.91,0.647,0.359,0.877,0.986,0.986,0.799,0.359,0.969,0.566,0.262,1.0,0.965,0.788,0.65,0.628,0.599,0.591,0.535,0.516,0.487,0.476,0.461,0.45,0.417,0.412,0.39,0.378,0.361,0.334,0.29]
|
COD
|
2243890
|
H12LiNa3O14S2
|
data_[Na18Li6H72S12O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
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 [R3c]
_cell_length_a [8.3876]
_cell_length_b [8.3876]
_cell_length_c [30.0480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Na3LiH12(SO7)2]
_chemical_formula_sum '[Na18 Li6 H72 S12 O84]'
_cell_volume [1830.7187]
_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
[
Na Na0 18 0.0308 0.2650 0.5606 1.0
Li Li1 6 0.0000 0.0000 0.3210 1.0
H H2 18 0.0173 0.3437 0.7686 1.0
H H3 18 0.0427 0.2803 0.3527 1.0
H H4 18 0.1060 0.3630 0.9880 1.0
H H5 18 0.1433 0.6887 0.2946 1.0
S S6 6 0.0000 0.0000 0.2099 1.0
S S7 6 0.0000 0.0000 0.4589 1.0
O O8 18 0.0592 0.1879 0.9423 1.0
O O9 18 0.1235 0.6960 0.2685 1.0
O O10 18 0.1451 0.7162 0.5102 1.0
O O11 18 0.1790 0.0300 0.1928 1.0
O O12 6 0.0000 0.0000 0.0080 1.0
O O13 6 0.0000 0.0000 0.2582 1.0
]
|
[0.467,0.743,0.425,0.952,0.665,0.804,0.927,0.954,0.909,0.518,0.661,0.999,0.935,0.723,0.914,0.611,0.611,0.646,0.906,0.826,1.0,0.701,0.697,0.681,0.61,0.57,0.565,0.4,0.397,0.368,0.367,0.363,0.353,0.329,0.324,0.322,0.319,0.299,0.297,0.293]
|
COD
|
2300619
|
MnSi
|
data_[Mn4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [4.5622]
_cell_length_b [4.5622]
_cell_length_c [4.5622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [MnSi]
_chemical_formula_sum '[Mn4 Si4]'
_cell_volume [94.9561]
_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
[
Mn Mn0 4 0.1368 0.1368 0.1368 1.0
Si Si1 4 0.1547 0.3453 0.6547 1.0
]
|
[0.493,0.944,0.543,0.543,0.871,0.871,0.378,0.378,0.833,0.493,0.757,0.757,0.439,0.795,0.795,0.307,0.98,0.871,0.871,0.833,1.0,0.411,0.349,0.349,0.287,0.282,0.206,0.188,0.13,0.128,0.126,0.121,0.108,0.097,0.091,0.09,0.062,0.051,0.049,0.04]
|
COD
|
2014530
|
Ce2O4SiTe
|
data_[Ce8Si4Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.3647]
_cell_length_b [7.2807]
_cell_length_c [11.2743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Ce2SiTeO4]
_chemical_formula_sum '[Ce8 Si4 Te4 O16]'
_cell_volume [522.4451]
_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 4 0.1122 0.0405 0.2500 1.0
Ce Ce1 4 0.3893 0.7500 0.0000 1.0
Si Si2 4 0.1131 0.2500 0.0000 1.0
Te Te3 4 0.4001 0.0710 0.7500 1.0
O O4 8 0.0487 0.7288 0.6139 1.0
O O5 8 0.2672 0.0795 0.0361 1.0
]
|
[0.352,0.324,0.736,0.643,0.751,0.611,0.735,0.352,0.641,0.441,0.933,0.434,0.911,0.876,0.556,0.569,0.748,0.736,0.574,0.972,1.0,0.786,0.725,0.602,0.581,0.576,0.501,0.407,0.4,0.387,0.385,0.367,0.344,0.338,0.299,0.283,0.282,0.252,0.238,0.229]
|
COD
|
2243665
|
Co12P7
|
data_[Co12P7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [8.2530]
_cell_length_b [8.2530]
_cell_length_c [3.2902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Co12P7]
_chemical_formula_sum '[Co12 P7]'
_cell_volume [194.0781]
_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
[
Co Co0 3 0.0153 0.2651 0.0000 1.0
Co Co1 3 0.1320 0.6234 0.0000 1.0
Co Co2 3 0.2135 0.2038 0.5000 1.0
Co Co3 3 0.5195 0.1363 0.5000 1.0
P P4 3 0.1656 0.4503 0.5000 1.0
P P5 3 0.4425 0.2809 0.0000 1.0
P P6 1 0.0000 0.0000 0.0000 1.0
]
|
[0.833,0.481,0.704,0.704,0.6,0.739,0.953,0.818,0.94,0.757,0.6,0.98,0.83,0.923,0.773,0.658,0.387,0.239,0.83,0.953,1.0,0.982,0.356,0.33,0.316,0.204,0.203,0.189,0.174,0.162,0.116,0.114,0.111,0.09,0.088,0.06,0.059,0.058,0.057,0.048]
|
COD
|
2243830
|
Ba5I2O12
|
data_[Ba20I8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [19.7568]
_cell_length_b [5.9003]
_cell_length_c [10.5869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba5(IO6)2]
_chemical_formula_sum '[Ba20 I8 O48]'
_cell_volume [1234.1260]
_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 0.0483 0.2500 0.0891 1.0
Ba Ba1 4 0.0719 0.7500 0.5885 1.0
Ba Ba2 4 0.1412 0.2500 0.3832 1.0
Ba Ba3 4 0.1571 0.7500 0.9750 1.0
Ba Ba4 4 0.1993 0.2500 0.7402 1.0
I I5 4 0.0132 0.2500 0.7488 1.0
I I6 4 0.2390 0.2500 0.1014 1.0
O O7 8 0.0375 0.5222 0.3320 1.0
O O8 8 0.0644 0.0199 0.8281 1.0
O O9 8 0.1886 0.0239 0.1828 1.0
O O10 8 0.2118 0.5235 0.5184 1.0
O O11 4 0.0440 0.7500 0.1074 1.0
O O12 4 0.0750 0.2500 0.6116 1.0
O O13 4 0.1730 0.2500 0.9752 1.0
O O14 4 0.1973 0.7500 0.7338 1.0
]
|
[0.176,0.376,0.319,0.941,0.355,0.575,0.914,0.913,0.499,0.937,0.791,0.301,0.968,0.7,0.487,0.66,0.447,0.961,0.573,0.404,1.0,0.93,0.606,0.438,0.432,0.417,0.412,0.379,0.365,0.27,0.26,0.26,0.241,0.209,0.172,0.148,0.143,0.126,0.122,0.117]
|
COD
|
2016186
|
SrZn11
|
data_[Sr4Zn44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [10.7490]
_cell_length_b [10.7490]
_cell_length_c [6.8990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [SrZn11]
_chemical_formula_sum '[Sr4 Zn44]'
_cell_volume [797.1174]
_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
[
Sr Sr0 4 0.0000 0.0000 0.0000 1.0
Zn Zn1 32 0.1222 0.2065 0.3064 1.0
Zn Zn2 8 0.0000 0.2500 0.6250 1.0
Zn Zn3 4 0.0000 0.0000 0.5000 1.0
]
|
[0.511,0.691,0.844,0.409,0.415,0.599,0.511,0.556,0.805,0.511,0.741,0.409,0.886,0.871,0.961,0.801,0.957,0.851,0.984,0.39,1.0,0.893,0.701,0.615,0.555,0.438,0.437,0.426,0.371,0.324,0.293,0.285,0.257,0.213,0.205,0.189,0.181,0.178,0.16,0.155]
|
COD
|
2021638
|
La18O57W10
|
data_[La36W20O114]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [9.0318]
_cell_length_b [9.0318]
_cell_length_c [32.6499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [La18W10O57]
_chemical_formula_sum '[La36 W20 O114]'
_cell_volume [2306.5406]
_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 12 0.0372 0.7587 0.1681 1.0
La La1 12 0.0403 0.4251 0.5836 1.0
La La2 6 0.0000 0.7426 0.0000 1.0
La La3 6 0.0594 0.4292 0.7500 1.0
W W4 4 0.0000 0.0000 0.0849 1.0
W W5 4 0.3333 0.6667 0.1299 0.5
W W6 4 0.3333 0.6667 0.1444 0.5
W W7 4 0.3333 0.6667 0.2198 0.5
W W8 4 0.3333 0.6667 0.5032 1.0
W W9 4 0.3333 0.6667 0.6666 1.0
W W10 2 0.0000 0.0000 0.2500 1.0
O O11 12 0.0189 0.1715 0.7126 1.0
O O12 12 0.0208 0.1728 0.0476 1.0
O O13 12 0.0330 0.1780 0.6218 1.0
O O14 12 0.1346 0.5465 0.0260 1.0
O O15 12 0.1453 0.5170 0.1752 1.0
O O16 12 0.1763 0.6743 0.6305 1.0
O O17 12 0.1828 0.7096 0.1080 1.0
O O18 12 0.1843 0.6891 0.7069 1.0
O O19 12 0.1908 0.7088 0.5449 1.0
O O20 6 0.1760 0.7071 0.2500 1.0
]
|
[0.365,0.766,0.382,0.312,0.596,0.596,0.956,0.956,0.537,0.597,0.597,0.285,0.285,0.843,0.843,0.62,0.825,0.825,0.882,0.383,1.0,0.993,0.724,0.498,0.477,0.477,0.437,0.408,0.393,0.346,0.34,0.337,0.332,0.32,0.316,0.273,0.226,0.224,0.213,0.209]
|
COD
|
1560887
|
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 [12.9610]
_cell_length_b [8.7180]
_cell_length_c [8.9242]
_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 [1008.3810]
_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 0.2772 0.6901 1.0
P P1 8 0.1650 0.2365 0.0493 1.0
P P2 4 0.0000 0.3149 0.2552 1.0
P P3 4 0.1720 0.0000 0.5000 1.0
P P4 4 0.2020 0.5000 0.5000 1.0
O O5 8 0.0936 0.2157 0.1880 1.0
O O6 8 0.1128 0.2273 0.9042 1.0
O O7 8 0.1167 0.0808 0.6195 1.0
O O8 8 0.1480 0.4136 0.6168 1.0
O O9 8 0.2191 0.3902 0.0859 1.0
O O10 8 0.2479 0.1132 0.0824 1.0
O O11 4 0.0000 0.2901 0.4181 1.0
O O12 4 0.0000 0.4662 0.1866 1.0
]
|
[0.318,0.417,0.677,0.478,0.753,0.711,0.872,0.345,1.0,0.89,0.572,0.219,0.487,0.401,0.263,0.753,0.594,0.58,0.987,0.507,1.0,0.682,0.658,0.622,0.556,0.522,0.497,0.405,0.395,0.39,0.35,0.35,0.332,0.281,0.273,0.265,0.26,0.245,0.232,0.23]
|
COD
|
2012693
|
FH8N2O3P
|
data_[P4H32N8O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.9481]
_cell_length_b [11.3472]
_cell_length_c [6.0425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PH8N2O3F]
_chemical_formula_sum '[P4 H32 N8 O12 F4]'
_cell_volume [544.9651]
_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
[
P P0 4 0.1908 0.8732 0.7500 1.0
H H1 4 0.0080 0.8253 0.3270 1.0
H H2 4 0.0324 0.5368 0.7740 1.0
H H3 4 0.1020 0.2230 0.6300 1.0
H H4 4 0.1410 0.1240 0.7710 1.0
H H5 4 0.1540 0.2378 0.8520 1.0
H H6 4 0.1620 0.6140 0.8040 1.0
H H7 4 0.1740 0.5220 0.6300 1.0
H H8 4 0.1910 0.4883 0.8630 1.0
N N9 4 0.0898 0.1908 0.7611 1.0
N N10 4 0.1419 0.5392 0.7665 1.0
O O11 4 0.1979 0.7722 0.9070 1.0
O O12 4 0.2132 0.4819 0.3206 1.0
O O13 4 0.2184 0.8444 0.5099 1.0
F F14 4 0.0007 0.9161 0.7586 1.0
]
|
[0.462,0.638,0.695,0.564,0.421,0.934,0.934,0.421,0.304,0.628,0.628,0.223,0.651,0.651,0.836,0.836,0.908,0.908,0.988,0.539,1.0,0.983,0.89,0.858,0.744,0.743,0.742,0.742,0.714,0.684,0.684,0.668,0.635,0.629,0.575,0.572,0.565,0.564,0.561,0.557]
|
COD
|
2105805
|
LaNaS2
|
data_[Na2La2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8766]
_cell_length_b [5.8766]
_cell_length_c [5.8766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaLaS2]
_chemical_formula_sum '[Na2 La2 S4]'
_cell_volume [202.9450]
_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 4 0.0000 0.0000 0.0000 0.5
Na Na1 4 0.0000 0.0000 0.0000 0.5
S S2 4 0.0000 0.0000 0.5000 1.0
]
|
[0.6,0.703,0.6,0.774,0.292,0.954,0.954,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.809,0.633,0.5,0.441,0.419,0.325,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2228054
|
BFe2O12P3
|
data_[Fe4B2P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.0347]
_cell_length_b [8.0347]
_cell_length_c [7.4163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Fe2B(PO4)3]
_chemical_formula_sum '[Fe4 B2 P6 O24]'
_cell_volume [414.6267]
_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
[
Fe Fe0 4 0.3333 0.6667 0.9519 1.0
B B1 2 0.0000 0.0000 0.2500 1.0
P P2 6 0.0451 0.6847 0.2500 1.0
O O3 12 0.1626 0.7289 0.0800 1.0
O O4 6 0.0572 0.1901 0.7500 1.0
O O5 6 0.1265 0.5218 0.7500 1.0
]
|
[0.925,0.973,0.954,0.402,0.854,0.431,0.52,0.641,0.986,0.972,0.838,0.925,0.315,0.729,0.523,0.811,0.501,0.378,0.805,0.512,1.0,0.889,0.655,0.534,0.509,0.486,0.453,0.336,0.333,0.322,0.318,0.308,0.287,0.272,0.27,0.269,0.262,0.255,0.231,0.218]
|
COD
|
2243551
|
O3PTl
|
data_[Tl4P4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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 [6.3039]
_cell_length_b [4.2432]
_cell_length_c [13.0876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlPO3]
_chemical_formula_sum '[Tl4 P4 O12]'
_cell_volume [324.9244]
_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 0.3163 0.6478 0.5891 1.0
P P1 4 0.1402 0.0056 0.3178 1.0
O O2 4 0.0633 0.2447 0.7184 1.0
O O3 4 0.1366 0.1534 0.4186 1.0
O O4 4 0.3535 0.6404 0.8142 1.0
]
|
[0.162,0.739,0.739,0.336,0.511,0.501,0.536,0.783,0.584,0.298,0.816,0.503,0.536,0.783,0.339,0.846,0.846,0.511,0.584,0.476,1.0,0.961,0.686,0.614,0.448,0.444,0.439,0.425,0.421,0.413,0.394,0.383,0.374,0.357,0.328,0.322,0.313,0.312,0.309,0.308]
|
COD
|
1560935
|
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 [8.7540]
_cell_length_b [8.9860]
_cell_length_c [13.0220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1024.2897]
_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 0.2773 0.6907 0.4985 1.0
P P1 4 0.0080 0.5026 0.6745 1.0
P P2 4 0.2240 0.0521 0.6632 1.0
P P3 4 0.2468 0.0477 0.3352 1.0
P P4 4 0.3136 0.2462 0.0001 1.0
P P5 4 0.4903 0.0070 0.7950 1.0
O O6 4 0.0773 0.6234 0.6141 1.0
O O7 4 0.0833 0.6156 0.3749 1.0
O O8 4 0.0869 0.0817 0.7349 1.0
O O9 4 0.1371 0.0800 0.2408 1.0
O O10 4 0.2036 0.1849 0.5876 1.0
O O11 4 0.2192 0.5904 0.8895 1.0
O O12 4 0.2233 0.1929 0.3988 1.0
O O13 4 0.2301 0.5942 0.1169 1.0
O O14 4 0.2905 0.0833 0.0017 1.0
O O15 4 0.3683 0.1007 0.7273 1.0
O O16 4 0.4108 0.0683 0.2944 1.0
O O17 4 0.4129 0.6152 0.3479 1.0
O O18 4 0.4171 0.6193 0.6513 1.0
O O19 4 0.4668 0.1852 0.5071 1.0
]
|
[0.267,0.274,0.462,0.339,0.342,0.271,0.567,0.903,0.519,0.564,0.628,0.225,0.467,0.662,0.473,0.648,0.882,0.697,0.902,0.468,1.0,0.672,0.666,0.619,0.483,0.474,0.47,0.442,0.434,0.414,0.399,0.391,0.369,0.359,0.325,0.313,0.306,0.301,0.293,0.281]
|
COD
|
2015107
|
CuH8K2O16P4
|
data_[K8Cu4P16H32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
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 [Pnma]
_cell_length_a [9.9128]
_cell_length_b [10.7830]
_cell_length_c [13.4209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2CuP4(HO2)8]
_chemical_formula_sum '[K8 Cu4 P16 H32 O64]'
_cell_volume [1434.5563]
_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 0.0485 0.7500 0.6030 1.0
K K1 4 0.2464 0.7500 0.1275 1.0
Cu Cu2 4 0.1731 0.7500 0.8578 1.0
P P3 8 0.0634 0.0141 0.7775 1.0
P P4 8 0.2451 0.5135 0.4389 1.0
H H5 8 0.0330 0.1930 0.0100 1.0
H H6 8 0.0600 0.5800 0.4063 1.0
H H7 8 0.0900 0.5230 0.1260 1.0
H H8 8 0.1510 0.1900 0.1970 1.0
O O9 8 0.0625 0.6250 0.7873 1.0
O O10 8 0.0634 0.5683 0.1706 1.0
O O11 8 0.0734 0.0655 0.6751 1.0
O O12 8 0.1145 0.5906 0.4503 1.0
O O13 8 0.1604 0.0449 0.0212 1.0
O O14 8 0.1918 0.0657 0.8362 1.0
O O15 8 0.2139 0.1225 0.4242 1.0
O O16 4 0.0222 0.7500 0.9904 1.0
O O17 4 0.1988 0.2500 0.2056 1.0
]
|
[0.369,0.285,0.309,0.349,0.695,0.775,0.384,0.556,0.564,0.639,0.803,0.647,0.565,0.212,0.351,0.47,0.851,0.248,0.808,0.177,1.0,0.59,0.584,0.554,0.554,0.478,0.471,0.436,0.419,0.388,0.385,0.381,0.361,0.356,0.344,0.332,0.33,0.288,0.288,0.281]
|
COD
|
2021991
|
Al2H4KMnO14P3
|
data_[K4Mn4Al8P12H16O56]
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
Al 1.6100 1.2500 0.6750
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/c]
_cell_length_a [13.3117]
_cell_length_b [10.0949]
_cell_length_c [8.7261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KMnAl2P3(H2O7)2]
_chemical_formula_sum '[K4 Mn4 Al8 P12 H16 O56]'
_cell_volume [1114.8628]
_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 0.0000 0.1385 0.7500 1.0
Mn Mn1 4 0.0000 0.2157 0.2500 1.0
Al Al2 8 0.1693 0.4238 0.0731 1.0
P P3 8 0.2098 0.1235 0.1727 1.0
P P4 4 0.0000 0.4983 0.7500 1.0
H H5 8 0.1450 0.1360 0.5080 1.0
H H6 8 0.1484 0.2560 0.5510 1.0
O O7 8 0.0633 0.4082 0.8864 1.0
O O8 8 0.0699 0.4054 0.1910 1.0
O O9 8 0.0994 0.0911 0.1757 1.0
O O10 8 0.1105 0.1965 0.4977 1.0
O O11 8 0.2063 0.4181 0.6678 1.0
O O12 8 0.2281 0.2725 0.1583 1.0
O O13 8 0.2291 0.0486 0.0313 1.0
]
|
[0.614,0.311,0.747,0.503,0.906,0.238,0.619,0.511,0.918,0.371,0.786,0.164,0.344,0.868,0.797,0.43,0.298,0.982,0.542,0.532,1.0,0.691,0.29,0.288,0.248,0.247,0.244,0.238,0.215,0.199,0.184,0.18,0.172,0.172,0.167,0.165,0.163,0.162,0.159,0.151]
|
COD
|
2202734
|
Al43Gd6Ta4
|
data_[Gd12Ta8Al86]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [11.1047]
_cell_length_b [11.1047]
_cell_length_c [17.8850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Gd6Ta4Al43]
_chemical_formula_sum '[Gd12 Ta8 Al86]'
_cell_volume [1909.9994]
_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
[
Gd Gd0 12 0.0000 0.4709 0.5959 1.0
Ta Ta1 6 0.0000 0.2718 0.7500 1.0
Ta Ta2 2 0.0000 0.0000 0.0000 1.0
Al Al3 24 0.1588 0.3950 0.1635 1.0
Al Al4 12 0.0000 0.1589 0.6153 1.0
Al Al5 12 0.0000 0.2551 0.0296 1.0
Al Al6 12 0.1487 0.5541 0.7500 1.0
Al Al7 12 0.2472 0.7529 0.0000 1.0
Al Al8 8 0.3333 0.6667 0.1254 1.0
Al Al9 6 0.0000 0.1485 0.2500 1.0
]
|
[0.415,0.692,0.749,0.608,0.333,0.886,0.824,0.424,0.724,0.685,0.758,0.437,0.832,0.431,0.205,0.358,0.434,0.574,0.978,0.393,1.0,0.645,0.451,0.422,0.371,0.366,0.351,0.333,0.318,0.312,0.307,0.289,0.272,0.265,0.262,0.262,0.254,0.245,0.22,0.207]
|
COD
|
2239525
|
La3N11Si6
|
data_[La6Si12N22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [10.1988]
_cell_length_b [10.1988]
_cell_length_c [4.8415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [La3Si6N11]
_chemical_formula_sum '[La6 Si12 N22]'
_cell_volume [503.5943]
_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 4 0.1810 0.3190 0.0186 1.0
La La1 2 0.0000 0.0000 0.0000 1.0
Si Si2 8 0.0781 0.7902 0.5344 1.0
Si Si3 4 0.1166 0.6166 0.0439 1.0
N N4 8 0.0739 0.7668 0.1807 1.0
N N5 8 0.0803 0.1779 0.6388 1.0
N N6 4 0.1527 0.6527 0.6958 1.0
N N7 2 0.0000 0.5000 0.0717 1.0
]
|
[0.193,0.193,0.096,0.096,0.469,0.608,0.469,0.833,0.608,0.391,0.391,0.676,0.371,0.444,0.676,0.371,0.291,0.291,0.487,0.487,1.0,0.97,0.547,0.508,0.387,0.384,0.384,0.374,0.372,0.363,0.358,0.334,0.326,0.323,0.321,0.32,0.277,0.27,0.26,0.253]
|
COD
|
2022886
|
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 [9.3544]
_cell_length_b [8.4389]
_cell_length_c [10.1587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsI4]
_chemical_formula_sum '[Cs4 I16]'
_cell_volume [720.7879]
_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 0.2210 0.1185 0.3097 1.0
I I1 4 0.0529 0.6514 0.0001 1.0
I I2 4 0.1742 0.0028 0.9508 1.0
I I3 4 0.3891 0.7185 0.3978 1.0
I I4 4 0.4338 0.0836 0.6946 1.0
]
|
[0.5,0.312,0.433,0.462,0.412,0.622,0.845,0.781,0.753,0.887,0.744,0.643,0.813,0.859,0.709,0.791,0.394,0.723,0.826,0.501,1.0,0.926,0.924,0.683,0.616,0.563,0.462,0.451,0.427,0.424,0.402,0.391,0.391,0.379,0.377,0.364,0.35,0.345,0.34,0.316]
|
COD
|
1560970
|
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 [8.7860]
_cell_length_b [8.9959]
_cell_length_c [13.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1030.9705]
_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 0.2231 0.1898 0.5006 1.0
P P1 4 0.0038 0.5028 0.2043 1.0
P P2 4 0.1864 0.7465 0.9998 1.0
P P3 4 0.2597 0.5487 0.6644 1.0
P P4 4 0.2681 0.5505 0.3360 1.0
P P5 4 0.4973 0.0017 0.3250 1.0
O O6 4 0.0327 0.6870 0.4975 1.0
O O7 4 0.0861 0.1168 0.3486 1.0
O O8 4 0.0869 0.1159 0.6504 1.0
O O9 4 0.1010 0.5798 0.7129 1.0
O O10 4 0.1190 0.5909 0.2775 1.0
O O11 4 0.2103 0.5849 0.9989 1.0
O O12 4 0.2728 0.0939 0.8861 1.0
O O13 4 0.2765 0.0933 0.1118 1.0
O O14 4 0.2826 0.6891 0.5966 1.0
O O15 4 0.2894 0.6854 0.4091 1.0
O O16 4 0.3784 0.5828 0.7500 1.0
O O17 4 0.3977 0.5830 0.2577 1.0
O O18 4 0.4176 0.1165 0.6217 1.0
O O19 4 0.4189 0.1201 0.3814 1.0
]
|
[0.267,0.339,0.461,0.34,0.565,0.518,0.564,0.518,0.271,0.626,0.664,0.474,0.901,0.467,0.696,0.647,0.474,0.901,0.67,0.882,1.0,0.693,0.685,0.565,0.556,0.478,0.476,0.47,0.458,0.415,0.388,0.373,0.333,0.331,0.326,0.323,0.323,0.295,0.289,0.287]
|
COD
|
2230515
|
CoH8K2O16P4
|
data_[K2Co1P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
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 [P-1]
_cell_length_a [6.8737]
_cell_length_b [7.3565]
_cell_length_c [7.6141]
_cell_angle_alpha [80.7400]
_cell_angle_beta [72.3970]
_cell_angle_gamma [83.4840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2CoP4(HO2)8]
_chemical_formula_sum '[K2 Co1 P4 H8 O16]'
_cell_volume [361.3457]
_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
[
K K0 2 0.1071 0.7343 0.2969 1.0
Co Co1 1 0.5000 0.5000 0.5000 1.0
P P2 2 0.2485 0.8104 0.7593 1.0
P P3 2 0.3249 0.2715 0.2462 1.0
H H4 2 0.0110 0.2520 0.0830 1.0
H H5 2 0.2520 0.0450 0.4370 1.0
H H6 2 0.3940 0.2100 0.7200 1.0
H H7 2 0.3980 0.3080 0.8240 1.0
O O8 2 0.0691 0.7857 0.9399 1.0
O O9 2 0.2372 0.0812 0.3353 1.0
O O10 2 0.2401 0.3486 0.0882 1.0
O O11 2 0.2533 0.0072 0.6690 1.0
O O12 2 0.2565 0.6733 0.6319 1.0
O O13 2 0.2951 0.3930 0.3932 1.0
O O14 2 0.4351 0.7691 0.8482 1.0
O O15 2 0.4504 0.2936 0.7298 1.0
]
|
[0.395,0.342,0.308,0.479,0.728,0.417,0.395,0.363,0.273,0.29,0.501,0.641,0.206,0.273,0.275,0.643,0.629,0.602,0.856,0.346,1.0,0.8,0.784,0.698,0.61,0.601,0.578,0.574,0.567,0.537,0.528,0.514,0.501,0.492,0.437,0.432,0.403,0.401,0.39,0.376]
|
COD
|
1529463
|
O8P2Sr3
|
data_[Sr9P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3880]
_cell_length_b [5.3880]
_cell_length_c [19.7860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr3(PO4)2]
_chemical_formula_sum '[Sr9 P6 O24]'
_cell_volume [497.4433]
_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 6 0.0000 0.0000 0.2067 1.0
Sr Sr1 3 0.0000 0.0000 0.0000 1.0
P P2 6 0.0000 0.0000 0.4065 1.0
O O3 18 0.0208 0.5104 0.2335 1.0
O O4 6 0.0000 0.0000 0.3284 1.0
]
|
[0.234,0.738,0.826,0.476,0.771,0.838,0.862,0.796,0.68,0.682,0.476,0.892,0.369,0.598,0.721,0.689,0.607,0.926,0.432,0.578,1.0,0.903,0.889,0.847,0.84,0.754,0.665,0.628,0.597,0.306,0.187,0.143,0.086,0.085,0.082,0.068,0.066,0.052,0.05,0.034]
|
COD
|
2016392
|
FeLiMo2O8
|
data_[Li2Fe2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7592]
_cell_length_b [7.1773]
_cell_length_c [7.2398]
_cell_angle_alpha [90.8060]
_cell_angle_beta [110.3150]
_cell_angle_gamma [105.3850]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFe(MoO4)2]
_chemical_formula_sum '[Li2 Fe2 Mo4 O16]'
_cell_volume [315.3760]
_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
[
Li Li0 2 0.2289 0.5535 0.7407 1.0
Fe Fe1 2 0.3999 0.1003 0.3184 1.0
Mo Mo2 2 0.1789 0.0379 0.7772 1.0
Mo Mo3 2 0.3331 0.5761 0.2913 1.0
O O4 2 0.0947 0.4847 0.3361 1.0
O O5 2 0.1113 0.0466 0.3552 1.0
O O6 2 0.2320 0.0471 0.0336 1.0
O O7 2 0.2536 0.5702 0.0397 1.0
O O8 2 0.2870 0.2750 0.7351 1.0
O O9 2 0.3142 0.8703 0.7303 1.0
O O10 2 0.4178 0.8408 0.3846 1.0
O O11 2 0.4814 0.3844 0.3508 1.0
]
|
[0.565,0.294,0.305,0.288,0.653,0.644,0.62,0.653,0.287,0.652,0.798,0.389,0.651,0.476,0.79,0.756,0.564,0.659,0.395,0.562,1.0,0.752,0.7,0.531,0.49,0.46,0.434,0.412,0.4,0.398,0.394,0.387,0.386,0.384,0.377,0.357,0.351,0.343,0.343,0.329]
|
COD
|
2104262
|
O8V4Yb
|
data_[Yb4V16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7599]
_cell_length_b [10.6261]
_cell_length_c [10.7267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YbV4O8]
_chemical_formula_sum '[Yb4 V16 O32]'
_cell_volume [554.9882]
_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
[
Yb Yb0 4 0.3684 0.6576 0.2419 1.0
V V1 4 0.1709 0.6109 0.5441 1.0
V V2 4 0.2073 0.1057 0.5814 1.0
V V3 4 0.2837 0.5971 0.9083 1.0
V V4 4 0.3031 0.1187 0.9264 1.0
O O5 4 0.0031 0.5268 0.1203 1.0
O O6 4 0.0897 0.6590 0.7029 1.0
O O7 4 0.1150 0.7113 0.9871 1.0
O O8 4 0.2174 0.0727 0.0846 1.0
O O9 4 0.2977 0.5692 0.4137 1.0
O O10 4 0.4188 0.2233 0.5397 1.0
O O11 4 0.4305 0.1582 0.7921 1.0
O O12 4 0.4800 0.5249 0.1138 1.0
]
|
[0.375,0.573,0.78,0.702,0.701,0.417,0.418,0.59,0.939,0.788,0.593,0.758,0.757,0.973,0.897,0.891,0.893,0.663,0.661,0.993,1.0,0.774,0.658,0.641,0.632,0.601,0.6,0.592,0.578,0.576,0.544,0.53,0.529,0.511,0.505,0.504,0.504,0.492,0.49,0.475]
|
COD
|
2209397
|
C5Cs2Cu3N5
|
data_[Cs8Cu12C20.0N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.8156]
_cell_length_b [8.0962]
_cell_length_c [8.3890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2Cu3(CN)5]
_chemical_formula_sum '[Cs8 Cu12 C20.0 N20]'
_cell_volume [1209.4401]
_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 8 0.1133 0.1855 0.0818 1.0
Cu Cu1 8 0.1950 0.3330 0.6163 1.0
Cu Cu2 4 0.0000 0.4224 0.7500 1.0
C C3 8 0.2238 0.1408 0.7357 1.0
C C4 4 0.0000 0.1860 0.7500 1.0
N N5 8 0.1162 0.3952 0.4678 0.22
C C6 8 0.1162 0.3952 0.4678 0.78
N N7 8 0.0703 0.4474 0.3812 0.78
C C8 8 0.0703 0.4474 0.3812 0.22
N N9 8 0.2440 0.0299 0.8103 1.0
N N10 4 0.0000 0.0438 0.7500 1.0
]
|
[0.497,0.417,0.777,0.603,0.417,0.81,0.543,0.414,0.997,0.884,0.432,0.391,0.268,0.341,0.361,0.695,0.954,0.673,0.58,0.647,1.0,0.887,0.845,0.836,0.812,0.778,0.775,0.73,0.72,0.707,0.676,0.661,0.655,0.64,0.636,0.63,0.621,0.61,0.594,0.584]
|
COD
|
2022224
|
Ba2P2Zn
|
data_[Ba8Zn4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.7560]
_cell_length_b [13.1080]
_cell_length_c [6.3850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2ZnP2]
_chemical_formula_sum '[Ba8 Zn4 P8]'
_cell_volume [565.4406]
_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 8 0.1912 0.3597 0.0000 1.0
Zn Zn1 4 0.0000 0.0000 0.2500 1.0
P P2 8 0.2001 0.1065 0.0000 1.0
]
|
[0.909,0.623,0.562,0.859,0.302,0.686,0.511,0.891,0.346,0.589,0.52,0.569,0.801,0.997,0.807,0.876,0.51,0.861,0.799,0.552,1.0,0.757,0.754,0.666,0.619,0.496,0.325,0.303,0.301,0.256,0.234,0.222,0.222,0.18,0.145,0.128,0.121,0.12,0.113,0.107]
|
COD
|
2212782
|
Cs3H8O9Pu
|
data_[Cs12Pu4H32O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pu 1.2800 1.7500 0.9675
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 [12.5381]
_cell_length_b [11.4983]
_cell_length_c [8.0195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3PuH8O9]
_chemical_formula_sum '[Cs12 Pu4 H32 O36]'
_cell_volume [1155.8051]
_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 8 0.1980 0.4107 0.9512 1.0
Cs Cs1 4 0.0000 0.0666 0.7500 1.0
Pu Pu2 4 0.2500 0.2500 0.5000 1.0
H H3 8 0.0230 0.2310 0.0720 1.0
H H4 8 0.0260 0.4260 0.3210 1.0
H H5 8 0.0720 0.3820 0.5780 1.0
H H6 8 0.0900 0.1850 0.1850 1.0
O O7 8 0.0727 0.1808 0.0833 1.0
O O8 8 0.0789 0.3382 0.5003 1.0
O O9 8 0.1871 0.1210 0.3899 1.0
O O10 8 0.2268 0.1809 0.7068 1.0
O O11 4 0.0000 0.4722 0.2500 1.0
]
|
[0.344,0.385,0.716,0.628,0.813,0.502,0.574,0.735,0.521,0.474,0.831,0.539,0.495,0.822,0.407,0.759,0.697,0.656,0.38,0.8,1.0,0.894,0.763,0.637,0.609,0.56,0.434,0.433,0.432,0.392,0.359,0.354,0.331,0.319,0.298,0.281,0.276,0.246,0.244,0.241]
|
COD
|
2211031
|
Ni3O6Te
|
data_[Ni9Te3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.1087]
_cell_length_b [5.1087]
_cell_length_c [13.7670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ni3TeO6]
_chemical_formula_sum '[Ni9 Te3 O18]'
_cell_volume [311.1650]
_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 3 0.0000 0.0000 0.0127 1.0
Ni Ni1 3 0.0000 0.0000 0.2144 1.0
Ni Ni2 3 0.0000 0.0000 0.5066 1.0
Te Te3 3 0.0000 0.0000 0.7085 1.0
O O4 9 0.0320 0.6916 0.7786 1.0
O O5 9 0.0401 0.3702 0.2845 1.0
]
|
[0.739,0.614,0.265,0.916,0.543,0.853,0.965,0.888,0.428,0.596,0.564,0.97,0.449,0.997,0.768,0.97,0.929,0.672,0.672,0.366,1.0,0.874,0.777,0.633,0.399,0.296,0.272,0.232,0.198,0.189,0.179,0.154,0.095,0.081,0.071,0.067,0.066,0.049,0.048,0.045]
|
COD
|
2232928
|
BaMnSe4Sn
|
data_[Ba32Mn32Sn32Se128]
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
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [22.3143]
_cell_length_b [22.7057]
_cell_length_c [13.4523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [BaMnSnSe4]
_chemical_formula_sum '[Ba32 Mn32 Sn32 Se128]'
_cell_volume [6815.7666]
_cell_formula_units_Z [32]
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 16 0.0014 0.2479 0.5150 1.0
Ba Ba1 8 0.0000 0.0000 0.0143 1.0
Ba Ba2 8 0.0000 0.0000 0.5174 1.0
Mn Mn3 16 0.0742 0.3744 0.8028 1.0
Mn Mn4 16 0.1119 0.3763 0.2696 1.0
Sn Sn5 16 0.0689 0.1252 0.7247 1.0
Sn Sn6 16 0.1142 0.1247 0.2656 1.0
Se Se7 16 0.0305 0.1234 0.3890 1.0
Se Se8 16 0.0322 0.3756 0.1382 1.0
Se Se9 16 0.0420 0.3744 0.6229 1.0
Se Se10 16 0.0433 0.1265 0.9053 1.0
Se Se11 16 0.1222 0.2110 0.1473 1.0
Se Se12 16 0.1231 0.0401 0.1441 1.0
Se Se13 16 0.1232 0.0387 0.6477 1.0
Se Se14 16 0.1236 0.2106 0.6454 1.0
]
|
[0.819,0.606,0.731,0.731,0.819,0.704,0.819,0.663,0.534,0.865,0.663,0.663,0.663,0.865,0.465,0.649,0.819,0.531,0.995,0.719,1.0,0.924,0.818,0.775,0.442,0.435,0.419,0.418,0.412,0.344,0.322,0.315,0.31,0.303,0.264,0.259,0.237,0.19,0.186,0.183]
|
COD
|
2213325
|
O8SrTe3
|
data_[Sr2Te6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [6.8321]
_cell_length_b [6.8321]
_cell_length_c [6.7605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [SrTe3O8]
_chemical_formula_sum '[Sr2 Te6 O16]'
_cell_volume [315.5638]
_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 0.0000 0.0000 0.2500 1.0
Te Te1 4 0.2174 0.5643 0.5000 1.0
Te Te2 2 0.0000 0.5000 0.0000 1.0
O O3 8 0.1876 0.5902 0.1940 1.0
O O4 4 0.0450 0.3233 0.5000 1.0
O O5 4 0.1178 0.2446 0.0000 1.0
]
|
[0.596,0.674,0.325,0.29,0.556,0.711,0.555,0.357,0.465,0.982,0.947,0.357,0.555,0.848,0.946,0.596,0.692,0.98,0.533,0.324,1.0,0.739,0.646,0.606,0.535,0.514,0.445,0.388,0.383,0.381,0.381,0.381,0.364,0.349,0.297,0.293,0.256,0.235,0.234,0.217]
|
COD
|
2011087
|
C6Cs2KMnN6
|
data_[Cs4K2Mn2C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6135]
_cell_length_b [8.2270]
_cell_length_c [13.3343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2KMn(CN)6]
_chemical_formula_sum '[Cs4 K2 Mn2 C12 N12]'
_cell_volume [693.5386]
_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 4 0.2797 0.0781 0.7527 1.0
K K1 2 0.5000 0.0000 0.5000 1.0
Mn Mn2 2 0.0000 0.0000 0.0000 1.0
C C3 4 0.0897 0.0261 0.1706 1.0
C C4 4 0.1707 0.7038 0.5446 1.0
C C5 4 0.2491 0.1296 0.0350 1.0
N N6 4 0.1400 0.0455 0.2698 1.0
N N7 4 0.2730 0.6792 0.0721 1.0
N N8 4 0.3967 0.2044 0.0579 1.0
]
|
[0.531,0.566,0.178,0.299,0.392,0.398,0.85,0.396,0.56,0.3,0.397,0.815,0.24,0.847,0.628,0.552,0.464,0.301,0.791,0.589,1.0,0.765,0.718,0.679,0.653,0.595,0.579,0.567,0.559,0.537,0.496,0.469,0.438,0.412,0.396,0.387,0.383,0.376,0.358,0.353]
|
COD
|
2230312
|
AgBH6MgO11P2
|
data_[Mg6Ag6B6P12H36O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
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 [9.4577]
_cell_length_b [9.4577]
_cell_length_c [15.8301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [179]
_chemical_formula_structural [MgAgBP2H6O11]
_chemical_formula_sum '[Mg6 Ag6 B6 P12 H36 O66]'
_cell_volume [1226.2679]
_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 0.1024 0.5512 0.9167 1.0
Ag Ag1 6 0.1858 0.3716 0.7500 1.0
B B2 6 0.1513 0.8487 0.5833 1.0
P P3 12 0.1693 0.3881 0.0813 1.0
H H4 12 0.0285 0.1012 0.7140 1.0
H H5 12 0.1484 0.4580 0.5641 1.0
H H6 12 0.1876 0.5745 0.6246 1.0
O O7 12 0.0211 0.2129 0.0664 1.0
O O8 12 0.0681 0.3857 0.4510 1.0
O O9 12 0.1362 0.5132 0.0418 1.0
O O10 12 0.1801 0.4162 0.1793 1.0
O O11 12 0.2010 0.4941 0.6107 1.0
O O12 6 0.0000 0.1244 0.6667 1.0
]
|
[0.377,0.306,0.364,0.623,0.794,0.633,0.698,0.32,0.241,0.386,0.493,0.577,0.828,0.933,0.828,0.423,0.46,0.747,0.243,0.459,1.0,0.503,0.263,0.254,0.247,0.243,0.204,0.199,0.183,0.166,0.166,0.163,0.15,0.15,0.149,0.14,0.126,0.125,0.112,0.104]
|
COD
|
2015571
|
B6Ba3O12
|
data_[Ba18B36O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [12.5300]
_cell_length_b [12.5300]
_cell_length_c [12.6570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ba(BO2)2]
_chemical_formula_sum '[Ba18 B36 O72]'
_cell_volume [1720.9314]
_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
[
Ba Ba0 18 0.0029 0.6417 0.1178 1.0
B B1 18 0.1231 0.0211 0.7549 1.0
B B2 18 0.1301 0.0868 0.9934 1.0
O O3 18 0.0212 0.1186 0.2534 1.0
O O4 18 0.0410 0.1239 0.9958 1.0
O O5 18 0.1406 0.7119 0.9295 1.0
O O6 18 0.1696 0.4172 0.1551 1.0
]
|
[0.879,0.928,0.83,0.999,0.966,0.747,0.898,0.911,0.709,0.58,0.996,0.515,0.585,0.907,0.945,0.898,0.769,0.524,0.637,0.4,1.0,0.64,0.589,0.498,0.484,0.47,0.442,0.422,0.355,0.341,0.337,0.334,0.333,0.266,0.241,0.239,0.207,0.202,0.197,0.15]
|
COD
|
1560917
|
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 [12.8600]
_cell_length_b [8.7880]
_cell_length_c [8.9070]
_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 [1006.6128]
_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 0.1899 1.0
P P1 8 0.1649 0.2633 0.5488 1.0
P P2 4 0.0000 0.1853 0.7552 1.0
P P3 4 0.1724 0.5000 0.0000 1.0
P P4 4 0.2020 0.0000 0.0000 1.0
O O5 8 0.0939 0.2851 0.6889 1.0
O O6 8 0.1130 0.2723 0.4043 1.0
O O7 8 0.1171 0.4188 0.1187 1.0
O O8 8 0.1483 0.0872 0.1165 1.0
O O9 8 0.2193 0.1091 0.5865 1.0
O O10 8 0.2475 0.3874 0.5833 1.0
O O11 4 0.0000 0.0309 0.6879 1.0
O O12 4 0.0000 0.2094 0.9195 1.0
]
|
[0.317,0.415,0.221,0.705,0.673,0.477,0.752,0.58,0.989,0.347,0.27,0.341,0.618,0.22,0.572,0.507,0.841,0.581,0.995,0.496,1.0,0.906,0.773,0.772,0.738,0.691,0.631,0.524,0.51,0.396,0.387,0.365,0.363,0.342,0.319,0.296,0.277,0.252,0.247,0.246]
|
COD
|
2204816
|
Cs3S4Ta
|
data_[Cs12Ta4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9205]
_cell_length_b [11.5070]
_cell_length_c [9.9406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3TaS4]
_chemical_formula_sum '[Cs12 Ta4 S16]'
_cell_volume [1134.7711]
_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 8 0.0469 0.5402 0.2912 1.0
Cs Cs1 4 0.1499 0.2500 0.0857 1.0
Ta Ta2 4 0.2222 0.2500 0.5165 1.0
S S3 8 0.1680 0.5864 0.9516 1.0
S S4 4 0.0101 0.2500 0.4288 1.0
S S5 4 0.2072 0.2500 0.7446 1.0
]
|
[0.401,0.282,0.263,0.361,0.263,0.616,0.662,0.345,0.575,0.447,0.605,0.575,0.538,0.894,0.545,0.701,0.45,0.643,0.704,0.763,1.0,0.827,0.685,0.671,0.654,0.591,0.561,0.373,0.36,0.349,0.34,0.333,0.329,0.321,0.29,0.286,0.268,0.264,0.26,0.256]
|
COD
|
2108843
|
H8MgO8Te
|
data_[Mg4Te4O32]
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_1/a]
_cell_length_a [5.3282]
_cell_length_b [5.3282]
_cell_length_c [20.6725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [MgTeO8]
_chemical_formula_sum '[Mg4 Te4 O32]'
_cell_volume [586.8864]
_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
[
Mg Mg0 4 0.0000 0.0000 0.5000 0.923
Te Te1 4 0.0000 0.0000 0.5000 0.077
Te Te2 4 0.0000 0.0000 0.0000 0.923
Mg Mg3 4 0.0000 0.0000 0.0000 0.077
O O4 16 0.1563 0.1784 0.2480 0.822
O O5 16 0.1563 0.3216 0.0020 0.178
O O6 8 0.0000 0.0000 0.0954 1.0
O O7 8 0.0000 0.0000 0.4011 1.0
]
|
[0.573,0.386,0.392,0.68,0.735,0.902,0.959,0.815,0.829,0.976,0.572,0.757,0.386,0.625,0.784,0.617,0.545,0.791,0.699,0.739,1.0,0.895,0.692,0.684,0.665,0.44,0.422,0.38,0.285,0.268,0.111,0.108,0.099,0.088,0.076,0.075,0.074,0.073,0.072,0.062]
|
COD
|
1549359
|
BrF4K
|
data_[K4Br4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [6.0999]
_cell_length_b [6.0999]
_cell_length_c [11.0509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KBrF4]
_chemical_formula_sum '[K4 Br4 F16]'
_cell_volume [411.1905]
_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 0.0000 0.0000 0.2500 1.0
Br Br1 4 0.0000 0.5000 0.0000 1.0
F F2 16 0.1551 0.3449 0.3789 1.0
]
|
[0.601,0.599,0.962,0.373,0.992,0.952,0.291,0.783,0.36,0.592,0.753,0.922,0.65,0.966,0.93,0.648,-100,-100,-100,-100,1.0,0.713,0.471,0.428,0.426,0.271,0.261,0.146,0.117,0.094,0.081,0.069,0.068,0.061,0.003,0.002,-100,-100,-100,-100]
|
COD
|
2300714
|
Pt9Sc2Si3
|
data_[Sc8Si12Pt36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9760]
_cell_length_b [7.5210]
_cell_length_c [9.7020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc2(SiPt3)3]
_chemical_formula_sum '[Sc8 Si12 Pt36]'
_cell_volume [848.0979]
_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
[
Sc Sc0 8 0.1680 0.0854 0.2511 1.0
Si Si1 8 0.0885 0.2311 0.4973 1.0
Si Si2 4 0.2500 0.2500 0.0000 1.0
Pt Pt3 8 0.0590 0.0785 0.9254 1.0
Pt Pt4 8 0.1110 0.3038 0.7451 1.0
Pt Pt5 8 0.1149 0.4105 0.0748 1.0
Pt Pt6 8 0.2269 0.4140 0.4226 1.0
Pt Pt7 4 0.0000 0.3596 0.2500 1.0
]
|
[0.714,0.853,0.81,0.407,0.414,0.697,0.919,0.587,0.779,0.864,0.934,0.891,0.661,0.629,0.72,0.649,0.869,0.934,0.989,0.478,1.0,0.868,0.745,0.729,0.683,0.543,0.523,0.367,0.276,0.272,0.237,0.22,0.217,0.215,0.214,0.213,0.211,0.211,0.21,0.205]
|
COD
|
2019456
|
Au2GaMg
|
data_[Mg2Ga2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4015]
_cell_length_b [4.4015]
_cell_length_c [8.5398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MgGaAu2]
_chemical_formula_sum '[Mg2 Ga2 Au4]'
_cell_volume [143.2781]
_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 2 0.3333 0.6667 0.7500 1.0
Ga Ga1 2 0.0000 0.0000 0.0000 1.0
Au Au2 4 0.3333 0.6667 0.0884 1.0
]
|
[0.455,0.829,0.439,0.987,0.647,0.818,0.728,0.892,0.231,0.515,0.784,0.944,0.284,0.872,0.543,0.259,0.544,0.923,0.729,0.73,1.0,0.626,0.536,0.514,0.426,0.347,0.32,0.283,0.279,0.208,0.189,0.161,0.143,0.13,0.122,0.113,0.104,0.1,0.096,0.081]
|
COD
|
4335567
|
BaCo2O8P2
|
data_[Ba2Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
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 [8.0851]
_cell_length_b [5.0040]
_cell_length_c [9.2110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCo2(PO4)2]
_chemical_formula_sum '[Ba2 Co4 P4 O16]'
_cell_volume [372.2321]
_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 2 0.0000 0.0000 0.0000 1.0
Co Co1 4 0.3482 0.5663 0.2069 1.0
P P2 4 0.2639 0.0054 0.3642 1.0
O O3 4 0.1410 0.6468 0.7654 1.0
O O4 4 0.2218 0.5502 0.0216 1.0
O O5 4 0.2595 0.1939 0.8435 1.0
O O6 4 0.4353 0.6126 0.8280 1.0
]
|
[0.313,0.321,0.413,0.323,0.244,0.696,0.597,0.258,0.625,0.601,0.418,0.721,0.696,0.714,0.321,0.881,0.482,0.724,0.258,0.609,1.0,0.65,0.503,0.489,0.471,0.466,0.444,0.437,0.434,0.398,0.369,0.369,0.355,0.353,0.351,0.327,0.309,0.29,0.289,0.282]
|
COD
|
2209087
|
Mn2O12Rb2S3
|
data_[Rb8Mn8S12O48]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.2140]
_cell_length_b [10.2140]
_cell_length_c [10.2140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2Mn2(SO4)3]
_chemical_formula_sum '[Rb8 Mn8 S12 O48]'
_cell_volume [1065.5837]
_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 0.0663 0.5663 0.9337 1.0
Rb Rb1 4 0.2013 0.2013 0.2013 1.0
Mn Mn2 4 0.0844 0.4155 0.5845 1.0
Mn Mn3 4 0.1545 0.8455 0.3454 1.0
S S4 12 0.0317 0.2334 0.8744 1.0
O O5 12 0.0007 0.5964 0.6522 1.0
O O6 12 0.0107 0.3092 0.7533 1.0
O O7 12 0.0244 0.4461 0.2116 1.0
O O8 12 0.0822 0.6691 0.2551 1.0
]
|
[0.307,0.307,0.364,0.7,0.364,0.7,0.482,0.482,0.906,0.503,0.364,0.503,0.616,0.616,0.364,0.351,0.503,0.616,0.684,0.633,1.0,0.923,0.451,0.444,0.424,0.416,0.38,0.38,0.283,0.269,0.267,0.266,0.264,0.255,0.247,0.243,0.242,0.241,0.239,0.234]
|
COD
|
2312689
|
Cl16Se4
|
data_[Se16Cl64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.3126]
_cell_length_b [9.7940]
_cell_length_c [14.7610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9694]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SeCl4]
_chemical_formula_sum '[Se16 Cl64]'
_cell_volume [2101.8324]
_cell_formula_units_Z [16]
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
[
Se Se0 8 0.0025 0.2682 0.8905 1.0
Se Se1 8 0.1409 0.0255 0.3183 1.0
Cl Cl2 8 0.0008 0.0121 0.3752 1.0
Cl Cl3 8 0.0012 0.4902 0.8765 1.0
Cl Cl4 8 0.1067 0.2555 0.5648 1.0
Cl Cl5 8 0.1154 0.2566 0.0420 1.0
Cl Cl6 8 0.1293 0.2490 0.3093 1.0
Cl Cl7 8 0.1324 0.2544 0.8156 1.0
Cl Cl8 8 0.2390 0.0121 0.2566 1.0
Cl Cl9 8 0.2411 0.0214 0.4785 1.0
]
|
[0.86,0.657,0.685,0.772,0.917,0.838,0.69,0.368,0.337,0.739,0.479,0.182,0.495,0.34,0.244,0.883,0.436,0.875,0.798,0.801,1.0,0.981,0.947,0.628,0.329,0.233,0.212,0.205,0.174,0.158,0.151,0.143,0.131,0.127,0.126,0.126,0.126,0.117,0.117,0.117]
|
COD
|
2242577
|
Ag2FeO12V3Zn2
|
data_[V12Zn8Fe4Ag8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8025]
_cell_length_b [12.9133]
_cell_length_c [6.8000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V3Zn2Fe(AgO6)2]
_chemical_formula_sum '[V12 Zn8 Fe4 Ag8 O48]'
_cell_volume [969.1003]
_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 0.2296 0.1132 0.1179 1.0
V V1 4 0.0000 0.2936 0.2500 1.0
Zn Zn2 4 0.0000 0.2647 0.7500 1.0
Zn Zn3 8 0.2078 0.1594 0.6196 0.5
Fe Fe4 8 0.2078 0.1594 0.6196 0.5
Ag Ag5 4 0.0000 0.0091 0.2500 1.0
Ag Ag6 4 0.0000 0.5000 0.0000 1.0
O O7 8 0.0368 0.2230 0.4848 1.0
O O8 8 0.1152 0.3758 0.2657 1.0
O O9 8 0.1212 0.3962 0.8338 1.0
O O10 8 0.1607 0.1742 0.8767 1.0
O O11 8 0.1620 0.0077 0.6003 1.0
O O12 8 0.2148 0.1830 0.3254 1.0
]
|
[0.499,0.654,0.644,0.431,0.654,0.802,0.754,0.461,0.812,0.365,0.941,0.796,0.743,0.868,0.622,0.994,0.999,0.956,0.657,0.739,1.0,0.875,0.626,0.605,0.471,0.382,0.382,0.366,0.365,0.362,0.338,0.316,0.21,0.184,0.166,0.157,0.137,0.136,0.124,0.122]
|
COD
|
1560888
|
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 [12.9790]
_cell_length_b [8.7500]
_cell_length_c [8.9240]
_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 [1013.4652]
_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 0.2229 0.8099 1.0
P P1 8 0.1648 0.2633 0.4511 1.0
P P2 4 0.0000 0.1848 0.2449 1.0
P P3 4 0.1722 0.5000 0.0000 1.0
P P4 4 0.2022 0.0000 0.0000 1.0
O O5 8 0.0942 0.2857 0.3124 1.0
O O6 8 0.1132 0.2731 0.5942 1.0
O O7 8 0.1167 0.4186 0.8812 1.0
O O8 8 0.1488 0.0860 0.8832 1.0
O O9 8 0.2192 0.1099 0.4143 1.0
O O10 8 0.2477 0.3873 0.4184 1.0
O O11 4 0.0000 0.0313 0.3127 1.0
O O12 4 0.0000 0.2087 0.0808 1.0
]
|
[0.416,0.476,0.674,0.752,0.582,0.869,0.744,0.713,0.995,0.887,0.57,0.269,0.339,0.485,0.75,0.997,0.579,0.263,0.843,0.974,1.0,0.896,0.893,0.755,0.593,0.579,0.571,0.567,0.555,0.515,0.441,0.433,0.417,0.4,0.391,0.39,0.368,0.347,0.34,0.326]
|
COD
|
2014856
|
Ga3O20P6Rb
|
data_[Rb4Ga12P24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [10.0017]
_cell_length_b [13.0822]
_cell_length_c [12.0710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [RbGa3(P3O10)2]
_chemical_formula_sum '[Rb4 Ga12 P24 O80]'
_cell_volume [1579.4208]
_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 0.0275 0.5000 0.0000 1.0
Ga Ga1 4 0.0000 0.2450 0.7500 1.0
Ga Ga2 4 0.0000 0.2939 0.2500 1.0
Ga Ga3 4 0.1355 0.0000 0.0000 1.0
P P4 8 0.0552 0.2047 0.4883 1.0
P P5 8 0.2306 0.1361 0.3172 1.0
P P6 8 0.2382 0.0647 0.7766 1.0
O O7 8 0.0147 0.2900 0.4118 1.0
O O8 8 0.0339 0.1113 0.0208 1.0
O O9 8 0.0796 0.2418 0.6034 1.0
O O10 8 0.1220 0.3547 0.8007 1.0
O O11 8 0.1292 0.1406 0.7913 1.0
O O12 8 0.1299 0.4008 0.2336 1.0
O O13 8 0.1408 0.1923 0.2400 1.0
O O14 8 0.1900 0.0184 0.3143 1.0
O O15 8 0.1994 0.1642 0.4428 1.0
O O16 8 0.2445 0.4948 0.3857 1.0
]
|
[0.329,0.565,0.886,0.863,0.736,0.415,0.682,0.633,0.433,0.82,0.507,0.345,0.698,0.981,0.938,0.428,0.783,0.812,0.953,0.654,1.0,0.308,0.307,0.286,0.25,0.242,0.241,0.236,0.224,0.222,0.22,0.217,0.206,0.205,0.195,0.188,0.187,0.182,0.173,0.169]
|
COD
|
2013549
|
O7Si2Y2
|
data_[Y4Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8691]
_cell_length_b [8.9600]
_cell_length_c [4.7168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y2Si2O7]
_chemical_formula_sum '[Y4 Si4 O14]'
_cell_volume [284.2429]
_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
[
Y Y0 4 0.0000 0.3062 0.0000 1.0
Si Si1 4 0.2176 0.0000 0.4132 1.0
O O2 8 0.2357 0.1492 0.2226 1.0
O O3 4 0.1206 0.5000 0.2847 1.0
O O4 2 0.0000 0.0000 0.5000 1.0
]
|
[0.461,0.874,0.93,0.628,0.736,0.941,0.528,0.68,0.955,0.971,0.961,0.628,0.867,0.645,0.401,0.996,0.676,0.666,0.715,0.502,1.0,0.881,0.821,0.81,0.611,0.608,0.598,0.565,0.561,0.488,0.439,0.433,0.424,0.418,0.365,0.358,0.346,0.336,0.327,0.316]
|
COD
|
1529319
|
Fe2Ge4LiNaO12
|
data_[Na2Li2Fe4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
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 [10.0333]
_cell_length_b [8.8136]
_cell_length_c [5.5296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaLiFe2(GeO3)4]
_chemical_formula_sum '[Na2 Li2 Fe4 Ge8 O24]'
_cell_volume [462.5613]
_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
[
Li Li0 4 0.0000 0.2921 0.2500 0.5
Na Na1 4 0.0000 0.2921 0.2500 0.5
Fe Fe2 4 0.0000 0.0937 0.7500 1.0
Ge Ge3 8 0.2122 0.4080 0.7619 1.0
O O4 8 0.1009 0.0913 0.1627 1.0
O O5 8 0.1402 0.2265 0.6919 1.0
O O6 8 0.1574 0.4975 0.9670 1.0
]
|
[0.591,0.425,0.307,0.568,0.788,0.56,0.903,0.745,0.692,0.869,0.916,0.642,0.633,0.333,0.832,0.795,0.656,0.937,0.572,0.329,1.0,0.76,0.75,0.657,0.645,0.471,0.435,0.429,0.429,0.403,0.365,0.332,0.325,0.281,0.277,0.272,0.253,0.247,0.237,0.203]
|
COD
|
1560909
|
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 [8.9540]
_cell_length_c [13.0090]
_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 [1015.7281]
_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 0.2229 0.1899 0.0002 1.0
P P1 4 0.0014 0.5022 0.7018 1.0
P P2 4 0.1850 0.7449 0.5010 1.0
P P3 4 0.2625 0.5494 0.1652 1.0
P P4 4 0.2645 0.5490 0.8352 1.0
P P5 4 0.4994 0.5007 0.6724 1.0
O O6 4 0.0313 0.6884 0.9993 1.0
O O7 4 0.0851 0.1209 0.8501 1.0
O O8 4 0.0906 0.1125 0.1461 1.0
O O9 4 0.1000 0.5864 0.2188 1.0
O O10 4 0.1200 0.5858 0.7808 1.0
O O11 4 0.2092 0.5818 0.5046 1.0
O O12 4 0.2716 0.0939 0.6103 1.0
O O13 4 0.2736 0.0976 0.3848 1.0
O O14 4 0.2798 0.6816 0.9099 1.0
O O15 4 0.2909 0.6943 0.0980 1.0
O O16 4 0.3849 0.5821 0.7528 1.0
O O17 4 0.3894 0.5820 0.2478 1.0
O O18 4 0.4173 0.1216 0.1177 1.0
O O19 4 0.4193 0.1166 0.8831 1.0
]
|
[0.268,0.273,0.273,0.567,0.462,0.567,0.52,0.52,0.668,0.668,0.668,0.668,0.477,0.628,0.7,0.906,0.317,0.469,0.649,0.259,1.0,0.876,0.857,0.622,0.604,0.595,0.58,0.561,0.554,0.537,0.487,0.454,0.432,0.392,0.383,0.373,0.37,0.367,0.353,0.353]
|
COD
|
2007667
|
N2O6Sr
|
data_[Sr4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [7.8220]
_cell_length_b [7.8220]
_cell_length_c [7.8220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Sr(NO3)2]
_chemical_formula_sum '[Sr4 N8 O24]'
_cell_volume [478.5788]
_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
[
Sr Sr0 4 0.0000 0.0000 0.0000 1.0
N N1 8 0.1560 0.6560 0.8440 1.0
O O2 24 0.0244 0.7270 0.7838 1.0
]
|
[0.443,0.516,0.752,0.424,0.218,0.906,0.684,0.805,0.792,0.792,0.956,0.581,0.565,0.359,0.894,0.684,0.581,0.641,0.993,0.283,1.0,0.542,0.36,0.342,0.33,0.201,0.167,0.163,0.161,0.16,0.151,0.144,0.133,0.132,0.125,0.122,0.11,0.107,0.096,0.094]
|
COD
|
1550295
|
Ca2Cl2CuO2
|
data_[Ca4Cu2Cl4O4]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8680]
_cell_length_b [3.8680]
_cell_length_c [15.0321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca2Cu(ClO)2]
_chemical_formula_sum '[Ca4 Cu2 Cl4 O4]'
_cell_volume [224.9016]
_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 0.0000 0.0000 0.1043 1.0
Cu Cu1 2 0.0000 0.0000 0.5000 1.0
Cl Cl2 4 0.0000 0.0000 0.3174 1.0
O O3 4 0.0000 0.5000 0.0000 1.0
]
|
[0.54,0.388,0.816,0.818,0.922,0.843,0.671,0.981,0.795,0.324,0.538,0.886,0.687,0.538,0.901,0.899,0.548,-100,-100,-100,1.0,0.82,0.804,0.608,0.316,0.215,0.102,0.06,0.037,0.028,0.025,0.024,0.016,0.012,0.01,0.006,0.002,-100,-100,-100]
|
COD
|
2108569
|
Cd41Ir8
|
data_[Cd123Ir24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.8960]
_cell_length_b [14.8960]
_cell_length_c [16.0338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cd41Ir8]
_chemical_formula_sum '[Cd123 Ir24]'
_cell_volume [3081.1044]
_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
[
Cd Cd0 18 0.0022 0.8164 0.7823 1.0
Cd Cd1 18 0.0088 0.1237 0.6610 1.0
Cd Cd2 18 0.0104 0.3166 0.7671 1.0
Cd Cd3 18 0.0133 0.8470 0.1166 1.0
Cd Cd4 18 0.0202 0.4846 0.6624 1.0
Cd Cd5 18 0.0918 0.5586 0.1692 1.0
Cd Cd6 9 0.0000 0.5000 0.0000 1.0
Cd Cd7 3 0.0000 0.0000 0.0000 1.0
Cd Cd8 3 0.0000 0.0000 0.5000 1.0
Ir Ir9 18 0.0197 0.3111 0.5974 1.0
Ir Ir10 6 0.0000 0.0000 0.1946 1.0
]
|
[0.783,0.608,0.695,0.719,0.781,0.957,0.611,0.736,0.485,0.987,0.581,0.684,0.969,0.725,0.647,0.715,0.944,0.444,0.749,0.66,1.0,0.773,0.432,0.372,0.335,0.264,0.224,0.214,0.208,0.205,0.188,0.185,0.182,0.173,0.171,0.166,0.157,0.146,0.123,0.121]
|
COD
|
2016266
|
CaF6H4IrO2
|
data_[Ca4H16Ir4O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9055]
_cell_length_b [9.5369]
_cell_length_c [11.6295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaH4Ir(OF3)2]
_chemical_formula_sum '[Ca4 H16 Ir4 O8 F24]'
_cell_volume [612.2231]
_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 0.2076 0.6859 0.0469 1.0
Ir Ir1 4 0.1396 0.0393 0.2346 1.0
H H2 4 0.2320 0.0920 0.6550 1.0
H H3 4 0.2810 0.1360 0.5610 1.0
H H4 4 0.3620 0.1720 0.9570 1.0
H H5 4 0.4980 0.1380 0.0630 1.0
O O6 4 0.2077 0.0763 0.5856 1.0
O O7 4 0.4784 0.1991 0.0137 1.0
F F8 4 0.0009 0.1693 0.3194 1.0
F F9 4 0.0223 0.1502 0.0867 1.0
F F10 4 0.1680 0.0569 0.8160 1.0
F F11 4 0.2634 0.5707 0.8840 1.0
F F12 4 0.2799 0.5941 0.6545 1.0
F F13 4 0.4422 0.1440 0.2841 1.0
]
|
[0.276,0.543,0.506,0.544,0.287,0.626,0.655,0.354,0.298,0.557,0.689,0.653,0.516,0.71,0.709,0.539,0.55,0.488,0.198,0.514,1.0,0.987,0.914,0.901,0.844,0.827,0.813,0.76,0.755,0.749,0.739,0.728,0.714,0.705,0.692,0.687,0.687,0.662,0.657,0.64]
|
COD
|
2241797
|
Bi2Ti
|
data_[Ti16Bi32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.7654]
_cell_length_b [10.3155]
_cell_length_c [19.4879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [TiBi2]
_chemical_formula_sum '[Ti16 Bi32]'
_cell_volume [1159.0036]
_cell_formula_units_Z [16]
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
[
Ti Ti0 16 0.0000 0.0000 0.1260 1.0
Bi Bi1 16 0.0000 0.0000 0.4212 1.0
Bi Bi2 16 0.0000 0.1679 0.0000 1.0
]
|
[0.872,0.41,0.758,0.909,0.522,0.853,0.721,0.506,0.61,0.945,0.813,0.584,0.872,0.957,0.506,0.872,0.629,0.41,0.815,0.656,1.0,0.866,0.702,0.411,0.405,0.364,0.36,0.346,0.312,0.298,0.268,0.208,0.197,0.19,0.177,0.173,0.155,0.15,0.146,0.144]
|
COD
|
2219186
|
NiSb7Zr3
|
data_[Zr12Ni4Sb28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.5165]
_cell_length_b [3.9266]
_cell_length_c [14.3968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zr3NiSb7]
_chemical_formula_sum '[Zr12 Ni4 Sb28]'
_cell_volume [990.2161]
_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
[
Zr Zr0 4 0.1076 0.7500 0.4099 1.0
Zr Zr1 4 0.1295 0.7500 0.9707 1.0
Zr Zr2 4 0.1534 0.7500 0.6908 1.0
Ni Ni3 4 0.0632 0.7500 0.1891 1.0
Sb Sb4 4 0.0215 0.2500 0.2977 1.0
Sb Sb5 4 0.0375 0.2500 0.0763 1.0
Sb Sb6 4 0.0712 0.2500 0.5606 1.0
Sb Sb7 4 0.0913 0.2500 0.8250 1.0
Sb Sb8 4 0.2100 0.7500 0.1853 1.0
Sb Sb9 4 0.2283 0.2500 0.3539 1.0
Sb Sb10 4 0.2479 0.2500 0.0215 1.0
]
|
[0.137,0.347,0.275,0.458,0.828,0.399,0.479,0.627,0.858,0.757,0.427,0.49,0.707,0.921,0.34,0.644,0.54,0.523,0.865,0.665,1.0,0.782,0.485,0.346,0.313,0.295,0.238,0.158,0.125,0.125,0.123,0.114,0.114,0.112,0.099,0.098,0.094,0.091,0.089,0.08]
|
COD
|
2016078
|
LiO12Te2V3
|
data_[Li2V6Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2370]
_cell_length_b [7.2005]
_cell_length_c [10.7066]
_cell_angle_alpha [92.8680]
_cell_angle_beta [92.7430]
_cell_angle_gamma [105.5240]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiV3(TeO6)2]
_chemical_formula_sum '[Li2 V6 Te4 O24]'
_cell_volume [461.7685]
_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
[
Li Li0 2 0.2100 0.2067 0.8973 1.0
V V1 2 0.3383 0.7965 0.2489 1.0
V V2 2 0.3789 0.8066 0.5830 1.0
V V3 2 0.3844 0.7764 0.9194 1.0
Te Te4 2 0.1318 0.1835 0.2117 1.0
Te Te5 2 0.1739 0.2152 0.5970 1.0
O O6 2 0.0930 0.9125 0.2115 1.0
O O7 2 0.1411 0.8792 0.8858 1.0
O O8 2 0.1459 0.9449 0.5944 1.0
O O9 2 0.1759 0.5856 0.2439 1.0
O O10 2 0.2025 0.6018 0.5753 1.0
O O11 2 0.2638 0.5515 0.9090 1.0
O O12 2 0.3000 0.2305 0.0707 1.0
O O13 2 0.3658 0.2691 0.4643 1.0
O O14 2 0.3782 0.8847 0.4071 1.0
O O15 2 0.3794 0.2694 0.7386 1.0
O O16 2 0.4209 0.8507 0.0794 1.0
O O17 2 0.4718 0.8450 0.7454 1.0
]
|
[0.286,0.315,0.566,0.433,0.594,0.553,0.57,0.323,0.608,0.376,0.649,0.624,0.396,0.578,0.751,0.617,0.358,0.687,0.333,0.862,1.0,0.969,0.84,0.833,0.792,0.766,0.711,0.662,0.576,0.553,0.543,0.507,0.5,0.462,0.454,0.448,0.43,0.427,0.419,0.408]
|
COD
|
2013631
|
CsHO7Si3
|
data_[Cs4Si12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.9163]
_cell_length_b [10.3400]
_cell_length_c [14.1360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsSi3O7]
_chemical_formula_sum '[Cs4 Si12 O28]'
_cell_volume [718.5971]
_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 0.0309 0.9152 0.7529 1.0
Si Si1 4 0.0180 0.0829 0.4910 1.0
Si Si2 4 0.0210 0.3512 0.3928 1.0
Si Si3 4 0.1072 0.7946 0.4437 1.0
O O4 4 0.0232 0.7370 0.3430 1.0
O O5 4 0.0544 0.1965 0.4144 1.0
O O6 4 0.0859 0.2495 0.9698 1.0
O O7 4 0.0981 0.3841 0.2884 1.0
O O8 4 0.1026 0.9519 0.4383 1.0
O O9 4 0.2077 0.1101 0.5820 1.0
O O10 4 0.2093 0.4249 0.4716 1.0
]
|
[0.291,0.406,0.284,0.277,0.59,0.311,0.663,0.311,0.28,0.424,0.513,0.513,0.461,0.461,0.296,0.722,0.407,0.442,0.34,0.8,1.0,0.895,0.72,0.683,0.538,0.476,0.475,0.471,0.464,0.45,0.417,0.412,0.4,0.383,0.33,0.281,0.281,0.28,0.27,0.259]
|
COD
|
2242482
|
Cs2F6Re
|
data_[Cs2Re1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.2680]
_cell_length_b [6.2680]
_cell_length_c [4.9310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs2ReF6]
_chemical_formula_sum '[Cs2 Re1 F6]'
_cell_volume [167.7736]
_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
[
Cs Cs0 2 0.3333 0.6667 0.3003 1.0
Re Re1 1 0.0000 0.0000 0.0000 1.0
F F2 6 0.1514 0.3027 0.7835 1.0
]
|
[0.65,0.316,0.42,0.897,0.654,0.533,0.975,0.901,0.56,0.719,0.881,0.56,0.901,0.769,0.849,0.792,0.719,0.181,0.366,0.881,1.0,0.847,0.723,0.702,0.588,0.581,0.529,0.512,0.481,0.479,0.448,0.35,0.323,0.236,0.221,0.187,0.087,0.077,0.073,0.062]
|
COD
|
2013203
|
Br6Cd2H16O8Sr
|
data_[Sr2Cd4H32Br12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [4.0827]
_cell_length_b [25.2470]
_cell_length_c [8.7640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [SrCd2H16(Br3O4)2]
_chemical_formula_sum '[Sr2 Cd4 H32 Br12 O16]'
_cell_volume [903.3574]
_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 0.0000 0.5000 0.6658 1.0
Cd Cd1 4 0.0427 0.1933 0.8629 1.0
H H2 4 0.0052 0.4724 0.0247 1.0
H H3 4 0.0671 0.9333 0.1338 1.0
H H4 4 0.0699 0.4099 0.4001 1.0
H H5 4 0.1059 0.9146 0.2899 1.0
H H6 4 0.1127 0.8228 0.3452 1.0
H H7 4 0.1156 0.9813 0.6064 1.0
H H8 4 0.1962 0.1758 0.4362 1.0
H H9 4 0.2265 0.5846 0.4905 1.0
Br Br10 4 0.0106 0.0874 0.8376 1.0
Br Br11 4 0.0291 0.3076 0.9162 1.0
Br Br12 4 0.0489 0.2887 0.3392 1.0
O O13 4 0.0021 0.9390 0.2322 1.0
O O14 4 0.0054 0.5845 0.4970 1.0
O O15 4 0.0404 0.1538 0.3864 1.0
O O16 2 0.0000 0.0000 0.5358 1.0
O O17 2 0.0000 0.5000 0.9592 1.0
]
|
[0.225,0.136,0.513,0.513,0.156,0.767,0.798,0.292,0.493,0.119,0.292,0.275,0.457,0.162,0.349,0.519,0.332,0.839,0.839,0.523,1.0,0.719,0.384,0.376,0.36,0.195,0.192,0.18,0.174,0.172,0.172,0.171,0.148,0.145,0.133,0.125,0.12,0.107,0.106,0.098]
|
COD
|
2221661
|
Ga2H4KNiO14P3
|
data_[K4Ga8Ni4P12H16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
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/c]
_cell_length_a [13.2095]
_cell_length_b [10.1733]
_cell_length_c [8.8130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KGa2NiP3(H2O7)2]
_chemical_formula_sum '[K4 Ga8 Ni4 P12 H16 O56]'
_cell_volume [1128.3893]
_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 0.0000 0.3649 0.7500 1.0
Ga Ga1 8 0.1725 0.0756 0.0692 1.0
Ni Ni2 4 0.0000 0.2738 0.2500 1.0
P P3 8 0.2087 0.3736 0.1794 1.0
P P4 4 0.0000 0.0012 0.2500 1.0
H H5 8 0.1350 0.2360 0.5470 1.0
H H6 8 0.1360 0.3610 0.4810 1.0
O O7 8 0.0585 0.0911 0.8850 1.0
O O8 8 0.0731 0.0989 0.1989 1.0
O O9 8 0.0975 0.3979 0.1880 1.0
O O10 8 0.0983 0.2951 0.4861 1.0
O O11 8 0.2065 0.0886 0.6620 1.0
O O12 8 0.2229 0.4562 0.0416 1.0
O O13 8 0.2368 0.2286 0.1596 1.0
]
|
[0.61,0.31,0.794,0.972,0.614,0.427,0.894,0.537,0.963,0.676,0.9,0.59,0.957,0.993,0.639,0.738,0.613,0.301,0.883,0.36,1.0,0.827,0.527,0.506,0.5,0.467,0.462,0.457,0.454,0.442,0.435,0.425,0.424,0.422,0.414,0.41,0.41,0.394,0.369,0.352]
|
COD
|
2103646
|
Cl4Cs2Hg
|
data_[Cs16Hg8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7105]
_cell_length_b [7.4691]
_cell_length_c [26.8992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2HgCl4]
_chemical_formula_sum '[Cs16 Hg8 Cl32]'
_cell_volume [1950.9236]
_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
[
Cs Cs0 4 0.0092 0.7435 0.8439 1.0
Cs Cs1 4 0.1220 0.2289 0.9399 1.0
Cs Cs2 4 0.3826 0.7452 0.7103 1.0
Cs Cs3 4 0.4844 0.2157 0.5878 1.0
Hg Hg4 4 0.2057 0.2317 0.7857 1.0
Hg Hg5 4 0.2835 0.7198 0.5395 1.0
Cl Cl6 4 0.0355 0.6572 0.7165 1.0
Cl Cl7 4 0.1739 0.0713 0.0604 1.0
Cl Cl8 4 0.1747 0.6977 0.9596 1.0
Cl Cl9 4 0.1961 0.5761 0.1061 1.0
Cl Cl10 4 0.3024 0.0123 0.3306 1.0
Cl Cl11 4 0.3200 0.5218 0.3313 1.0
Cl Cl12 4 0.3286 0.2484 0.7043 1.0
Cl Cl13 4 0.4686 0.2326 0.9568 1.0
]
|
[0.411,0.243,0.772,0.381,0.772,0.421,0.569,0.73,0.695,0.548,0.84,0.421,0.346,0.503,0.428,0.73,0.428,0.405,0.461,0.385,1.0,0.987,0.906,0.851,0.779,0.757,0.753,0.721,0.709,0.673,0.665,0.653,0.652,0.65,0.648,0.645,0.637,0.635,0.626,0.625]
|
COD
|
1529484
|
F6InKRb2
|
data_[K2Rb4In2F12]
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
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3958]
_cell_length_b [6.4164]
_cell_length_c [11.0827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KRb2InF6]
_chemical_formula_sum '[K2 Rb4 In2 F12]'
_cell_volume [371.9555]
_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 0.2535 0.0259 0.7535 1.0
K K1 2 0.5000 0.0000 0.5000 1.0
In In2 2 0.0000 0.0000 0.0000 1.0
F F3 4 0.1460 0.2310 0.4630 1.0
F F4 4 0.2250 0.6810 0.4660 1.0
F F5 4 0.2880 0.0130 0.2270 1.0
]
|
[0.442,0.442,0.309,0.31,0.309,0.309,0.547,0.548,0.547,0.638,0.638,0.639,0.547,0.64,0.546,0.548,0.546,0.722,0.722,0.723,1.0,0.977,0.839,0.831,0.808,0.806,0.745,0.7,0.679,0.657,0.652,0.65,0.638,0.626,0.623,0.604,0.567,0.529,0.511,0.51]
|
COD
|
2104772
|
Bi2Ga4O9
|
data_[Ga16Bi8O36]
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 [Pnma]
_cell_length_a [8.1550]
_cell_length_b [11.4900]
_cell_length_c [6.9660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ga4Bi2O9]
_chemical_formula_sum '[Ga16 Bi8 O36]'
_cell_volume [652.7208]
_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
[
Ga Ga0 8 0.0082 0.1251 0.9756 1.0
Ga Ga1 4 0.1590 0.7500 0.6413 1.0
Ga Ga2 4 0.2020 0.2500 0.6225 1.0
Bi Bi3 8 0.1675 0.0224 0.3689 1.0
O O4 8 0.0740 0.5110 0.8350 1.0
O O5 8 0.1920 0.6140 0.1720 1.0
O O6 8 0.2170 0.1210 0.1020 1.0
O O7 4 0.0520 0.2500 0.4310 1.0
O O8 4 0.0800 0.2500 0.8410 1.0
O O9 4 0.1230 0.7500 0.8970 1.0
]
|
[0.692,0.355,0.767,0.394,0.583,0.685,0.639,0.331,0.546,0.958,0.613,0.724,0.748,0.818,0.957,0.783,0.448,0.53,0.697,0.946,1.0,0.88,0.873,0.798,0.791,0.725,0.524,0.443,0.42,0.408,0.395,0.385,0.333,0.318,0.298,0.287,0.279,0.266,0.244,0.243]
|
COD
|
2217766
|
AsCuS
|
data_[Cu4As4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3470]
_cell_length_b [3.7533]
_cell_length_c [5.4530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuAsS]
_chemical_formula_sum '[Cu4 As4 S4]'
_cell_volume [232.2362]
_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 0.1745 0.2500 0.0626 1.0
As As1 4 0.0137 0.2500 0.3518 1.0
S S2 4 0.1658 0.7500 0.8196 1.0
]
|
[0.894,0.731,0.365,0.601,0.851,0.583,0.366,0.442,0.513,0.768,0.2,0.789,0.35,0.79,0.979,0.898,0.97,0.94,0.319,0.534,1.0,0.482,0.451,0.444,0.397,0.373,0.356,0.335,0.334,0.331,0.328,0.319,0.311,0.288,0.282,0.265,0.256,0.256,0.245,0.237]
|
COD
|
2229829
|
Cu2S4SiZn
|
data_[Zn2Cu4Si2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.4374]
_cell_length_b [6.4001]
_cell_length_c [6.1394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [ZnCu2SiS4]
_chemical_formula_sum '[Zn2 Cu4 Si2 S8]'
_cell_volume [292.2361]
_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
[
Zn Zn0 2 0.0000 0.3475 0.8412 1.0
Cu Cu1 4 0.2474 0.1743 0.3372 1.0
Si Si2 2 0.0000 0.6743 0.3451 1.0
S S3 4 0.2373 0.8276 0.4589 1.0
S S4 2 0.0000 0.3611 0.4632 1.0
S S5 2 0.0000 0.6784 0.9961 1.0
]
|
[0.58,0.669,0.266,0.548,0.514,0.548,0.514,0.31,0.731,0.359,0.646,0.731,0.646,0.88,0.777,0.777,0.88,0.8,0.384,0.774,1.0,0.955,0.882,0.669,0.659,0.658,0.634,0.468,0.455,0.445,0.439,0.42,0.412,0.382,0.379,0.375,0.374,0.302,0.3,0.297]
|
COD
|
2022820
|
C4K6O12Zn
|
data_[K24Zn4C16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1850]
_cell_length_b [18.1117]
_cell_length_c [10.5206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K6Zn(CO3)4]
_chemical_formula_sum '[K24 Zn4 C16 O48]'
_cell_volume [1366.4025]
_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 0.1152 0.7054 0.0978 1.0
K K1 8 0.1578 0.0940 0.9255 1.0
K K2 4 0.0000 0.0697 0.2500 1.0
K K3 4 0.0000 0.4596 0.7500 1.0
Zn Zn4 4 0.0000 0.3343 0.2500 1.0
C C5 8 0.1656 0.2122 0.1462 1.0
C C6 8 0.2048 0.4323 0.4310 1.0
O O7 8 0.0052 0.2045 0.0893 1.0
O O8 8 0.0538 0.3931 0.4037 1.0
O O9 8 0.1994 0.0457 0.6595 1.0
O O10 8 0.2160 0.2766 0.1958 1.0
O O11 8 0.2198 0.3416 0.8409 1.0
O O12 8 0.2467 0.4472 0.5471 1.0
]
|
[0.531,0.58,0.759,0.482,0.68,0.877,0.953,0.473,0.712,0.67,0.519,0.942,0.343,0.603,0.312,0.633,0.643,0.638,0.528,0.926,1.0,0.459,0.406,0.403,0.397,0.371,0.328,0.297,0.287,0.274,0.265,0.263,0.236,0.23,0.225,0.224,0.213,0.204,0.202,0.184]
|
COD
|
2020126
|
Bi2Li3Tb
|
data_[Li3Tb1Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.6165]
_cell_length_b [4.6165]
_cell_length_c [7.3087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li3TbBi2]
_chemical_formula_sum '[Li3 Tb1 Bi2]'
_cell_volume [134.8952]
_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 0.3333 0.6667 0.6470 1.0
Li Li1 1 0.0000 0.0000 0.5000 1.0
Tb Tb2 1 0.0000 0.0000 0.0000 1.0
Bi Bi3 2 0.3333 0.6667 0.2449 1.0
]
|
[0.282,0.433,0.554,0.483,0.523,0.723,0.664,0.785,0.369,0.819,0.93,0.697,0.758,0.369,0.579,0.906,0.992,0.744,0.579,0.92,1.0,0.994,0.851,0.836,0.651,0.646,0.625,0.595,0.562,0.499,0.496,0.495,0.444,0.403,0.402,0.365,0.345,0.31,0.284,0.277]
|
COD
|
2242481
|
F6Rb2Re
|
data_[Rb2Re1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Re 1.9000 1.3500 0.7125
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9926]
_cell_length_b [5.9926]
_cell_length_c [4.7177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb2ReF6]
_chemical_formula_sum '[Rb2 Re1 F6]'
_cell_volume [146.7207]
_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
[
Rb Rb0 2 0.3333 0.6667 0.2971 1.0
Re Re1 1 0.0000 0.0000 0.0000 1.0
F F2 6 0.1575 0.3151 0.7769 1.0
]
|
[0.683,0.331,0.948,0.44,0.688,0.559,0.952,0.588,0.756,0.93,0.834,0.588,0.896,0.809,0.952,0.19,0.19,0.514,0.756,0.559,1.0,0.77,0.616,0.563,0.497,0.441,0.404,0.382,0.379,0.289,0.24,0.227,0.219,0.2,0.18,0.168,0.11,0.087,0.083,0.083]
|
COD
|
4326805
|
C12O6Sc
|
data_[Sc16C192O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.7421]
_cell_length_b [20.7396]
_cell_length_c [34.3494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Sc(C2O)6]
_chemical_formula_sum '[Sc16 C192 O96]'
_cell_volume [6227.8317]
_cell_formula_units_Z [16]
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 16 0.0000 0.0000 0.2607 1.0
C C1 32 0.0147 0.1052 0.1530 1.0
C C2 32 0.0223 0.1949 0.0588 1.0
C C3 32 0.0374 0.1406 0.8795 1.0
C C4 32 0.0815 0.1562 0.0943 1.0
C C5 32 0.1079 0.2155 0.7498 1.0
C C6 16 0.0000 0.0647 0.5000 1.0
C C7 16 0.0000 0.1390 0.5000 1.0
O O8 32 0.1125 0.2095 0.9453 1.0
O O9 32 0.1187 0.2098 0.0327 1.0
O O10 32 0.1199 0.1671 0.5106 1.0
]
|
[0.222,0.23,0.451,0.467,0.287,0.265,0.472,0.659,0.78,0.61,0.543,0.514,0.474,0.743,0.764,0.479,0.371,0.771,0.977,0.188,1.0,0.797,0.734,0.511,0.273,0.261,0.23,0.223,0.203,0.182,0.179,0.175,0.171,0.169,0.169,0.167,0.158,0.152,0.15,0.144]
|
COD
|
2019997
|
Gd4O9Si2Te
|
data_[Gd16Si8Te4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4953]
_cell_length_b [10.8683]
_cell_length_c [6.8075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Gd4Si2TeO9]
_chemical_formula_sum '[Gd16 Si8 Te4 O36]'
_cell_volume [924.4767]
_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 8 0.1925 0.5494 0.7685 1.0
Gd Gd1 4 0.0657 0.7500 0.4563 1.0
Gd Gd2 4 0.0970 0.2500 0.0188 1.0
Si Si3 8 0.0638 0.0021 0.2481 1.0
Te Te4 4 0.2397 0.2500 0.6200 1.0
O O5 8 0.0107 0.6258 0.7384 1.0
O O6 8 0.0111 0.1168 0.7898 1.0
O O7 8 0.1387 0.5303 0.4367 1.0
O O8 8 0.1505 0.0396 0.0763 1.0
O O9 4 0.2188 0.7500 0.6409 1.0
]
|
[0.241,0.366,0.976,0.604,0.68,0.458,0.559,0.317,0.524,0.659,0.284,0.97,0.738,0.531,0.378,0.788,0.667,0.474,0.8,0.667,1.0,0.947,0.651,0.581,0.566,0.504,0.501,0.459,0.387,0.384,0.381,0.353,0.338,0.326,0.301,0.28,0.274,0.252,0.245,0.237]
|
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