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
|
2008877
|
C4CdN4S4Zn
|
data_[Zn2Cd2C8S8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.1350]
_cell_length_b [11.1350]
_cell_length_c [4.3760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [ZnCdC4(SN)4]
_chemical_formula_sum '[Zn2 Cd2 C8 S8 N8]'
_cell_volume [542.5725]
_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 0.5000 0.2500 1.0
Cd Cd1 2 0.0000 0.0000 0.0000 1.0
C C2 8 0.0783 0.7266 0.8823 1.0
S S3 8 0.1245 0.8472 0.6971 1.0
N N4 8 0.0480 0.6404 0.0064 1.0
]
|
[0.458,0.742,0.715,0.251,0.4,0.435,0.836,0.799,0.621,0.528,0.836,0.494,0.768,0.665,0.242,0.177,0.794,0.968,0.706,0.661,1.0,0.703,0.626,0.615,0.611,0.581,0.567,0.534,0.529,0.484,0.482,0.369,0.363,0.304,0.293,0.289,0.289,0.261,0.256,0.222]
|
COD
|
2241300
|
FeH4N2O4P
|
data_[Fe4P4H16N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [Pccn]
_cell_length_a [6.3114]
_cell_length_b [7.6680]
_cell_length_c [8.6485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [FePH4(NO2)2]
_chemical_formula_sum '[Fe4 P4 H16 N8 O16]'
_cell_volume [418.5512]
_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
[
Fe Fe0 4 0.0000 0.0000 0.0000 1.0
P P1 4 0.2500 0.7500 0.2413 1.0
H H2 8 0.1360 0.1390 0.5120 1.0
H H3 8 0.1940 0.1320 0.6690 1.0
N N4 8 0.2344 0.1556 0.5781 1.0
O O5 8 0.0604 0.6990 0.6398 1.0
O O6 8 0.1898 0.5927 0.3402 1.0
]
|
[0.649,0.346,0.632,0.391,0.232,0.722,0.553,0.865,0.671,0.41,0.8,0.774,0.615,0.752,0.901,0.306,0.455,0.826,0.623,0.703,1.0,0.963,0.938,0.867,0.83,0.701,0.662,0.658,0.648,0.618,0.605,0.578,0.507,0.506,0.467,0.456,0.386,0.369,0.368,0.354]
|
COD
|
2016416
|
H4LiN3O6
|
data_[Li4H16N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5740]
_cell_length_b [7.6790]
_cell_length_c [6.3210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiH4(NO2)3]
_chemical_formula_sum '[Li4 H16 N12 O24]'
_cell_volume [556.0320]
_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 0.0000 0.4303 0.7500 1.0
H H1 8 0.1093 0.3140 0.2300 1.0
H H2 8 0.1750 0.4430 0.2030 1.0
N N3 8 0.0954 0.0627 0.7629 1.0
N N4 4 0.0000 0.0305 0.2500 1.0
O O5 8 0.1027 0.4094 0.1806 1.0
O O6 8 0.1036 0.2219 0.7560 1.0
O O7 8 0.1764 0.0360 0.2782 1.0
]
|
[0.311,0.877,0.719,0.39,0.311,0.905,0.642,0.289,0.823,0.679,0.411,0.664,0.347,0.8,0.524,0.946,0.36,0.497,0.642,0.29,1.0,0.277,0.269,0.195,0.188,0.151,0.106,0.102,0.096,0.095,0.083,0.071,0.062,0.056,0.052,0.051,0.04,0.04,0.036,0.035]
|
COD
|
2107293
|
CsF7Y2
|
data_[Cs8Y16F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [13.6028]
_cell_length_b [12.3072]
_cell_length_c [7.8426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [CsY2F7]
_chemical_formula_sum '[Cs8 Y16 F56]'
_cell_volume [1312.9483]
_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 0.0812 0.5784 0.7301 1.0
Y Y1 8 0.1595 0.2365 0.5242 1.0
Y Y2 4 0.0679 0.7500 0.2500 1.0
Y Y3 4 0.2500 0.0000 0.2491 1.0
F F4 8 0.0025 0.7380 0.9896 1.0
F F5 8 0.0839 0.1533 0.7611 1.0
F F6 8 0.1083 0.5812 0.3253 1.0
F F7 8 0.1408 0.1806 0.2458 0.5
F F8 8 0.1461 0.0764 0.4286 0.5
F F9 8 0.1726 0.0449 0.4919 0.5
F F10 8 0.1881 0.1177 0.0814 0.5
F F11 8 0.1944 0.6926 0.0910 1.0
F F12 8 0.2192 0.0828 0.9943 0.5
F F13 4 0.2427 0.7500 0.7500 1.0
]
|
[0.819,0.49,0.505,0.67,0.282,0.422,0.472,0.823,0.35,0.521,0.302,0.216,0.388,0.953,0.145,0.578,0.743,0.578,0.46,0.605,1.0,0.606,0.449,0.439,0.321,0.314,0.308,0.295,0.294,0.289,0.283,0.278,0.249,0.224,0.215,0.213,0.189,0.178,0.171,0.168]
|
COD
|
2241873
|
H2O14Sr5Te4
|
data_[Sr10Te8O28]
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 [C2]
_cell_length_a [16.0785]
_cell_length_b [5.7927]
_cell_length_c [8.9262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Sr5(Te2O7)2]
_chemical_formula_sum '[Sr10 Te8 O28]'
_cell_volume [792.7061]
_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 4 0.1691 0.0360 0.4988 1.0
Sr Sr1 4 0.2260 0.5613 0.8553 1.0
Sr Sr2 2 0.0000 0.5471 0.5000 1.0
Te Te3 4 0.0501 0.0246 0.8220 1.0
Te Te4 4 0.1082 0.5251 0.1646 1.0
O O5 4 0.0218 0.2152 0.3350 1.0
O O6 4 0.0964 0.7088 0.3320 1.0
O O7 4 0.0998 0.8443 0.6950 1.0
O O8 4 0.1423 0.2229 0.9131 1.0
O O9 4 0.1651 0.7327 0.0690 1.0
O O10 4 0.1881 0.4343 0.5881 1.0
O O11 4 0.2040 0.3491 0.2785 1.0
]
|
[0.633,0.573,0.546,0.658,0.368,0.501,0.258,0.35,0.258,0.638,0.561,0.81,0.802,0.817,0.867,0.743,0.882,0.527,0.527,0.731,1.0,0.99,0.986,0.98,0.816,0.809,0.724,0.716,0.715,0.612,0.605,0.605,0.603,0.6,0.596,0.557,0.557,0.46,0.448,0.444]
|
COD
|
4326806
|
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 [8.7346]
_cell_length_b [20.7331]
_cell_length_c [34.3527]
_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 [6221.1323]
_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 0.0163 0.1054 0.1532 1.0
C C2 32 0.0213 0.1953 0.0583 1.0
C C3 32 0.0387 0.1403 0.8800 1.0
C C4 32 0.0836 0.1563 0.0943 1.0
C C5 32 0.1091 0.2153 0.7497 1.0
C C6 16 0.0000 0.0642 0.5000 1.0
C C7 16 0.0000 0.1386 0.5000 1.0
O O8 32 0.1131 0.2096 0.9453 1.0
O O9 32 0.1195 0.1669 0.5104 1.0
O O10 32 0.1202 0.2100 0.0329 1.0
]
|
[0.222,0.23,0.451,0.467,0.287,0.265,0.472,0.659,0.781,0.61,0.764,0.543,0.514,0.743,0.479,0.474,0.372,0.188,0.771,0.977,1.0,0.832,0.722,0.506,0.283,0.257,0.23,0.218,0.193,0.181,0.178,0.177,0.177,0.17,0.169,0.163,0.158,0.152,0.149,0.141]
|
COD
|
1564220
|
BaBr2F8
|
data_[Ba4Br8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.5823]
_cell_length_b [9.5823]
_cell_length_c [8.0380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ba(BrF4)2]
_chemical_formula_sum '[Ba4 Br8 F32]'
_cell_volume [738.0530]
_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 2 0.0000 0.0000 0.0000 1.0
Ba Ba1 2 0.0000 0.5000 0.7500 1.0
Br Br2 8 0.1574 0.7758 0.3675 1.0
F F3 8 0.0143 0.1764 0.2758 1.0
F F4 8 0.0587 0.2252 0.7440 1.0
F F5 8 0.0864 0.6192 0.4666 1.0
F F6 8 0.1574 0.7565 0.9556 1.0
]
|
[0.535,0.327,0.836,0.334,0.828,0.998,0.588,0.598,0.512,0.535,0.664,0.836,0.836,0.949,0.261,0.542,0.542,0.578,0.578,0.828,1.0,0.993,0.976,0.881,0.867,0.85,0.725,0.701,0.701,0.7,0.652,0.613,0.606,0.538,0.521,0.515,0.501,0.477,0.415,0.411]
|
COD
|
2200819
|
H2KLiO5W
|
data_[K8Li8H16W8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.7670]
_cell_length_b [12.8760]
_cell_length_c [10.6710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KLiH2WO5]
_chemical_formula_sum '[K8 Li8 H16 W8 O40]'
_cell_volume [1067.1842]
_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 8 0.1933 0.1318 0.1969 1.0
Li Li1 8 0.0162 0.1775 0.9315 1.0
H H2 8 0.1640 0.5345 0.4470 1.0
H H3 8 0.2340 0.6370 0.4740 1.0
W W4 8 0.0621 0.6248 0.8690 1.0
O O5 8 0.0312 0.0056 0.6694 1.0
O O6 8 0.0663 0.1933 0.5193 1.0
O O7 8 0.0782 0.7027 0.7332 1.0
O O8 8 0.1350 0.6037 0.4492 1.0
O O9 8 0.2292 0.1022 0.9332 1.0
]
|
[0.308,0.635,0.495,0.613,0.38,0.854,0.519,0.416,0.381,0.357,0.282,0.632,0.272,0.442,0.839,0.54,0.184,0.759,0.618,0.873,1.0,0.811,0.745,0.715,0.705,0.67,0.66,0.646,0.639,0.633,0.63,0.621,0.621,0.612,0.606,0.594,0.593,0.592,0.581,0.581]
|
COD
|
2108546
|
F7H8N2Ta
|
data_[Ta2H10N4F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.8613]
_cell_length_b [5.8613]
_cell_length_c [10.5817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TaH5N2F7]
_chemical_formula_sum '[Ta2 H10 N4 F14]'
_cell_volume [363.5326]
_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
[
Ta Ta0 2 0.0000 0.5000 0.7397 1.0
H H1 8 0.0000 0.0978 0.4615 1.0
H H2 2 0.0000 0.5000 0.0643 1.0
N N3 2 0.0000 0.0000 0.5000 1.0
N N4 2 0.0000 0.5000 0.1342 1.0
F F5 16 0.0736 0.3159 0.8868 0.25
F F6 8 0.2289 0.2711 0.6998 1.0
F F7 2 0.0000 0.5000 0.5509 1.0
]
|
[0.485,0.238,0.186,0.192,0.705,0.303,0.523,0.626,0.506,0.376,0.62,0.637,0.474,0.546,0.392,0.477,0.328,0.339,0.581,0.63,1.0,0.893,0.831,0.809,0.621,0.553,0.547,0.488,0.471,0.437,0.437,0.406,0.403,0.402,0.392,0.39,0.388,0.387,0.374,0.362]
|
COD
|
2243892
|
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 [8.4260]
_cell_length_b [8.4260]
_cell_length_c [30.1970]
_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 [1856.6812]
_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 0.0984 0.3999 0.6060 1.0
Li Li1 6 0.0000 0.0000 0.1798 1.0
H H2 18 0.0093 0.6527 0.5628 1.0
H H3 18 0.0170 0.2100 0.3738 1.0
H H4 18 0.0367 0.4433 0.8436 1.0
H H5 18 0.0977 0.3843 0.8136 1.0
S S6 6 0.0000 0.0000 0.0410 1.0
S S7 6 0.0000 0.0000 0.2903 1.0
O O8 18 0.0293 0.1774 0.3071 1.0
O O9 18 0.0306 0.2389 0.3983 1.0
O O10 18 0.0489 0.2364 0.1568 1.0
O O11 18 0.1863 0.0582 0.5574 1.0
O O12 6 0.0000 0.0000 0.2423 1.0
O O13 6 0.0000 0.0000 0.4921 1.0
]
|
[0.633,0.43,0.883,0.813,0.814,0.699,0.725,0.843,0.674,0.362,0.453,0.464,0.423,0.739,0.946,0.662,0.799,0.922,0.949,0.904,1.0,0.959,0.797,0.787,0.511,0.491,0.463,0.436,0.433,0.306,0.285,0.273,0.201,0.199,0.185,0.166,0.159,0.159,0.108,0.103]
|
COD
|
2300449
|
CaF2
|
data_[Ca4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4632]
_cell_length_b [5.4632]
_cell_length_c [5.4632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaF2]
_chemical_formula_sum '[Ca4 F8]'
_cell_volume [163.0585]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1.0
F F1 8 0.2500 0.2500 0.2500 1.0
]
|
[0.763,0.843,0.314,0.65,0.65,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.466,0.284,0.007,0.001,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2300713
|
C4CoSc3
|
data_[Sc6Co2C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.3830]
_cell_length_b [4.3700]
_cell_length_c [11.9820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc3CoC4]
_chemical_formula_sum '[Sc6 Co2 C8]'
_cell_volume [177.1384]
_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
[
Sc Sc0 4 0.0000 0.0000 0.3119 1.0
Sc Sc1 2 0.0000 0.5000 0.5000 1.0
Co Co2 2 0.0000 0.5000 0.0000 1.0
C C3 8 0.0000 0.1663 0.1249 1.0
]
|
[0.628,0.639,0.49,0.869,0.995,0.673,0.688,0.85,0.331,0.642,0.7,0.337,0.869,0.814,0.795,0.709,0.386,0.408,-100,-100,1.0,0.829,0.73,0.455,0.354,0.12,0.115,0.092,0.071,0.07,0.045,0.041,0.036,0.031,0.025,0.018,0.009,0.001,-100,-100]
|
COD
|
2011298
|
B4Ga3HO14Sr3
|
data_[Sr6Ga6B8H2O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9084]
_cell_length_b [13.6795]
_cell_length_c [9.0482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr3Ga3B4HO14]
_chemical_formula_sum '[Sr6 Ga6 B8 H2 O28]'
_cell_volume [585.6837]
_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 4 0.3853 0.0515 0.2957 1.0
Sr Sr1 2 0.4739 0.7500 0.3754 1.0
Ga Ga2 4 0.1620 0.1281 0.8697 1.0
Ga Ga3 2 0.0778 0.7500 0.6909 1.0
B B4 4 0.0043 0.1026 0.5646 1.0
B B5 4 0.2546 0.6213 0.9664 1.0
H H6 4 0.4850 0.2350 0.2250 0.5
O O7 4 0.0533 0.6512 0.8413 1.0
O O8 4 0.1115 0.1531 0.4602 1.0
O O9 4 0.1825 0.5944 0.0994 1.0
O O10 4 0.2001 0.0637 0.6957 1.0
O O11 4 0.2757 0.5923 0.4494 1.0
O O12 4 0.4647 0.1150 0.0366 1.0
O O13 2 0.1280 0.2500 0.7873 1.0
O O14 2 0.4615 0.7500 0.6904 1.0
]
|
[0.429,0.302,0.512,0.38,0.723,0.751,0.456,0.711,0.722,0.429,0.846,0.363,0.358,0.622,0.945,0.83,0.842,0.961,0.522,0.919,1.0,0.567,0.526,0.52,0.487,0.486,0.467,0.45,0.418,0.418,0.414,0.412,0.405,0.404,0.404,0.393,0.38,0.362,0.359,0.344]
|
COD
|
2012854
|
KMo5O13
|
data_[K4Mo20O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.6027]
_cell_length_b [8.9552]
_cell_length_c [16.8440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KMo5O13]
_chemical_formula_sum '[K4 Mo20 O52]'
_cell_volume [995.9604]
_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 0.1278 0.7500 1.0
Mo Mo1 8 0.0000 0.2316 0.1383 1.0
Mo Mo2 8 0.0000 0.3857 0.5773 1.0
Mo Mo3 4 0.0000 0.0000 0.0000 1.0
O O4 16 0.2035 0.2732 0.6322 1.0
O O5 8 0.0000 0.0147 0.1131 1.0
O O6 8 0.0000 0.2256 0.0093 1.0
O O7 8 0.0000 0.4465 0.1499 1.0
O O8 8 0.1890 0.5000 0.0000 1.0
O O9 4 0.0000 0.1878 0.2500 1.0
]
|
[0.374,0.787,0.887,0.962,0.885,0.445,0.416,0.424,0.477,0.627,0.894,0.992,0.738,0.571,0.729,0.117,0.847,0.647,0.666,0.69,1.0,0.88,0.676,0.542,0.427,0.362,0.341,0.322,0.316,0.312,0.276,0.274,0.254,0.23,0.218,0.216,0.198,0.18,0.177,0.171]
|
COD
|
1562973
|
K3NaO9Os2
|
data_[K6Na2Os4O18]
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
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9998]
_cell_length_b [5.9998]
_cell_length_c [14.3053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [K3NaOs2O9]
_chemical_formula_sum '[K6 Na2 Os4 O18]'
_cell_volume [445.9654]
_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 4 0.3333 0.6667 0.1100 1.0
K K1 2 0.0000 0.0000 0.2500 1.0
Na Na2 2 0.0000 0.0000 0.0000 1.0
Os Os3 4 0.3333 0.6667 0.6495 1.0
O O4 12 0.1834 0.3667 0.5916 1.0
O O5 6 0.0610 0.5305 0.7500 1.0
]
|
[0.331,0.687,0.587,0.276,0.478,0.435,0.202,0.525,0.951,0.398,0.631,0.542,0.658,0.814,0.337,0.724,0.752,0.769,0.567,0.741,1.0,0.83,0.64,0.564,0.375,0.369,0.362,0.358,0.344,0.336,0.297,0.268,0.267,0.259,0.256,0.249,0.248,0.228,0.225,0.196]
|
COD
|
2015932
|
Cl2O3SeZn2
|
data_[Zn8Se4Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [P2_1/c]
_cell_length_a [7.6699]
_cell_length_b [10.2612]
_cell_length_c [7.6571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn2SeCl2O3]
_chemical_formula_sum '[Zn8 Se4 Cl8 O12]'
_cell_volume [593.4693]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0850 0.2214 0.6267 1.0
Zn Zn1 4 0.2306 0.5125 0.3956 1.0
Se Se2 4 0.1859 0.0327 0.3144 1.0
Cl Cl3 4 0.2252 0.7227 0.4661 1.0
Cl Cl4 4 0.4040 0.0974 0.7434 1.0
O O5 4 0.0147 0.0455 0.7203 1.0
O O6 4 0.1239 0.1819 0.3796 1.0
O O7 4 0.1921 0.0892 0.1058 1.0
]
|
[0.573,0.535,0.522,0.443,0.792,0.334,0.956,0.651,0.695,0.13,0.443,0.791,0.328,0.441,0.644,0.566,0.397,0.262,0.509,0.534,1.0,0.901,0.886,0.815,0.794,0.781,0.732,0.675,0.667,0.66,0.632,0.611,0.607,0.573,0.571,0.533,0.511,0.504,0.501,0.5]
|
COD
|
2204243
|
Bi2Cs2Se5Zn
|
data_[Cs8Zn4Bi8Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.3740]
_cell_length_b [4.2382]
_cell_length_c [18.7800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2ZnBi2Se5]
_chemical_formula_sum '[Cs8 Zn4 Bi8 Se20]'
_cell_volume [1303.2623]
_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 0.0056 0.2500 0.6230 1.0
Cs Cs1 4 0.0400 0.7500 0.8824 1.0
Zn Zn2 4 0.2051 0.2500 0.3557 1.0
Bi Bi3 4 0.2061 0.7500 0.1978 1.0
Bi Bi4 4 0.2471 0.7500 0.5180 1.0
Se Se5 4 0.1035 0.2500 0.2562 1.0
Se Se6 4 0.1315 0.7500 0.0605 1.0
Se Se7 4 0.1367 0.2500 0.4730 1.0
Se Se8 4 0.1792 0.7500 0.6515 1.0
Se Se9 4 0.2122 0.2500 0.8436 1.0
]
|
[0.12,0.241,0.747,0.486,0.579,0.771,0.517,0.474,0.697,0.396,0.593,0.74,0.719,0.401,0.446,0.522,0.548,0.317,0.415,0.49,1.0,0.499,0.358,0.295,0.223,0.185,0.177,0.161,0.158,0.157,0.152,0.148,0.142,0.14,0.137,0.125,0.12,0.106,0.106,0.099]
|
COD
|
2014100
|
As2H2KO8Sc
|
data_[K4Sc4As8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3490]
_cell_length_b [10.5900]
_cell_length_c [9.1890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KScAs2(HO4)2]
_chemical_formula_sum '[K4 Sc4 As8 H8 O32]'
_cell_volume [766.4660]
_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 0.2500 0.2500 0.0000 1.0
Sc Sc1 4 0.0000 0.1385 0.2500 1.0
As As2 8 0.2251 0.0991 0.6392 1.0
H H3 8 0.1650 0.4780 0.5130 1.0
O O4 8 0.0541 0.1367 0.4896 1.0
O O5 8 0.1338 0.4808 0.4288 1.0
O O6 8 0.1836 0.0031 0.7668 1.0
O O7 8 0.1846 0.2721 0.2653 1.0
]
|
[0.394,0.873,0.394,0.314,0.831,0.855,0.393,0.648,0.598,0.758,0.493,0.702,0.97,0.523,0.64,0.85,0.913,0.833,0.899,0.8,1.0,0.79,0.73,0.715,0.668,0.645,0.602,0.523,0.494,0.486,0.474,0.469,0.45,0.447,0.439,0.416,0.41,0.388,0.35,0.339]
|
COD
|
3500022
|
F9FeH2OPb3
|
data_[Fe2H4Pb6O2F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7540]
_cell_length_b [5.9390]
_cell_length_c [12.7860]
_cell_angle_alpha [98.2800]
_cell_angle_beta [94.0400]
_cell_angle_gamma [90.8300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH2Pb3OF9]
_chemical_formula_sum '[Fe2 H4 Pb6 O2 F18]'
_cell_volume [431.1728]
_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 2 0.2108 0.3874 0.6893 1.0
H H1 2 0.1900 0.7700 0.5100 1.0
H H2 2 0.3500 0.7100 0.4250 1.0
Pb Pb3 2 0.2299 0.9502 0.8845 1.0
Pb Pb4 2 0.2770 0.5079 0.1134 1.0
Pb Pb5 2 0.3035 0.1113 0.3613 1.0
O O6 2 0.3310 0.7840 0.4901 1.0
F F7 2 0.0010 0.7500 0.0060 1.0
F F8 2 0.0540 0.6610 0.6781 1.0
F F9 2 0.0580 0.7730 0.2689 1.0
F F10 2 0.1450 0.2770 0.5433 1.0
F F11 2 0.2770 0.5120 0.8401 1.0
F F12 2 0.2810 0.1370 0.1706 1.0
F F13 2 0.3940 0.1260 0.7211 1.0
F F14 2 0.4970 0.4760 0.3317 1.0
F F15 2 0.4980 0.7590 0.0081 1.0
]
|
[0.278,0.483,0.587,0.486,0.335,0.568,0.501,0.57,0.565,0.557,0.581,0.573,0.55,0.577,0.695,0.486,0.87,0.443,0.788,0.77,1.0,0.947,0.891,0.879,0.879,0.781,0.776,0.743,0.713,0.67,0.652,0.598,0.591,0.568,0.566,0.442,0.436,0.426,0.423,0.4]
|
COD
|
2101944
|
Cl10Mo2
|
data_[Mo8Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4682]
_cell_length_b [11.7496]
_cell_length_c [12.1619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoCl5]
_chemical_formula_sum '[Mo8 Cl40]'
_cell_volume [1280.1968]
_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
[
Mo Mo0 4 0.1239 0.6290 0.3146 1.0
Mo Mo1 4 0.3098 0.1246 0.2942 1.0
Cl Cl2 4 0.0913 0.0123 0.1610 1.0
Cl Cl3 4 0.0947 0.2417 0.3187 1.0
Cl Cl4 4 0.0965 0.7404 0.4598 1.0
Cl Cl5 4 0.1001 0.5172 0.1561 1.0
Cl Cl6 4 0.2833 0.0145 0.4411 1.0
Cl Cl7 4 0.2883 0.2380 0.1369 1.0
Cl Cl8 4 0.2890 0.7477 0.2754 1.0
Cl Cl9 4 0.2927 0.5114 0.4381 1.0
Cl Cl10 4 0.4740 0.0025 0.2547 1.0
Cl Cl11 4 0.4805 0.2420 0.4178 1.0
]
|
[0.576,0.566,0.575,0.703,0.363,0.188,0.364,0.416,0.412,0.411,0.171,0.475,0.368,0.54,0.544,0.541,0.516,0.957,0.171,0.949,1.0,0.951,0.855,0.609,0.603,0.59,0.549,0.472,0.438,0.39,0.389,0.366,0.313,0.308,0.292,0.276,0.248,0.237,0.235,0.233]
|
COD
|
2242245
|
CrO7Pb2Te
|
data_[Cr4Te4Pb8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4736]
_cell_length_b [10.8091]
_cell_length_c [9.6812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrTePb2O7]
_chemical_formula_sum '[Cr4 Te4 Pb8 O28]'
_cell_volume [708.9462]
_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
[
Cr Cr0 4 0.0178 0.6116 0.7880 1.0
Te Te1 4 0.3008 0.6330 0.1870 1.0
Pb Pb2 4 0.2878 0.5438 0.5645 1.0
Pb Pb3 4 0.3746 0.1625 0.5080 1.0
O O4 4 0.0690 0.1714 0.8836 1.0
O O5 4 0.0819 0.0325 0.2738 1.0
O O6 4 0.1462 0.1054 0.6419 1.0
O O7 4 0.2129 0.6927 0.9047 1.0
O O8 4 0.4382 0.5911 0.3965 1.0
O O9 4 0.4493 0.7197 0.7080 1.0
O O10 4 0.4777 0.5323 0.1438 1.0
]
|
[0.309,0.352,0.516,0.556,0.659,0.367,0.359,0.812,0.522,0.306,0.558,0.284,0.285,0.342,0.587,0.541,0.415,0.683,0.478,0.615,1.0,0.787,0.741,0.73,0.61,0.584,0.579,0.549,0.549,0.528,0.519,0.492,0.472,0.465,0.454,0.442,0.422,0.407,0.387,0.374]
|
COD
|
1560919
|
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 [8.7080]
_cell_length_b [8.9590]
_cell_length_c [13.0000]
_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 [1014.1946]
_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 0.2230 0.1898 0.0001 1.0
P P1 4 0.0006 0.0014 0.7981 1.0
P P2 4 0.1849 0.7450 0.5000 1.0
P P3 4 0.2621 0.5497 0.1648 1.0
P P4 4 0.2648 0.5485 0.8351 1.0
P P5 4 0.4989 0.5017 0.3276 1.0
O O6 4 0.0314 0.6883 0.9975 1.0
O O7 4 0.0842 0.1210 0.1455 1.0
O O8 4 0.0903 0.1122 0.8491 1.0
O O9 4 0.1066 0.5878 0.2176 1.0
O O10 4 0.1128 0.5848 0.7797 1.0
O O11 4 0.2102 0.5827 0.4954 1.0
O O12 4 0.2638 0.0975 0.6143 1.0
O O13 4 0.2824 0.0932 0.3887 1.0
O O14 4 0.2828 0.6844 0.0960 1.0
O O15 4 0.2868 0.6908 0.9077 1.0
O O16 4 0.3868 0.5821 0.2503 1.0
O O17 4 0.3885 0.5824 0.7554 1.0
O O18 4 0.4165 0.1230 0.1119 1.0
O O19 4 0.4209 0.1151 0.8768 1.0
]
|
[0.273,0.273,0.463,0.342,0.567,0.567,0.226,0.46,0.52,0.52,0.669,0.669,0.477,0.477,0.669,0.629,0.669,0.699,0.906,0.906,1.0,0.967,0.78,0.774,0.748,0.718,0.707,0.636,0.632,0.618,0.555,0.555,0.551,0.544,0.531,0.519,0.514,0.487,0.476,0.473]
|
COD
|
2215287
|
InSb9Sr11
|
data_[Sr44In4Sb36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [12.3885]
_cell_length_b [13.1003]
_cell_length_c [17.4966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [Sr11InSb9]
_chemical_formula_sum '[Sr44 In4 Sb36]'
_cell_volume [2839.5769]
_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 8 0.0732 0.2778 0.1576 1.0
Sr Sr1 8 0.0898 0.2735 0.8416 1.0
Sr Sr2 8 0.1596 0.1736 0.4999 1.0
Sr Sr3 8 0.1841 0.4460 0.6286 1.0
Sr Sr4 8 0.1863 0.4411 0.3691 1.0
Sr Sr5 4 0.0000 0.0000 0.1782 1.0
In In6 4 0.0000 0.0000 0.3930 1.0
Sb Sb7 8 0.0334 0.3962 0.9970 1.0
Sb Sb8 8 0.1287 0.1161 0.0026 1.0
Sb Sb9 8 0.1460 0.1381 0.3112 1.0
Sb Sb10 8 0.1769 0.1778 0.6828 1.0
Sb Sb11 4 0.0000 0.5000 0.2510 1.0
]
|
[0.581,0.581,0.331,0.35,0.576,0.502,0.277,0.604,0.458,0.624,0.48,0.852,0.96,0.563,0.747,0.869,0.748,0.581,0.373,0.846,1.0,0.952,0.677,0.563,0.549,0.437,0.436,0.436,0.406,0.395,0.356,0.354,0.271,0.269,0.249,0.247,0.246,0.245,0.241,0.241]
|
COD
|
2018256
|
HNO11RbTe4
|
data_[Rb8Te32N8O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.0659]
_cell_length_b [6.4730]
_cell_length_c [18.3440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbTe4NO11]
_chemical_formula_sum '[Rb8 Te32 N8 O88]'
_cell_volume [2283.7307]
_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
[
Rb Rb0 8 0.1000 0.6128 0.1346 0.61
Rb Rb1 4 0.0000 0.0497 0.7500 0.78
Te Te2 8 0.1497 0.1809 0.4666 1.0
Te Te3 8 0.1789 0.3064 0.8998 1.0
Te Te4 8 0.1958 0.1280 0.3170 1.0
Te Te5 8 0.1987 0.1415 0.1435 1.0
N N6 8 0.0090 0.0280 0.0870 1.0
O O7 8 0.0390 0.3500 0.9700 1.0
O O8 8 0.0510 0.4860 0.7350 1.0
O O9 8 0.0700 0.2960 0.4220 1.0
O O10 8 0.1300 0.0940 0.9340 1.0
O O11 8 0.1350 0.1930 0.1900 1.0
O O12 8 0.1380 0.1400 0.7840 1.0
O O13 8 0.1390 0.0860 0.5660 1.0
O O14 8 0.1400 0.2230 0.3490 1.0
O O15 8 0.2280 0.4950 0.7330 1.0
O O16 8 0.2340 0.4870 0.8810 1.0
O O17 8 0.2490 0.3970 0.0360 1.0
]
|
[0.824,0.844,0.224,0.438,0.314,0.673,0.309,0.33,0.847,0.468,0.418,0.531,0.641,0.969,0.307,0.92,0.567,0.633,0.715,0.706,1.0,0.836,0.77,0.728,0.652,0.515,0.511,0.419,0.355,0.347,0.336,0.305,0.296,0.283,0.28,0.271,0.261,0.258,0.255,0.246]
|
COD
|
1560913
|
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 [8.7820]
_cell_length_c [8.9000]
_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 [1005.1350]
_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 0.8101 1.0
P P1 8 0.1648 0.2366 0.4512 1.0
P P2 4 0.0000 0.3150 0.2449 1.0
P P3 4 0.1725 0.0000 0.0000 1.0
P P4 4 0.2019 0.5000 0.0000 1.0
O O5 8 0.0942 0.2151 0.3118 1.0
O O6 8 0.1128 0.2276 0.5951 1.0
O O7 8 0.1167 0.0811 0.8819 1.0
O O8 8 0.1480 0.4131 0.8835 1.0
O O9 8 0.2189 0.3911 0.4143 1.0
O O10 8 0.2475 0.1127 0.4181 1.0
O O11 4 0.0000 0.2902 0.0794 1.0
O O12 4 0.0000 0.4688 0.3121 1.0
]
|
[0.317,0.222,0.477,0.752,0.868,0.581,0.99,0.27,0.747,0.22,0.484,0.341,0.619,0.987,0.572,0.748,0.996,0.973,0.581,0.597,1.0,0.875,0.661,0.61,0.569,0.513,0.465,0.406,0.377,0.366,0.346,0.332,0.317,0.312,0.311,0.304,0.289,0.281,0.278,0.274]
|
COD
|
2241524
|
NiO12Rb2Si5
|
data_[Rb16Si40Ni8O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.4420]
_cell_length_b [13.4690]
_cell_length_c [13.4800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rb2Si5NiO12]
_chemical_formula_sum '[Rb16 Si40 Ni8 O96]'
_cell_volume [2440.5580]
_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
[
Rb Rb0 8 0.0963 0.5900 0.8755 1.0
Rb Rb1 8 0.1340 0.1367 0.1209 1.0
Si Si2 8 0.1057 0.6419 0.5703 1.0
Si Si3 8 0.1170 0.1383 0.8369 1.0
Si Si4 8 0.1353 0.1658 0.4051 1.0
Si Si5 8 0.1577 0.5913 0.3711 1.0
Si Si6 8 0.1680 0.0793 0.6298 1.0
Ni Ni7 8 0.0925 0.6359 0.1630 1.0
O O8 8 0.0010 0.6220 0.6300 1.0
O O9 8 0.0390 0.0970 0.3670 1.0
O O10 8 0.0850 0.6430 0.4529 1.0
O O11 8 0.1020 0.6690 0.2972 1.0
O O12 8 0.1180 0.7369 0.0640 1.0
O O13 8 0.1400 0.1330 0.5230 1.0
O O14 8 0.1460 0.2157 0.9280 1.0
O O15 8 0.1470 0.1580 0.7205 1.0
O O16 8 0.1550 0.0320 0.8830 1.0
O O17 8 0.1910 0.5375 0.1390 1.0
O O18 8 0.2182 0.0840 0.3720 1.0
O O19 8 0.2230 0.6190 0.5960 1.0
]
|
[0.126,0.126,0.146,0.146,0.146,0.146,0.146,0.146,0.163,0.164,0.163,0.163,0.164,0.163,0.179,0.179,0.179,0.179,0.179,0.179,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
|
COD
|
2109022
|
As3ClO12Pb5
|
data_[As12Pb20Cl4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2398]
_cell_length_b [7.4554]
_cell_length_c [20.4844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As3Pb5ClO12]
_chemical_formula_sum '[As12 Pb20 Cl4 O48]'
_cell_volume [1354.1008]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.0916 0.7463 0.0578 1.0
As As1 4 0.1153 0.2466 0.2624 1.0
As As2 4 0.4754 0.2473 0.0453 1.0
Pb Pb3 4 0.1582 0.5075 0.9144 1.0
Pb Pb4 4 0.1760 0.5063 0.4193 1.0
Pb Pb5 4 0.2504 0.7289 0.7484 1.0
Pb Pb6 4 0.2533 0.2383 0.6246 1.0
Pb Pb7 4 0.4954 0.2416 0.8731 1.0
Cl Cl8 4 0.4932 0.5085 0.2499 1.0
O O9 4 0.0062 0.2495 0.1676 1.0
O O10 4 0.0123 0.2457 0.3059 1.0
O O11 4 0.0971 0.2201 0.9934 1.0
O O12 4 0.1172 0.5479 0.1017 1.0
O O13 4 0.1638 0.5954 0.6251 1.0
O O14 4 0.1713 0.7496 0.5032 1.0
O O15 4 0.2235 0.0628 0.2927 1.0
O O16 4 0.2358 0.0796 0.7971 1.0
O O17 4 0.3352 0.7486 0.9145 1.0
O O18 4 0.3888 0.2252 0.4511 1.0
O O19 4 0.4115 0.0927 0.5805 1.0
O O20 4 0.4121 0.0485 0.0587 1.0
]
|
[0.222,0.596,0.428,0.401,0.738,0.348,0.259,0.888,0.694,0.832,0.555,0.49,0.664,0.836,0.463,0.416,0.779,0.452,0.723,0.643,1.0,0.615,0.57,0.567,0.564,0.555,0.534,0.448,0.447,0.438,0.436,0.429,0.38,0.366,0.366,0.365,0.365,0.361,0.36,0.343]
|
COD
|
2016461
|
FFeO3Te
|
data_[Fe4Te4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0667]
_cell_length_b [5.0550]
_cell_length_c [12.7550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeTeO3F]
_chemical_formula_sum '[Fe4 Te4 O12 F4]'
_cell_volume [314.7155]
_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
[
Fe Fe0 4 0.1099 0.2455 0.0719 1.0
Te Te1 4 0.3210 0.1930 0.8317 1.0
O O2 4 0.0748 0.0785 0.7028 1.0
O O3 4 0.1220 0.0665 0.9287 1.0
O O4 4 0.4561 0.1099 0.1567 1.0
F F5 4 0.2387 0.5638 0.0107 1.0
]
|
[0.296,0.311,0.573,0.569,0.573,0.402,0.65,0.311,0.658,0.394,0.748,0.296,0.745,0.397,0.615,0.538,0.835,0.669,0.615,0.857,1.0,0.945,0.844,0.812,0.763,0.735,0.721,0.662,0.637,0.621,0.573,0.528,0.504,0.501,0.479,0.471,0.466,0.426,0.4,0.392]
|
COD
|
2202845
|
C6K2N6O8
|
data_[K4C12N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7540]
_cell_length_b [9.6390]
_cell_length_c [5.1732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KC3N3O4]
_chemical_formula_sum '[K4 C12 N12 O16]'
_cell_volume [539.7300]
_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 0.1691 0.0000 0.3775 1.0
C C1 8 0.0809 0.3891 0.8649 1.0
C C2 4 0.0000 0.4260 0.0000 1.0
N N3 8 0.1110 0.2576 0.7866 1.0
N N4 4 0.1288 0.5000 0.7882 1.0
O O5 8 0.0573 0.1529 0.8193 1.0
O O6 8 0.1898 0.2516 0.6811 1.0
]
|
[0.406,0.607,0.216,0.615,0.275,0.568,0.513,0.563,0.403,0.44,0.565,0.415,0.896,0.864,0.678,0.823,0.936,0.814,0.862,0.368,1.0,0.334,0.317,0.253,0.234,0.216,0.214,0.202,0.197,0.186,0.166,0.151,0.143,0.128,0.125,0.118,0.106,0.103,0.1,0.094]
|
COD
|
2232993
|
PSeU
|
data_[U4P4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9443]
_cell_length_b [3.9443]
_cell_length_c [16.2836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [UPSe]
_chemical_formula_sum '[U4 P4 Se4]'
_cell_volume [253.3321]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.1255 1.0
P P1 8 0.0000 0.4340 0.5000 0.5
Se Se2 4 0.0000 0.0000 0.3136 1.0
]
|
[0.527,0.377,0.738,0.75,0.794,0.494,0.894,0.841,0.31,0.662,0.769,0.518,0.871,0.502,0.835,0.934,0.642,0.242,-100,-100,1.0,0.925,0.82,0.757,0.707,0.596,0.5,0.387,0.223,0.148,0.146,0.109,0.083,0.082,0.047,0.013,0.012,0.008,-100,-100]
|
COD
|
2011854
|
CdO6PtSr3
|
data_[Sr18Cd6Pt6O36]
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
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.6413]
_cell_length_b [9.6413]
_cell_length_c [11.5935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3CdPtO6]
_chemical_formula_sum '[Sr18 Cd6 Pt6 O36]'
_cell_volume [933.2895]
_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
[
Sr Sr0 18 0.0000 0.3637 0.2500 1.0
Cd Cd1 6 0.0000 0.0000 0.2500 1.0
Pt Pt2 6 0.0000 0.0000 0.0000 1.0
O O3 36 0.0230 0.1789 0.3938 1.0
]
|
[0.443,0.956,0.683,0.838,0.838,0.326,0.909,0.64,0.956,0.785,0.56,0.835,0.675,0.683,0.942,0.329,0.64,0.942,0.56,0.934,1.0,0.643,0.456,0.424,0.249,0.248,0.237,0.205,0.176,0.161,0.151,0.103,0.097,0.076,0.071,0.069,0.064,0.018,0.015,0.011]
|
COD
|
2220940
|
FeHo7I12
|
data_[Ho21Fe3I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Fe 1.8300 1.4000 0.8525
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.2973]
_cell_length_b [15.2973]
_cell_length_c [10.6252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ho7FeI12]
_chemical_formula_sum '[Ho21 Fe3 I36]'
_cell_volume [2153.2642]
_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
[
Ho Ho0 18 0.0435 0.8862 0.3619 1.0
Ho Ho1 3 0.0000 0.0000 0.0000 1.0
Fe Fe2 3 0.0000 0.0000 0.5000 1.0
I I3 18 0.0166 0.4296 0.1600 1.0
I I4 18 0.0513 0.8698 0.8394 1.0
]
|
[0.556,0.817,0.819,0.753,0.712,0.682,0.503,0.56,0.683,0.36,0.721,0.848,0.466,0.637,0.497,0.676,0.794,0.497,0.503,0.903,1.0,0.63,0.619,0.409,0.083,0.073,0.065,0.059,0.057,0.046,0.045,0.043,0.042,0.039,0.038,0.032,0.032,0.031,0.031,0.03]
|
COD
|
2203429
|
C6K2O6
|
data_[K16C48O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.4260]
_cell_length_b [12.0110]
_cell_length_c [15.6710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K(CO)3]
_chemical_formula_sum '[K16 C48 O48]'
_cell_volume [1585.9786]
_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
[
K K0 16 0.0000 0.1490 0.0000 1.0
C C1 32 0.0983 0.2449 0.7971 1.0
C C2 16 0.0000 0.0000 0.4056 1.0
O O3 32 0.0309 0.2353 0.1638 1.0
O O4 16 0.0000 0.0000 0.3256 1.0
]
|
[0.649,0.648,0.649,0.861,0.943,0.571,0.545,0.483,0.515,0.483,0.847,0.861,0.977,0.648,0.722,0.346,-100,-100,-100,-100,1.0,0.71,0.684,0.316,0.288,0.163,0.149,0.12,0.075,0.053,0.042,0.038,0.025,0.018,0.001,0.0,-100,-100,-100,-100]
|
COD
|
2022900
|
B3CaH7O9
|
data_[Ca2B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4786]
_cell_length_b [6.6390]
_cell_length_c [8.3489]
_cell_angle_alpha [86.7470]
_cell_angle_beta [89.2300]
_cell_angle_gamma [78.0600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca(BO3)3]
_chemical_formula_sum '[Ca2 B6 O18]'
_cell_volume [350.7623]
_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 2 0.2445 0.9885 0.6239 1.0
B B1 2 0.1633 0.7220 0.3659 1.0
B B2 2 0.3003 0.0420 0.2644 1.0
B B3 2 0.4840 0.6890 0.2016 1.0
O O4 2 0.0433 0.3295 0.6713 1.0
O O5 2 0.1479 0.9405 0.3483 1.0
O O6 2 0.2022 0.1546 0.1222 1.0
O O7 2 0.2050 0.6654 0.5391 1.0
O O8 2 0.2114 0.8480 0.8939 1.0
O O9 2 0.3282 0.5938 0.2649 1.0
O O10 2 0.3521 0.4294 0.8873 1.0
O O11 2 0.3801 0.1744 0.3795 1.0
O O12 2 0.4910 0.8856 0.2219 1.0
]
|
[0.487,0.392,0.678,0.63,0.342,0.653,0.406,0.4,0.569,0.667,0.462,0.579,0.305,0.508,0.812,0.863,0.809,0.914,0.511,0.574,1.0,0.787,0.71,0.637,0.629,0.53,0.479,0.466,0.454,0.42,0.39,0.379,0.294,0.292,0.266,0.26,0.243,0.243,0.242,0.237]
|
COD
|
2208746
|
BLaO3
|
data_[La4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8744]
_cell_length_b [5.1087]
_cell_length_c [8.2581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaBO3]
_chemical_formula_sum '[La4 B4 O12]'
_cell_volume [247.8301]
_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 0.2432 0.2500 0.5845 1.0
B B1 4 0.0822 0.2500 0.2389 1.0
O O2 8 0.0863 0.0182 0.3231 1.0
O O3 4 0.0970 0.2500 0.0729 1.0
]
|
[0.463,0.703,0.4,0.527,0.338,0.308,0.523,0.568,0.848,0.283,0.39,0.651,0.638,0.948,0.641,0.756,0.877,0.914,0.771,0.678,1.0,0.98,0.975,0.975,0.971,0.966,0.946,0.936,0.931,0.922,0.902,0.873,0.863,0.77,0.765,0.76,0.75,0.745,0.735,0.706]
|
COD
|
2019455
|
AuGaMg
|
data_[Mg3Ga3Au3]
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 [P-62m]
_cell_length_a [7.3682]
_cell_length_b [7.3682]
_cell_length_c [3.3738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [MgGaAu]
_chemical_formula_sum '[Mg3 Ga3 Au3]'
_cell_volume [158.6254]
_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
[
Mg Mg0 3 0.0000 0.6152 0.0000 1.0
Ga Ga1 3 0.0000 0.2816 0.5000 1.0
Au Au2 2 0.3333 0.6667 0.5000 1.0
Au Au3 1 0.0000 0.0000 0.0000 1.0
]
|
[0.472,0.31,0.706,0.431,0.333,0.414,0.926,0.691,0.893,0.717,0.654,0.514,0.869,0.154,0.514,0.268,0.632,0.938,0.949,0.642,1.0,0.794,0.489,0.452,0.443,0.352,0.31,0.289,0.272,0.272,0.251,0.244,0.239,0.22,0.199,0.186,0.183,0.181,0.175,0.164]
|
COD
|
2022199
|
GdHfK2O12P3
|
data_[K8Gd4.0Hf4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Hf 1.3000 1.5500 0.8500
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.3179]
_cell_length_b [10.3179]
_cell_length_c [10.3179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2GdHf(PO4)3]
_chemical_formula_sum '[K8 Gd4.0 Hf4 P12 O48]'
_cell_volume [1098.4339]
_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 0.0692 0.9308 0.4308 1.0
K K1 4 0.2035 0.2965 0.7035 1.0
Hf Hf2 4 0.0831 0.0831 0.0831 0.404
Gd Gd3 4 0.0831 0.0831 0.0831 0.596
Hf Hf4 4 0.1485 0.6485 0.8515 0.596
Gd Gd5 4 0.1485 0.6485 0.8515 0.404
P P6 12 0.0352 0.2644 0.3756 1.0
O O7 12 0.0115 0.8997 0.1512 1.0
O O8 12 0.0203 0.1833 0.2555 1.0
O O9 12 0.0204 0.0490 0.7029 1.0
O O10 12 0.0801 0.8255 0.7662 1.0
]
|
[0.303,0.303,0.527,0.214,0.36,0.36,0.477,0.477,0.507,0.507,0.692,0.676,0.676,0.692,0.36,0.874,0.874,0.36,0.967,0.874,1.0,0.888,0.833,0.773,0.759,0.758,0.729,0.714,0.64,0.594,0.561,0.56,0.552,0.543,0.537,0.536,0.523,0.515,0.51,0.505]
|
COD
|
2108020
|
HO4RbS
|
data_[Rb8H8S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [P2_1/c]
_cell_length_a [14.3405]
_cell_length_b [4.6150]
_cell_length_c [14.7766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbHSO4]
_chemical_formula_sum '[Rb8 H8 S8 O32]'
_cell_volume [839.4200]
_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
[
Rb Rb0 4 0.1232 0.6398 0.4155 1.0
Rb Rb1 4 0.3752 0.2021 0.3364 1.0
H H2 4 0.1366 0.1615 0.6089 1.0
H H3 4 0.3846 0.6587 0.1461 1.0
S S4 4 0.1248 0.7144 0.1739 1.0
S S5 4 0.3725 0.2395 0.5788 1.0
O O6 4 0.0305 0.6170 0.1768 1.0
O O7 4 0.1065 0.5110 0.6218 1.0
O O8 4 0.1418 0.5120 0.1002 1.0
O O9 4 0.2225 0.7020 0.2746 1.0
O O10 4 0.2853 0.1144 0.4832 1.0
O O11 4 0.3380 0.0250 0.1193 1.0
O O12 4 0.4098 0.0038 0.6677 1.0
O O13 4 0.4682 0.1920 0.0744 1.0
]
|
[0.482,0.357,0.936,0.931,0.716,0.515,0.204,0.73,0.825,0.558,0.629,0.739,0.739,0.437,0.265,0.605,0.49,0.338,0.694,0.689,1.0,0.59,0.588,0.417,0.333,0.307,0.221,0.187,0.167,0.167,0.166,0.164,0.137,0.134,0.131,0.128,0.109,0.098,0.091,0.089]
|
COD
|
2017074
|
AlFO
|
data_[Al12O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8250]
_cell_length_b [8.4080]
_cell_length_c [4.6690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlOF]
_chemical_formula_sum '[Al12 O12 F12]'
_cell_volume [346.4426]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1308 0.5827 0.0956 1.0
Al Al1 4 0.0599 0.2500 0.3977 1.0
O O2 8 0.0112 0.0919 0.2100 0.75
F F3 8 0.0112 0.0919 0.2100 0.25
O O4 4 0.0323 0.7500 0.2945 0.75
F F5 4 0.0323 0.7500 0.2945 0.25
O O6 4 0.2452 0.2500 0.4570 0.75
F F7 4 0.2452 0.2500 0.4570 0.25
F F8 8 0.2483 0.0560 0.9000 1.0
]
|
[0.496,0.487,0.565,0.443,0.578,0.75,0.554,0.337,0.918,0.807,0.777,0.703,0.454,0.54,0.493,0.702,0.67,0.974,0.896,0.577,1.0,0.361,0.344,0.34,0.329,0.292,0.26,0.233,0.221,0.215,0.201,0.193,0.182,0.166,0.164,0.156,0.153,0.143,0.125,0.119]
|
COD
|
2237424
|
Cl4H2K2OSn
|
data_[K8Sn4H8Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9233]
_cell_length_b [9.0768]
_cell_length_c [8.1737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2SnH2Cl4O]
_chemical_formula_sum '[K8 Sn4 H8 Cl16 O4]'
_cell_volume [884.6020]
_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 0.1842 0.5175 0.6300 1.0
Sn Sn1 4 0.0100 0.7500 0.9903 1.0
H H2 4 0.0397 0.2500 0.4228 1.0
H H3 4 0.0446 0.7500 0.4373 1.0
Cl Cl4 8 0.0574 0.5531 0.2062 1.0
Cl Cl5 4 0.1933 0.2500 0.8935 1.0
Cl Cl6 4 0.2350 0.2500 0.3988 1.0
O O7 4 0.0393 0.7500 0.5545 1.0
]
|
[0.441,0.274,0.415,0.492,0.5,0.543,0.618,0.3,0.375,0.674,0.368,0.437,0.5,0.681,0.677,0.892,0.57,0.68,0.262,0.589,1.0,0.673,0.624,0.408,0.402,0.344,0.343,0.342,0.338,0.323,0.296,0.285,0.264,0.251,0.236,0.218,0.217,0.216,0.208,0.191]
|
COD
|
2014097
|
H2LiO2P
|
data_[Li4P4H8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3557]
_cell_length_b [5.3107]
_cell_length_c [6.5432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiP(HO)2]
_chemical_formula_sum '[Li4 P4 H8 O8]'
_cell_volume [308.7321]
_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 0.0000 0.2503 0.0000 1.0
P P1 4 0.1917 0.0000 0.7319 1.0
H H2 8 0.1540 0.1830 0.5810 1.0
O O3 4 0.0844 0.0000 0.8565 1.0
O O4 4 0.1438 0.5000 0.1556 1.0
]
|
[0.289,0.459,0.504,0.494,0.319,0.759,0.645,0.939,0.158,0.976,0.417,0.678,0.955,0.439,0.89,0.385,0.999,0.747,0.869,0.812,1.0,0.964,0.429,0.389,0.331,0.315,0.309,0.182,0.175,0.169,0.164,0.148,0.13,0.125,0.12,0.118,0.114,0.109,0.104,0.099]
|
COD
|
2211386
|
EuHO5S
|
data_[Eu4H4S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
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 [P2_1/c]
_cell_length_a [4.4195]
_cell_length_b [12.2800]
_cell_length_c [6.9802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [EuHSO5]
_chemical_formula_sum '[Eu4 H4 S4 O20]'
_cell_volume [353.6292]
_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
[
Eu Eu0 4 0.1611 0.0625 0.8011 1.0
H H1 4 0.2030 0.6480 0.5040 1.0
S S2 4 0.4082 0.1475 0.3915 1.0
O O3 4 0.1955 0.0700 0.4518 1.0
O O4 4 0.2314 0.2491 0.3239 1.0
O O5 4 0.2364 0.5831 0.5414 1.0
O O6 4 0.2968 0.6662 0.9323 1.0
O O7 4 0.4757 0.0979 0.2196 1.0
]
|
[0.246,0.767,0.633,0.816,0.461,0.405,0.289,0.773,0.337,0.84,0.782,0.52,0.582,0.435,0.78,0.463,0.921,0.304,0.701,0.815,1.0,0.929,0.621,0.568,0.553,0.545,0.501,0.489,0.481,0.469,0.426,0.419,0.415,0.414,0.407,0.377,0.376,0.347,0.344,0.339]
|
COD
|
2213988
|
Mo4Nd3O14Si
|
data_[Nd12Si4Mo16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.5348]
_cell_length_b [5.6159]
_cell_length_c [10.8542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd3Si(Mo2O7)2]
_chemical_formula_sum '[Nd12 Si4 Mo16 O56]'
_cell_volume [1068.8531]
_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 0.0348 0.2500 0.7994 1.0
Nd Nd1 4 0.1547 0.7500 0.9942 1.0
Nd Nd2 4 0.1636 0.7500 0.6316 1.0
Si Si3 4 0.0636 0.2500 0.1039 1.0
Mo Mo4 8 0.0073 0.2212 0.4930 0.5
Mo Mo5 8 0.1626 0.5230 0.3204 1.0
Mo Mo6 4 0.2150 0.2500 0.8615 1.0
O O7 8 0.0452 0.0027 0.6174 1.0
O O8 8 0.0800 0.5018 0.1775 1.0
O O9 8 0.1494 0.5042 0.8020 1.0
O O10 8 0.2315 0.5069 0.4697 1.0
O O11 4 0.0224 0.7500 0.9503 1.0
O O12 4 0.0941 0.7500 0.4146 1.0
O O13 4 0.1004 0.2500 0.4002 1.0
O O14 4 0.1234 0.2500 0.9892 1.0
O O15 4 0.2135 0.2500 0.2377 1.0
O O16 4 0.2217 0.7500 0.2021 1.0
]
|
[0.366,0.569,0.34,0.181,0.998,0.495,0.692,0.746,0.26,0.658,0.506,0.769,0.648,0.87,0.404,0.528,0.778,0.946,0.902,0.907,1.0,0.489,0.386,0.37,0.277,0.276,0.237,0.234,0.225,0.188,0.176,0.176,0.171,0.165,0.154,0.13,0.124,0.123,0.121,0.119]
|
COD
|
2239658
|
FeK3Mo4O15
|
data_[K12Fe4Mo16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [C2/m]
_cell_length_a [32.8730]
_cell_length_b [5.7137]
_cell_length_c [7.9177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3FeMo4O15]
_chemical_formula_sum '[K12 Fe4 Mo16 O60]'
_cell_volume [1486.8577]
_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 0.0131 0.5000 0.7616 1.0
K K1 4 0.1064 0.5000 0.2307 1.0
K K2 4 0.1869 0.0000 0.4756 1.0
Fe Fe3 4 0.1804 0.0000 0.9815 1.0
Mo Mo4 4 0.0570 0.0000 0.4961 1.0
Mo Mo5 4 0.0686 0.0000 0.9639 1.0
Mo Mo6 4 0.1498 0.5000 0.7378 1.0
Mo Mo7 4 0.2185 0.5000 0.1843 1.0
O O8 8 0.0224 0.1392 0.3916 0.476
O O9 8 0.0460 0.2403 0.0504 1.0
O O10 8 0.0491 0.3304 0.4498 0.524
O O11 8 0.1752 0.2425 0.8080 1.0
O O12 8 0.1871 0.2469 0.1610 1.0
O O13 4 0.0579 0.0000 0.7337 1.0
O O14 4 0.1011 0.5000 0.8120 1.0
O O15 4 0.1043 0.0000 0.4216 1.0
O O16 4 0.1208 0.0000 0.0211 1.0
O O17 4 0.1495 0.5000 0.5221 1.0
O O18 4 0.2373 0.5000 0.3855 1.0
O O19 4 0.2408 0.0000 0.9566 1.0
]
|
[0.262,0.249,0.509,0.24,0.447,0.352,0.454,0.232,0.465,0.96,0.59,0.426,0.574,0.697,0.794,0.537,0.501,0.393,0.348,0.57,1.0,0.97,0.525,0.51,0.431,0.361,0.266,0.214,0.188,0.186,0.16,0.135,0.132,0.13,0.127,0.122,0.106,0.094,0.088,0.087]
|
COD
|
2243690
|
KMo2O8Yb
|
data_[K4Yb4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Yb 1.1000 1.7500 1.0840
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.0417]
_cell_length_b [18.3039]
_cell_length_c [7.8693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [KYb(MoO4)2]
_chemical_formula_sum '[K4 Yb4 Mo8 O32]'
_cell_volume [726.2008]
_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 0.2725 0.2500 1.0
Yb Yb1 4 0.0000 0.4951 0.7500 1.0
Mo Mo2 8 0.0217 0.1003 0.5140 1.0
O O3 8 0.1053 0.1878 0.9794 1.0
O O4 8 0.2339 0.0986 0.3360 1.0
O O5 8 0.2428 0.0926 0.6912 1.0
O O6 8 0.2479 0.4660 0.5061 1.0
]
|
[0.215,0.685,0.256,0.672,0.525,0.395,0.454,0.837,0.936,0.726,0.93,0.43,0.632,0.972,0.617,0.251,0.403,0.809,0.874,0.484,1.0,0.909,0.81,0.802,0.625,0.572,0.562,0.552,0.529,0.524,0.468,0.461,0.421,0.373,0.364,0.33,0.309,0.292,0.292,0.26]
|
COD
|
2103602
|
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 [6.6010]
_cell_length_b [9.1253]
_cell_length_c [9.0518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KN3O4]
_chemical_formula_sum '[K4 N12 O16]'
_cell_volume [427.5478]
_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 0.0284 0.1570 0.6685 1.0
N N1 4 0.3523 0.1234 0.0929 1.0
N N2 4 0.3806 0.0378 0.2317 1.0
N N3 4 0.4214 0.6592 0.3713 1.0
O O4 4 0.1840 0.0385 0.2201 1.0
O O5 4 0.2053 0.6562 0.2150 1.0
O O6 4 0.4290 0.0384 0.6558 1.0
O O7 4 0.4510 0.7053 0.5130 1.0
]
|
[0.47,0.522,0.476,0.216,0.374,0.4,0.257,0.473,0.903,0.54,0.354,0.336,0.374,0.511,0.541,0.416,0.813,0.368,0.744,0.688,1.0,0.702,0.439,0.412,0.373,0.347,0.341,0.302,0.29,0.278,0.26,0.256,0.237,0.213,0.197,0.188,0.184,0.172,0.166,0.16]
|
COD
|
2212299
|
Cl3Nb3Se10
|
data_[Nb12Se40Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2070]
_cell_length_b [18.9740]
_cell_length_c [11.8340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nb3Se10Cl3]
_chemical_formula_sum '[Nb12 Se40 Cl12]'
_cell_volume [1610.5244]
_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
[
Nb Nb0 4 0.1469 0.1495 0.1546 1.0
Nb Nb1 4 0.2419 0.0002 0.2516 1.0
Nb Nb2 4 0.3303 0.6491 0.3499 1.0
Se Se3 4 0.0294 0.6120 0.2197 1.0
Se Se4 4 0.0643 0.5700 0.4062 1.0
Se Se5 4 0.0730 0.5741 0.7360 1.0
Se Se6 4 0.1968 0.1148 0.3700 1.0
Se Se7 4 0.2109 0.0347 0.0346 1.0
Se Se8 4 0.4477 0.0371 0.6258 1.0
Se Se9 4 0.4616 0.0852 0.1409 1.0
Se Se10 4 0.4935 0.0879 0.8034 1.0
Se Se11 2 0.2741 0.2500 0.0196 1.0
Se Se12 2 0.3732 0.7500 0.1954 1.0
Se Se13 2 0.4032 0.2500 0.6500 1.0
Se Se14 2 0.4065 0.2500 0.2052 1.0
Cl Cl15 4 0.1323 0.6526 0.9879 1.0
Cl Cl16 4 0.4090 0.6522 0.5597 1.0
Cl Cl17 2 0.0371 0.7500 0.7669 1.0
Cl Cl18 2 0.1212 0.7500 0.4059 1.0
]
|
[0.575,0.318,0.51,0.463,0.26,0.968,0.147,0.616,0.522,0.48,0.463,0.343,0.648,0.536,0.147,0.545,0.651,0.103,0.47,0.295,1.0,0.806,0.775,0.715,0.676,0.557,0.548,0.529,0.513,0.489,0.485,0.477,0.458,0.44,0.392,0.392,0.372,0.364,0.362,0.359]
|
COD
|
2015819
|
Mg3Ni2Tb2
|
data_[Tb4Mg6Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.9788]
_cell_length_b [21.2030]
_cell_length_c [3.6583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Tb2Mg3Ni2]
_chemical_formula_sum '[Tb4 Mg6 Ni4]'
_cell_volume [308.6233]
_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
[
Tb Tb0 4 0.0000 0.1764 0.0000 1.0
Mg Mg1 4 0.0000 0.4198 0.5000 1.0
Mg Mg2 2 0.0000 0.0000 0.0000 1.0
Ni Ni3 4 0.0000 0.2870 0.5000 1.0
]
|
[0.553,0.186,0.891,0.588,0.396,0.375,0.783,0.985,0.586,0.863,0.684,0.093,0.839,0.932,0.934,0.5,0.562,0.28,0.713,0.629,1.0,0.917,0.595,0.541,0.281,0.231,0.23,0.223,0.22,0.194,0.157,0.147,0.14,0.135,0.107,0.085,0.08,0.061,0.061,0.055]
|
COD
|
2207381
|
CdH4O4P2
|
data_[Cd4P8H16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
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 [15.1560]
_cell_length_b [5.4692]
_cell_length_c [6.5516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdP2(HO)4]
_chemical_formula_sum '[Cd4 P8 H16 O16]'
_cell_volume [530.2237]
_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
[
Cd Cd0 4 0.0000 0.1680 0.2500 1.0
P P1 8 0.1391 0.3166 0.7216 1.0
H H2 8 0.1670 0.2160 0.9040 1.0
H H3 8 0.2010 0.3080 0.5960 1.0
O O4 8 0.0710 0.1379 0.6026 1.0
O O5 8 0.1118 0.4237 0.2296 1.0
]
|
[0.267,0.579,0.553,0.388,0.816,0.702,0.998,0.63,0.688,0.547,0.63,0.571,0.442,0.765,0.84,0.865,0.894,0.364,0.919,0.806,1.0,0.815,0.601,0.505,0.461,0.373,0.352,0.347,0.345,0.335,0.322,0.317,0.295,0.293,0.288,0.253,0.245,0.226,0.226,0.224]
|
COD
|
2104054
|
Nd2S5Sn
|
data_[Nd4Sn2S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.7721]
_cell_length_b [11.2180]
_cell_length_c [3.9272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Nd2SnS5]
_chemical_formula_sum '[Nd4 Sn2 S10]'
_cell_volume [342.4024]
_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
[
Nd Nd0 4 0.0609 0.6699 0.5000 1.0
Sn Sn1 2 0.0000 0.0000 0.0000 1.0
S S2 4 0.1544 0.2005 0.0000 1.0
S S3 4 0.1838 0.9228 0.5000 1.0
S S4 2 0.0000 0.5000 0.0000 1.0
]
|
[0.811,0.464,0.513,0.354,0.587,0.527,0.836,0.499,0.538,0.722,0.546,0.853,0.917,0.269,0.473,0.583,0.859,0.59,0.909,0.645,1.0,0.985,0.842,0.746,0.726,0.695,0.671,0.584,0.55,0.546,0.483,0.474,0.47,0.389,0.371,0.371,0.354,0.351,0.323,0.319]
|
COD
|
2011299
|
Rb3Te11Ti3
|
data_[Rb12Ti12Te44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5757]
_cell_length_b [15.0449]
_cell_length_c [17.7180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6369]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3Ti3Te11]
_chemical_formula_sum '[Rb12 Ti12 Te44]'
_cell_volume [2347.0961]
_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 0.0740 0.1097 0.6227 1.0
Rb Rb1 4 0.2859 0.6197 0.5587 1.0
Rb Rb2 4 0.4296 0.0288 0.3528 1.0
Ti Ti3 4 0.0467 0.1877 0.3233 1.0
Ti Ti4 4 0.3425 0.2157 0.5223 1.0
Ti Ti5 4 0.3490 0.6980 0.3189 1.0
Te Te6 4 0.0614 0.2016 0.9581 1.0
Te Te7 4 0.0879 0.1502 0.1837 1.0
Te Te8 4 0.1417 0.5652 0.3111 1.0
Te Te9 4 0.1426 0.6590 0.7650 1.0
Te Te10 4 0.1696 0.6628 0.1289 1.0
Te Te11 4 0.2165 0.0597 0.4550 1.0
Te Te12 4 0.3133 0.2143 0.8668 1.0
Te Te13 4 0.3572 0.6943 0.9494 1.0
Te Te14 4 0.4070 0.5308 0.2763 1.0
Te Te15 4 0.4169 0.1043 0.0245 1.0
Te Te16 4 0.4463 0.2084 0.6963 1.0
]
|
[0.318,0.417,0.343,0.849,0.309,0.573,0.589,0.878,0.351,0.624,0.586,0.348,0.577,0.529,0.743,0.464,0.429,0.355,0.512,0.385,1.0,0.696,0.65,0.606,0.551,0.518,0.509,0.456,0.452,0.443,0.44,0.435,0.434,0.418,0.39,0.385,0.383,0.377,0.374,0.363]
|
COD
|
2228075
|
AgO4PZn
|
data_[Zn4Ag4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
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 [5.1664]
_cell_length_b [10.4183]
_cell_length_c [8.9423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9878]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnAgPO4]
_chemical_formula_sum '[Zn4 Ag4 P4 O16]'
_cell_volume [394.3333]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.3349 0.1592 0.5255 1.0
Ag Ag1 4 0.1810 0.6087 0.4785 1.0
P P2 4 0.3989 0.6045 0.2085 1.0
O O3 4 0.0848 0.6219 0.1882 1.0
O O4 4 0.3379 0.1680 0.1109 1.0
O O5 4 0.3704 0.6643 0.0436 1.0
O O6 4 0.4868 0.0386 0.7252 1.0
]
|
[0.386,0.553,0.383,0.552,0.189,0.331,0.382,0.432,0.385,0.688,0.689,0.642,0.773,0.588,0.513,0.719,0.465,0.925,0.514,0.302,1.0,0.846,0.721,0.501,0.489,0.484,0.471,0.451,0.335,0.303,0.301,0.298,0.296,0.293,0.263,0.255,0.249,0.241,0.232,0.23]
|
COD
|
2209179
|
CF2NaO3Yb
|
data_[Na4Yb4C4O12F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Yb 1.1000 1.7500 1.0840
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2430]
_cell_length_b [6.8920]
_cell_length_c [9.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaYbCO3F2]
_chemical_formula_sum '[Na4 Yb4 C4 O12 F8]'
_cell_volume [392.7052]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1691 0.2500 0.2173 1.0
Yb Yb1 4 0.0120 0.2500 0.5778 1.0
C C2 4 0.0418 0.7500 0.0622 1.0
O O3 4 0.1327 0.7500 0.1888 1.0
O O4 4 0.1586 0.2500 0.9549 1.0
O O5 4 0.1654 0.7500 0.9501 1.0
F F6 8 0.0432 0.5593 0.6290 1.0
]
|
[0.287,0.59,0.317,0.496,0.552,0.357,0.936,0.191,0.648,0.484,0.517,0.58,0.682,0.581,0.491,0.676,0.747,0.841,0.762,0.686,1.0,0.756,0.529,0.523,0.513,0.472,0.434,0.37,0.346,0.343,0.324,0.322,0.317,0.304,0.304,0.293,0.279,0.248,0.247,0.245]
|
COD
|
2109070
|
Ca5ClO12V3
|
data_[Ca10V6Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.1490]
_cell_length_b [10.1490]
_cell_length_c [6.7957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ca5V3ClO12]
_chemical_formula_sum '[Ca10 V6 Cl2 O24]'
_cell_volume [606.1936]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
[
Ca0+ 0.0
V0+ 0.0
Cl0+ 0.0
O0+ 0.0
]
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
[
Ca0+ Ca0 6 0.0253 0.7527 0.7500 1.0
Ca0+ Ca1 4 0.3333 0.6667 0.0038 1.0
V0+ V2 6 0.0322 0.4105 0.7500 1.0
Cl0+ Cl3 4 0.0000 0.0000 0.1691 0.5
O0+ O4 12 0.0885 0.3487 0.5516 1.0
O0+ O5 6 0.1424 0.6071 0.7500 1.0
O0+ O6 6 0.1555 0.6451 0.2500 1.0
]
|
[0.456,0.339,0.224,0.603,0.809,0.352,0.989,0.495,0.705,0.78,0.737,0.509,0.891,0.332,0.611,0.716,0.393,0.436,0.332,0.509,1.0,0.706,0.685,0.474,0.457,0.452,0.425,0.424,0.42,0.418,0.409,0.389,0.377,0.37,0.366,0.362,0.361,0.348,0.345,0.315]
|
COD
|
2228234
|
Cl5K2La
|
data_[K8La4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7402]
_cell_length_b [8.8635]
_cell_length_c [8.0174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2LaCl5]
_chemical_formula_sum '[K8 La4 Cl20]'
_cell_volume [905.3470]
_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 0.1713 0.0054 0.9519 1.0
La La1 4 0.0068 0.2500 0.4222 1.0
Cl Cl2 8 0.0799 0.5441 0.3337 1.0
Cl Cl3 4 0.0065 0.2500 0.0689 1.0
Cl Cl4 4 0.1828 0.2500 0.6338 1.0
Cl Cl5 4 0.2089 0.7500 0.6701 1.0
]
|
[0.554,0.359,0.782,0.369,0.688,0.509,0.94,0.802,0.484,0.571,0.258,0.823,0.412,0.588,0.381,0.345,0.299,0.502,0.679,0.334,1.0,0.593,0.533,0.527,0.485,0.405,0.398,0.384,0.375,0.37,0.34,0.321,0.316,0.315,0.313,0.312,0.29,0.282,0.277,0.265]
|
COD
|
2103775
|
LiO13V6
|
data_[Li4V24O52]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.9550]
_cell_length_b [3.6860]
_cell_length_c [11.8500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiV6O13]
_chemical_formula_sum '[Li4 V24 O52]'
_cell_volume [897.3272]
_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 0.1849 0.0000 0.7578 1
V V1 4 0.0469 0.0000 0.9603 1
V V2 4 0.0638 0.5000 0.7717 1
V V3 4 0.0708 0.5000 0.4823 1
V V4 4 0.0731 0.0000 0.2888 1
V V5 4 0.2244 0.0000 0.0728 1
V V6 4 0.2498 0.0000 0.3939 1
O O7 4 0.0420 0.5000 0.6046 1
O O8 4 0.0431 0.0000 0.7846 1
O O9 4 0.0451 0.0000 0.1146 1
O O10 4 0.0505 0.5000 0.3009 1
O O11 4 0.0538 0.5000 0.9362 1
O O12 4 0.0601 0.0000 0.4437 1
O O13 4 0.1427 0.5000 0.8078 1
O O14 4 0.1457 0.0000 0.0279 1
O O15 4 0.1514 0.5000 0.5479 1
O O16 4 0.1527 0.0000 0.3290 1
O O17 4 0.2465 0.0000 0.9250 1
O O18 4 0.2487 0.0000 0.5689 1
O O19 4 0.2497 0.5000 0.7518 1
]
|
[0.192,0.388,0.594,0.819,0.841,0.956,0.656,0.303,0.699,0.419,0.802,0.781,0.922,0.506,0.547,0.652,0.397,0.929,0.588,0.468,1.0,0.808,0.766,0.419,0.361,0.359,0.353,0.33,0.308,0.307,0.294,0.273,0.264,0.233,0.211,0.189,0.189,0.176,0.17,0.17]
|
COD
|
2104454
|
BaF4Mg
|
data_[Ba4Mg4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1189]
_cell_length_b [14.4761]
_cell_length_c [5.8130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaMgF4]
_chemical_formula_sum '[Ba4 Mg4 F16]'
_cell_volume [346.5979]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1483 0.0378 1.0
Mg Mg1 4 0.0000 0.4144 -0.0000 1.0
F F2 4 0.0000 0.0786 0.4916 1.0
F F3 4 0.0000 0.3041 0.8044 1.0
F F4 4 0.0000 0.3345 0.2663 1.0
F F5 4 0.0000 0.4749 0.6902 1.0
]
|
[0.97,0.655,0.902,0.509,0.655,0.913,0.849,0.727,0.913,0.849,0.584,0.952,0.969,0.952,0.545,0.369,0.36,0.545,0.369,0.457,1.0,0.919,0.897,0.845,0.843,0.815,0.815,0.805,0.802,0.802,0.797,0.777,0.776,0.77,0.749,0.727,0.727,0.724,0.717,0.716]
|
COD
|
1560982
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [13.0280]
_cell_length_b [8.7780]
_cell_length_c [9.0090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1030.2673]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.2768 0.6897 1.0
P P1 8 0.1640 0.2361 0.0495 1.0
P P2 4 0.0000 0.3138 0.2537 1.0
P P3 4 0.1749 0.0000 0.5000 1.0
P P4 4 0.2042 0.5000 0.5000 1.0
O O5 8 0.0937 0.2154 0.1867 1.0
O O6 8 0.1130 0.2253 0.9061 1.0
O O7 8 0.1200 0.0795 0.6170 1.0
O O8 8 0.1508 0.4134 0.6159 1.0
O O9 8 0.2173 0.3915 0.0856 1.0
O O10 8 0.2458 0.1120 0.0824 1.0
O O11 4 0.0000 0.2891 0.4123 1.0
O O12 4 0.0000 0.4667 0.1879 1.0
]
|
[0.272,0.414,0.578,0.883,0.71,0.741,0.991,0.267,0.218,0.483,0.337,0.568,0.535,0.747,0.398,0.838,0.254,0.262,0.589,0.967,1.0,0.55,0.315,0.306,0.294,0.279,0.264,0.249,0.245,0.236,0.235,0.19,0.189,0.178,0.164,0.164,0.159,0.158,0.141,0.134]
|
COD
|
2220098
|
Ag2O7P2Pd
|
data_[Ag8P8Pd4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.7390]
_cell_length_b [5.7177]
_cell_length_c [8.1870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ag2P2PdO7]
_chemical_formula_sum '[Ag8 P8 Pd4 O28]'
_cell_volume [657.9070]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.2343 0.1411 0.2940 1.0
P P1 8 0.1012 0.3445 0.8422 1.0
Pd Pd2 4 0.0000 0.0000 0.0000 1.0
O O3 8 0.1031 0.2047 0.0045 1.0
O O4 8 0.1051 0.1859 0.6943 1.0
O O5 8 0.1800 0.4774 0.4041 1.0
O O6 4 0.0000 0.4744 0.7500 1.0
]
|
[0.559,0.562,0.791,0.359,0.893,0.611,0.862,0.376,0.97,0.601,0.743,0.75,0.774,0.578,0.791,0.445,0.966,0.577,0.817,0.955,1.0,0.738,0.445,0.434,0.419,0.379,0.351,0.348,0.324,0.322,0.296,0.288,0.231,0.212,0.21,0.198,0.192,0.189,0.18,0.177]
|
COD
|
2019920
|
CrMo6Na9O24
|
data_[Na54Cr6Mo36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.7070]
_cell_length_b [14.7070]
_cell_length_c [19.1750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Na9Cr(MoO4)6]
_chemical_formula_sum '[Na54 Cr6 Mo36 O144]'
_cell_volume [3591.8169]
_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 36 0.0039 0.2284 0.9496 1.0
Na Na1 18 0.0000 0.2244 0.7500 1.0
Cr Cr2 6 0.0000 0.0000 0.2500 1.0
Mo Mo3 36 0.0061 0.1925 0.3573 1.0
O O4 36 0.0170 0.3944 0.9897 1.0
O O5 36 0.0538 0.8452 0.9415 1.0
O O6 36 0.0604 0.1284 0.3068 1.0
O O7 36 0.0834 0.5376 0.3075 1.0
]
|
[0.56,0.487,0.428,0.574,0.574,0.921,0.894,0.513,0.98,0.818,0.691,0.355,0.4,0.963,0.513,0.4,0.887,0.947,0.636,0.204,1.0,0.585,0.496,0.476,0.474,0.462,0.382,0.353,0.344,0.327,0.31,0.302,0.277,0.276,0.266,0.251,0.24,0.236,0.183,0.165]
|
COD
|
2243689
|
ErKMo2O8
|
data_[K4Er4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.0602]
_cell_length_b [18.1965]
_cell_length_c [7.8920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [KEr(MoO4)2]
_chemical_formula_sum '[K4 Er4 Mo8 O32]'
_cell_volume [726.6790]
_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 0.2718 0.7500 1.0
Er Er1 4 0.0000 0.4946 0.2500 1.0
Mo Mo2 8 0.0203 0.1014 0.4848 1.0
O O3 8 0.1097 0.1889 0.0213 1.0
O O4 8 0.2315 0.1003 0.6631 1.0
O O5 8 0.2417 0.0942 0.3086 1.0
O O6 8 0.2497 0.4662 0.4954 1.0
]
|
[0.683,0.67,0.217,0.256,0.523,0.834,0.394,0.724,0.453,0.932,0.927,0.428,0.63,0.617,0.969,0.25,0.871,0.404,0.751,0.806,1.0,0.994,0.99,0.929,0.753,0.72,0.677,0.661,0.658,0.651,0.559,0.544,0.509,0.505,0.497,0.43,0.402,0.385,0.347,0.332]
|
COD
|
2300712
|
C4CoSc3
|
data_[Sc6Co2C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.3830]
_cell_length_b [4.3730]
_cell_length_c [11.9910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc3CoC4]
_chemical_formula_sum '[Sc6 Co2 C8]'
_cell_volume [177.3932]
_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
[
Sc Sc0 4 0.0000 0.0000 0.3119 1.0
Sc Sc1 2 0.0000 0.5000 0.5000 1.0
Co Co2 2 0.0000 0.5000 0.0000 1.0
C C3 8 0.0000 0.1664 0.1249 1.0
]
|
[0.628,0.639,0.489,0.869,0.994,0.673,0.687,0.849,0.331,0.642,0.7,0.336,0.868,0.814,0.795,0.709,0.386,0.408,-100,-100,1.0,0.995,0.912,0.519,0.427,0.154,0.141,0.107,0.09,0.086,0.053,0.051,0.041,0.037,0.028,0.02,0.011,0.001,-100,-100]
|
COD
|
2013077
|
C4AgCsN4S4Zn
|
data_[Cs4Zn4Ag4C16S16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0398]
_cell_length_b [16.6679]
_cell_length_c [11.8764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.6953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsZnAgC4(SN)4]
_chemical_formula_sum '[Cs4 Zn4 Ag4 C16 S16 N16]'
_cell_volume [1356.7510]
_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 0.2483 0.1246 0.8553 1.0
Zn Zn1 4 0.1956 0.0528 0.2873 1.0
Ag Ag2 4 0.2372 0.7394 0.1589 1.0
C C3 4 0.1820 0.1795 0.4696 1.0
C C4 4 0.2019 0.5895 0.5185 1.0
C C5 4 0.2448 0.6235 0.8828 1.0
C C6 4 0.4945 0.5819 0.2432 1.0
S S7 4 0.1502 0.2483 0.5501 1.0
S S8 4 0.2649 0.7189 0.9130 1.0
S S9 4 0.3235 0.5937 0.2528 1.0
S S10 4 0.3916 0.6271 0.6769 1.0
N N11 4 0.0694 0.5620 0.4082 1.0
N N12 4 0.2072 0.1324 0.4124 1.0
N N13 4 0.2217 0.5559 0.8593 1.0
N N14 4 0.3841 0.0739 0.2614 1.0
]
|
[0.686,0.25,0.448,0.339,0.475,0.48,0.161,0.286,0.689,0.26,0.479,0.428,0.118,0.261,0.209,0.266,0.34,0.525,0.897,0.427,1.0,0.978,0.836,0.733,0.723,0.685,0.604,0.541,0.541,0.531,0.52,0.502,0.499,0.461,0.448,0.423,0.41,0.408,0.394,0.38]
|
COD
|
2242624
|
FeN4
|
data_[Fe1N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.4473]
_cell_length_b [3.4688]
_cell_length_c [3.5054]
_cell_angle_alpha [73.7319]
_cell_angle_beta [69.7936]
_cell_angle_gamma [88.6100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeN4]
_chemical_formula_sum '[Fe1 N4]'
_cell_volume [26.7217]
_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
[
Fe Fe0 1 0.5000 0.0000 0.0000 1.0
N N1 2 0.0740 0.6910 0.8610 1.0
N N2 2 0.3520 0.6540 0.4850 1.0
]
|
[0.651,0.797,0.315,0.5,0.44,0.557,0.647,0.971,0.504,0.966,0.867,0.927,0.93,0.818,0.648,0.949,-100,-100,-100,-100,1.0,0.777,0.768,0.747,0.654,0.42,0.354,0.353,0.335,0.334,0.272,0.189,0.151,0.079,0.058,0.028,-100,-100,-100,-100]
|
COD
|
2013398
|
C5N6O5
|
data_[C20N24O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.8530]
_cell_length_b [8.7910]
_cell_length_c [12.2290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [C5N6O5]
_chemical_formula_sum '[C20 N24 O20]'
_cell_volume [844.2379]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0203 0.8090 0.9389 1.0
C C1 4 0.0294 0.2875 0.1538 1.0
C C2 4 0.0433 0.8479 0.4422 1.0
C C3 4 0.0545 0.1828 0.6170 1.0
C C4 4 0.0635 0.0288 0.5821 1.0
N N5 4 0.0427 0.6600 0.3225 1.0
N N6 4 0.0832 0.9050 0.9835 1.0
N N7 4 0.1255 0.1929 0.7121 1.0
N N8 4 0.1383 0.9470 0.6545 1.0
N N9 4 0.1617 0.7591 0.4764 1.0
N N10 4 0.1663 0.3473 0.2211 1.0
O O11 4 0.0027 0.4836 0.0143 1.0
O O12 4 0.1614 0.6399 0.4021 1.0
O O13 4 0.1779 0.0484 0.7373 1.0
O O14 4 0.1804 0.2959 0.3130 1.0
O O15 4 0.2434 0.5567 0.6807 1.0
]
|
[0.288,0.32,0.349,0.397,0.42,0.27,0.305,0.332,0.377,0.42,0.251,0.186,0.406,0.362,0.434,0.66,0.664,0.554,0.196,0.453,1.0,0.943,0.7,0.617,0.597,0.564,0.521,0.449,0.394,0.337,0.32,0.287,0.283,0.264,0.263,0.26,0.256,0.254,0.243,0.228]
|
COD
|
4111935
|
Ge2In6O9Pt
|
data_[In24Ge8Pt4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.0600]
_cell_length_b [10.0600]
_cell_length_c [10.0600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [In6Ge2PtO9]
_chemical_formula_sum '[In24 Ge8 Pt4 O36]'
_cell_volume [1018.1082]
_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
[
In In0 24 0.0000 0.0000 0.2606 1.0
Ge Ge1 8 0.2500 0.2500 0.2500 1.0
Pt Pt2 4 0.0000 0.0000 0.0000 1.0
O O3 32 0.1494 0.1494 0.3506 1.0
O O4 4 0.0000 0.0000 0.5000 1.0
]
|
[0.839,0.712,0.712,0.342,0.931,0.521,0.678,0.342,0.433,0.931,0.678,0.521,0.396,0.737,0.961,0.801,0.169,0.57,0.801,0.862,1.0,0.976,0.639,0.504,0.257,0.161,0.106,0.099,0.076,0.06,0.049,0.036,0.034,0.03,0.019,0.016,0.015,0.015,0.005,0.005]
|
COD
|
2016995
|
Ga2MgSc2
|
data_[Mg2Sc4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.1577]
_cell_length_b [7.1577]
_cell_length_c [3.9166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mg(ScGa)2]
_chemical_formula_sum '[Mg2 Sc4 Ga4]'
_cell_volume [200.6579]
_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 0.0000 0.0000 0.0000 1.0
Sc Sc1 4 0.1731 0.6731 0.5000 1.0
Ga Ga2 4 0.1252 0.3748 0.0000 1.0
]
|
[0.276,0.402,0.494,0.567,0.567,0.939,0.573,0.573,0.639,0.137,0.68,0.944,0.792,0.998,0.745,0.696,0.309,0.288,0.943,0.585,1.0,0.496,0.325,0.308,0.283,0.206,0.203,0.195,0.189,0.186,0.184,0.182,0.136,0.133,0.113,0.112,0.111,0.105,0.101,0.09]
|
COD
|
2243688
|
HoKMo2O8
|
data_[K4Ho4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.0770]
_cell_length_b [18.1610]
_cell_length_c [7.9340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [KHo(MoO4)2]
_chemical_formula_sum '[K4 Ho4 Mo8 O32]'
_cell_volume [731.5418]
_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 0.2710 0.2500 1.0
Ho Ho1 4 0.0000 0.4942 0.7500 1.0
Mo Mo2 8 0.0209 0.1018 0.5161 1.0
O O3 8 0.1095 0.1894 0.9773 1.0
O O4 8 0.2300 0.1008 0.3389 1.0
O O5 8 0.2417 0.0939 0.6923 1.0
O O6 8 0.2497 0.4658 0.5059 1.0
]
|
[0.217,0.679,0.667,0.255,0.521,0.452,0.393,0.83,0.927,0.72,0.426,0.922,0.627,0.964,0.615,0.249,0.868,0.404,0.801,0.749,1.0,0.916,0.85,0.83,0.665,0.589,0.588,0.587,0.549,0.526,0.492,0.465,0.437,0.413,0.388,0.382,0.326,0.324,0.285,0.274]
|
COD
|
2022878
|
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 [9.8420]
_cell_length_b [8.7061]
_cell_length_c [10.7364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsI4]
_chemical_formula_sum '[Cs4 I16]'
_cell_volume [829.0878]
_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 0.2211 0.1221 0.3072 1.0
I I1 4 0.0515 0.6465 0.9976 1.0
I I2 4 0.1738 0.5061 0.4523 1.0
I I3 4 0.3851 0.7121 0.3945 1.0
I I4 4 0.4384 0.0925 0.6863 1.0
]
|
[0.472,0.295,0.389,0.41,0.429,0.438,0.584,0.629,0.97,0.393,0.76,0.699,0.79,0.665,0.742,0.63,0.805,0.773,0.371,0.736,1.0,0.979,0.86,0.762,0.638,0.602,0.592,0.52,0.515,0.487,0.479,0.475,0.433,0.43,0.425,0.415,0.413,0.365,0.347,0.345]
|
COD
|
2237421
|
Cr4H6O15
|
data_[Cr8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.9765]
_cell_length_b [7.6431]
_cell_length_c [9.3451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Cr4O15]
_chemical_formula_sum '[Cr8 O30]'
_cell_volume [640.8032]
_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
[
Cr Cr0 2 0.1217 0.0703 0.6763 1.0
Cr Cr1 2 0.4411 0.1069 0.0571 1.0
Cr Cr2 2 0.4422 0.4426 0.8319 1.0
Cr Cr3 2 0.7848 0.4292 0.7983 1.0
O O4 2 0.0967 0.4158 0.0652 1.0
O O5 2 0.1024 0.2084 0.5473 1.0
O O6 2 0.1342 0.1693 0.8278 1.0
O O7 2 0.2882 0.0642 0.1542 1.0
O O8 2 0.3119 0.4178 0.3197 1.0
O O9 2 0.4224 0.3239 0.9907 1.0
O O10 2 0.4312 0.3165 0.7003 1.0
O O11 2 0.4560 0.0249 0.4295 1.0
O O12 2 0.5891 0.0957 0.1545 1.0
O O13 2 0.6117 0.4524 0.3324 1.0
O O14 2 0.7792 0.3587 0.6374 1.0
O O15 2 0.7959 0.0995 0.4169 1.0
O O16 2 0.8015 0.2744 0.9121 1.0
O O17 2 0.9211 0.4362 0.3196 1.0
O O18 2 0.9807 0.0612 0.1705 1.0
]
|
[0.391,0.391,0.827,0.241,0.235,0.268,0.274,0.335,0.248,0.335,0.356,0.351,0.688,0.529,0.705,0.705,0.439,0.356,0.447,0.688,1.0,0.798,0.628,0.493,0.467,0.412,0.403,0.372,0.354,0.353,0.309,0.304,0.292,0.286,0.279,0.277,0.269,0.268,0.268,0.262]
|
COD
|
2206344
|
LaMg2
|
data_[La8Mg16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.8100]
_cell_length_b [8.8100]
_cell_length_c [8.8100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LaMg2]
_chemical_formula_sum '[La8 Mg16]'
_cell_volume [683.7978]
_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
[
La La0 8 0.0000 0.0000 0.5000 1.0
Mg Mg1 16 0.1250 0.1250 0.1250 1.0
]
|
[0.455,0.986,0.498,0.659,0.938,0.6,0.859,0.829,0.6,0.392,0.829,0.938,0.788,-100,-100,-100,-100,-100,-100,-100,1.0,0.977,0.738,0.612,0.463,0.461,0.322,0.279,0.181,0.137,0.133,0.12,0.0,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2007896
|
NaNiO9P3
|
data_[Na8Ni8P24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [Pcca]
_cell_length_a [13.7340]
_cell_length_b [10.5430]
_cell_length_c [9.8300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [NaNi(PO3)3]
_chemical_formula_sum '[Na8 Ni8 P24 O72]'
_cell_volume [1423.3600]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1245 0.2483 0.9871 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
Ni Ni2 4 0.2500 0.5000 0.0285 1
P P3 8 0.1016 0.4745 0.2854 1
P P4 8 0.1254 0.2524 0.4540 1
P P5 8 0.1478 0.0446 0.2630 1
O O6 8 0.0526 0.1766 0.5285 1
O O7 8 0.0651 0.3521 0.3671 1
O O8 8 0.0893 0.0833 0.1437 1
O O9 8 0.1085 0.0481 0.8617 1
O O10 8 0.1499 0.4318 0.1600 1
O O11 8 0.1529 0.4390 0.8796 1
O O12 8 0.1800 0.1700 0.3422 1
O O13 8 0.2027 0.3178 0.5310 1
O O14 4 0.0000 0.4616 0.7500 1
O O15 4 0.2500 0.0000 0.2051 1
]
|
[0.378,0.187,0.973,0.48,0.725,0.264,0.863,0.288,0.542,0.742,0.236,0.705,0.765,0.928,0.812,0.406,0.812,0.541,0.755,0.503,1.0,0.815,0.772,0.727,0.688,0.65,0.507,0.455,0.446,0.445,0.415,0.386,0.384,0.366,0.34,0.333,0.325,0.302,0.293,0.286]
|
COD
|
2007532
|
CoO7P2Zn
|
data_[Zn4Co4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [6.9810]
_cell_length_b [8.3340]
_cell_length_c [9.0029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnCoP2O7]
_chemical_formula_sum '[Zn4 Co4 P8 O28]'
_cell_volume [480.2957]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2991 0.0582 0.1746 1
Co Co1 4 0.2324 0.0698 0.6101 1
P P2 4 0.0590 0.7331 0.2403 1
P P3 4 0.4688 0.7269 0.5318 1
O O4 4 0.0242 0.5979 0.1180 1
O O5 4 0.1074 0.6103 0.6847 1
O O6 4 0.1189 0.2408 0.2029 1
O O7 4 0.2512 0.6750 0.3980 1
O O8 4 0.3754 0.2359 0.0480 1
O O9 4 0.4487 0.6128 0.1038 1
O O10 4 0.4821 0.0904 0.8467 1
]
|
[0.334,0.65,0.33,0.633,0.477,0.748,0.329,0.794,0.698,0.634,0.393,0.839,0.775,0.547,0.391,0.631,0.696,0.748,0.466,0.59,1.0,0.838,0.832,0.811,0.737,0.697,0.638,0.61,0.589,0.553,0.549,0.547,0.546,0.525,0.525,0.519,0.481,0.477,0.468,0.458]
|
COD
|
2017268
|
Br6Cr2H18N6
|
data_[Cr2H18Br6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9697]
_cell_length_b [6.8410]
_cell_length_c [9.9092]
_cell_angle_alpha [86.1840]
_cell_angle_beta [87.3000]
_cell_angle_gamma [84.2930]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrH9(BrN)3]
_chemical_formula_sum '[Cr2 H18 Br6 N6]'
_cell_volume [401.4462]
_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
[
Cr Cr0 1 0.0000 0.5000 0.5000 1.0
Cr Cr1 1 0.5000 0.0000 0.0000 1.0
H H2 2 0.0970 0.4680 0.2530 1.0
H H3 2 0.1140 0.1570 0.5930 1.0
H H4 2 0.1460 0.8470 0.9660 1.0
H H5 2 0.2490 0.2710 0.6510 1.0
H H6 2 0.2520 0.5990 0.3030 1.0
H H7 2 0.2720 0.8540 0.8440 1.0
H H8 2 0.2800 0.4000 0.3310 1.0
H H9 2 0.3090 0.2130 0.5220 1.0
H H10 2 0.3240 0.7060 0.9470 1.0
Br Br11 2 0.2616 0.3070 0.9259 1.0
Br Br12 2 0.2671 0.7117 0.5861 1.0
Br Br13 2 0.2900 0.9934 0.2255 1.0
N N14 2 0.1788 0.4956 0.3136 1.0
N N15 2 0.1954 0.2491 0.5726 1.0
N N16 2 0.2714 0.8282 0.9266 1.0
]
|
[0.368,0.351,0.458,0.512,0.334,0.589,0.589,0.344,0.251,0.339,0.52,0.225,0.345,0.585,0.254,0.609,0.705,0.429,0.422,0.695,1.0,0.883,0.799,0.57,0.548,0.524,0.52,0.507,0.498,0.488,0.475,0.458,0.426,0.425,0.407,0.394,0.371,0.354,0.342,0.33]
|
COD
|
2239529
|
Cl3EuH12O6
|
data_[Eu2H24Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.9290]
_cell_length_b [6.5322]
_cell_length_c [12.0883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.2354]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [EuH12(ClO2)3]
_chemical_formula_sum '[Eu2 H24 Cl6 O12]'
_cell_volume [498.4743]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 2 0.5000 0.1509 0.2500 1.0
H H1 4 0.0560 0.0840 0.1540 1.0
H H2 4 0.1670 0.0630 0.7340 1.0
H H3 4 0.1740 0.4540 0.1730 1.0
H H4 4 0.2480 0.4800 0.6190 1.0
H H5 4 0.3390 0.3190 0.9910 1.0
H H6 4 0.4690 0.2650 0.4490 1.0
Cl Cl7 4 0.3185 0.1653 0.5584 1.0
Cl Cl8 2 0.0000 0.3761 0.7500 1.0
O O9 4 0.1745 0.0484 0.2184 1.0
O O10 4 0.2329 0.4256 0.1457 1.0
O O11 4 0.4546 0.3002 0.0605 1.0
]
|
[0.529,0.579,0.664,0.462,0.347,0.462,0.347,0.415,0.428,0.638,0.625,0.374,0.811,0.444,0.701,0.528,0.374,0.772,0.999,0.303,1.0,0.684,0.619,0.596,0.587,0.576,0.565,0.548,0.548,0.517,0.494,0.491,0.486,0.481,0.451,0.445,0.429,0.423,0.414,0.408]
|
COD
|
2020011
|
KS2Tb
|
data_[K3Tb3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0523]
_cell_length_b [4.0523]
_cell_length_c [21.8850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KTbS2]
_chemical_formula_sum '[K3 Tb3 S6]'
_cell_volume [311.2292]
_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 3 0.0000 0.0000 0.0000 1.0
Tb Tb1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2346 1.0
]
|
[0.77,0.791,0.761,0.93,0.874,0.363,0.893,0.516,0.581,0.972,0.725,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.722,0.591,0.385,0.341,0.26,0.215,0.189,0.136,0.125,0.104,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2105138
|
CCu2O5
|
data_[Cu8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [2.9827]
_cell_length_b [9.0153]
_cell_length_c [12.3091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2CO5]
_chemical_formula_sum '[Cu8 C4 O20]'
_cell_volume [325.4919]
_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 0.0241 0.5108 0.2894 1.0
Cu Cu1 4 0.4004 0.7371 0.1071 1.0
C C2 4 0.4832 0.7139 0.8636 1.0
O O3 4 0.0710 0.1049 0.3550 1.0
O O4 4 0.1220 0.1167 0.9280 1.0
O O5 4 0.2770 0.6525 0.9350 1.0
O O6 4 0.4254 0.6448 0.7707 1.0
O O7 4 0.4730 0.1443 0.1310 1.0
]
|
[0.734,0.734,0.734,0.734,0.862,0.862,0.862,0.233,0.233,0.444,0.444,0.34,0.34,0.937,0.937,0.363,0.784,0.273,0.273,0.784,1.0,0.993,0.988,0.981,0.778,0.769,0.545,0.499,0.469,0.392,0.385,0.373,0.358,0.355,0.349,0.313,0.301,0.296,0.292,0.282]
|
COD
|
2232490
|
Al4Na7O32P9
|
data_[Na14Al8P18O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [14.0540]
_cell_length_b [14.0540]
_cell_length_c [6.1718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Na7Al4P9O32]
_chemical_formula_sum '[Na14 Al8 P18 O64]'
_cell_volume [1219.0226]
_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 8 0.0775 0.2586 0.4069 1.0
Na Na1 4 0.0000 0.5000 0.1844 1.0
Na Na2 2 0.0000 0.0000 0.5000 1.0
Al Al3 8 0.1222 0.8210 0.1375 1.0
P P4 8 0.0383 0.2999 0.8996 1.0
P P5 8 0.1275 0.7579 0.6501 1.0
P P6 2 0.0000 0.0000 0.0000 1.0
O O7 8 0.0109 0.7442 0.0933 1.0
O O8 8 0.0420 0.6868 0.7118 1.0
O O9 8 0.0525 0.9315 0.1522 1.0
O O10 8 0.0728 0.3994 0.9400 1.0
O O11 8 0.0968 0.8074 0.4425 1.0
O O12 8 0.1125 0.2362 0.7962 1.0
O O13 8 0.1372 0.8315 0.8279 1.0
O O14 8 0.1948 0.7114 0.1209 1.0
]
|
[0.281,0.386,0.415,0.415,0.523,0.571,0.929,0.929,0.413,0.413,0.562,0.562,0.605,0.29,0.902,0.902,0.76,0.633,0.633,0.751,1.0,0.42,0.288,0.286,0.283,0.278,0.269,0.265,0.263,0.262,0.26,0.257,0.252,0.23,0.228,0.228,0.218,0.214,0.214,0.203]
|
COD
|
2312284
|
ClH26NaO13
|
data_[Na4Cl4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4030]
_cell_length_b [11.8820]
_cell_length_c [10.9050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaClO13]
_chemical_formula_sum '[Na4 Cl4 O52]'
_cell_volume [1286.2882]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1.0
Na Na1 2 0.0000 0.0000 0.5000 1.0
Cl Cl2 4 0.0935 0.5000 0.6919 1.0
O O3 8 0.0051 0.1494 0.6503 1.0
O O4 8 0.0192 0.3424 0.8728 1.0
O O5 8 0.1477 0.1397 0.9944 1.0
O O6 8 0.1555 0.3374 0.4841 1.0
O O7 8 0.2407 0.2536 0.2477 1.0
O O8 4 0.1066 0.0000 0.2434 1.0
O O9 4 0.1936 0.5000 0.0879 1.0
O O10 4 0.2379 0.0000 0.6261 1.0
]
|
[0.848,0.596,0.762,0.731,0.94,0.967,0.983,0.934,0.755,0.854,0.56,0.421,0.313,0.79,0.931,0.455,0.581,0.99,0.947,0.875,1.0,0.896,0.845,0.826,0.795,0.752,0.74,0.625,0.612,0.599,0.556,0.541,0.529,0.521,0.487,0.486,0.438,0.436,0.367,0.339]
|
COD
|
2020008
|
RbS2Sc
|
data_[Rb3Sc3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8299]
_cell_length_b [3.8299]
_cell_length_c [22.6560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbScS2]
_chemical_formula_sum '[Rb3 Sc3 S6]'
_cell_volume [287.7986]
_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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1.0
Sc Sc1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2281 1.0
]
|
[0.777,0.844,0.781,0.995,0.839,0.711,0.372,0.545,0.617,0.938,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.702,0.538,0.347,0.193,0.186,0.114,0.065,0.036,0.003,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2223288
|
Fe5Nd3O12
|
data_[Nd24Fe40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.6128]
_cell_length_b [12.6128]
_cell_length_c [12.6128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Nd3Fe5O12]
_chemical_formula_sum '[Nd24 Fe40 O96]'
_cell_volume [2006.4786]
_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
[
Nd Nd0 24 0.0000 0.2500 0.1250 1.0
Fe Fe1 24 0.0000 0.2500 0.3750 1.0
Fe Fe2 16 0.0000 0.0000 0.0000 1.0
O O3 96 0.0293 0.0531 0.6493 1.0
]
|
[0.971,0.971,0.971,0.971,0.971,0.971,0.971,0.971,0.971,0.65,0.65,0.65,0.65,0.65,0.65,0.604,0.604,0.387,0.387,0.604,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,0.789,0.789,0.789,0.789,0.789,0.789,0.71,0.71,0.71,0.71,0.71]
|
COD
|
2242025
|
H6N2O2Rb2
|
data_[Rb8H24N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [Pnma]
_cell_length_a [7.3957]
_cell_length_b [4.0932]
_cell_length_c [18.1873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbH3NO]
_chemical_formula_sum '[Rb8 H24 N8 O8]'
_cell_volume [550.5674]
_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
[
Rb Rb0 4 0.1120 0.2500 0.4208 1.0
Rb Rb1 4 0.2439 0.2500 0.2120 1.0
H H2 8 0.2390 0.0700 0.0590 1.0
H H3 4 0.0400 0.2500 0.8640 1.0
H H4 4 0.0800 0.2500 0.0280 1.0
H H5 4 0.0800 0.2500 0.7850 1.0
H H6 4 0.2200 0.2500 0.8400 1.0
N N7 8 0.0940 0.1500 0.8327 0.5
N N8 4 0.1843 0.2500 0.0290 1.0
O O9 4 0.0133 0.7500 0.3206 1.0
O O10 4 0.1266 0.2500 0.6175 1.0
]
|
[0.39,0.511,0.303,0.894,0.614,0.891,0.326,0.774,0.514,0.85,0.915,0.517,0.44,0.569,0.808,0.781,0.143,0.41,0.679,0.52,1.0,0.826,0.817,0.708,0.682,0.601,0.559,0.526,0.497,0.481,0.475,0.439,0.411,0.379,0.341,0.33,0.329,0.326,0.319,0.319]
|
COD
|
2013395
|
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 [6.4480]
_cell_length_b [7.5660]
_cell_length_c [9.4760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KPH3O4F]
_chemical_formula_sum '[K4 P4 H12 O16 F4]'
_cell_volume [453.4297]
_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 0.1544 0.7268 0.0453 1.0
P P1 4 0.3837 0.2059 0.1698 1.0
H H2 4 0.1010 0.0160 0.2480 1.0
H H3 4 0.3640 0.1670 0.4820 1.0
H H4 4 0.3970 0.5100 0.3380 1.0
O O5 4 0.2012 0.0784 0.1288 1.0
O O6 4 0.3578 0.1329 0.5631 1.0
O O7 4 0.4038 0.6182 0.3520 1.0
O O8 4 0.4090 0.2209 0.8199 1.0
F F9 4 0.0338 0.5263 0.8157 1.0
]
|
[0.708,0.775,0.452,0.686,0.631,0.952,0.409,0.451,0.753,0.663,0.828,0.856,0.407,0.86,0.508,0.963,0.986,0.718,0.655,0.923,1.0,0.957,0.944,0.752,0.683,0.624,0.576,0.574,0.573,0.565,0.558,0.555,0.55,0.529,0.519,0.515,0.512,0.506,0.505,0.479]
|
COD
|
1560822
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7170]
_cell_length_b [8.8840]
_cell_length_c [12.9120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [999.8882]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2224 0.6909 0.0015 1.0
P P1 4 0.0099 0.0066 0.7026 1.0
P P2 4 0.1854 0.2446 0.5000 1.0
P P3 4 0.2524 0.0466 0.1655 1.0
P P4 4 0.2758 0.0517 0.8359 1.0
P P5 4 0.4918 0.5034 0.8280 1.0
O O6 4 0.0306 0.1860 0.9936 1.0
O O7 4 0.0851 0.6197 0.8519 1.0
O O8 4 0.0871 0.0691 0.2065 1.0
O O9 4 0.0879 0.6166 0.1494 1.0
O O10 4 0.1321 0.1007 0.7705 1.0
O O11 4 0.2088 0.0807 0.4990 1.0
O O12 4 0.2673 0.5964 0.3840 1.0
O O13 4 0.2761 0.1928 0.1007 1.0
O O14 4 0.2798 0.5939 0.6094 1.0
O O15 4 0.2962 0.1864 0.9127 1.0
O O16 4 0.3611 0.0793 0.2597 1.0
O O17 4 0.4140 0.0832 0.7639 1.0
O O18 4 0.4163 0.6157 0.1226 1.0
O O19 4 0.4220 0.6246 0.8883 1.0
]
|
[0.27,0.275,0.341,0.272,0.344,0.673,0.572,0.466,0.525,0.668,0.524,0.46,0.476,0.226,0.634,0.473,0.915,0.481,0.675,0.706,1.0,0.696,0.644,0.588,0.573,0.534,0.534,0.5,0.484,0.457,0.414,0.411,0.411,0.4,0.374,0.361,0.352,0.344,0.343,0.343]
|
COD
|
2017727
|
Cs3In3O16P4
|
data_[Cs12In12P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.4370]
_cell_length_b [10.0498]
_cell_length_c [9.9473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3In3(PO4)4]
_chemical_formula_sum '[Cs12 In12 P16 O64]'
_cell_volume [1642.6283]
_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 0.1122 0.4439 0.6856 1.0
Cs Cs1 4 0.2500 0.2500 0.0000 1.0
In In2 8 0.1469 0.1815 0.3305 1.0
In In3 4 0.0000 0.0838 0.7500 1.0
P P4 8 0.0105 0.2153 0.0614 1.0
P P5 8 0.1994 0.0839 0.6450 1.0
O O6 8 0.0297 0.0829 0.3855 1.0
O O7 8 0.0362 0.2089 0.9149 1.0
O O8 8 0.0600 0.3163 0.4242 1.0
O O9 8 0.0854 0.2504 0.1473 1.0
O O10 8 0.1167 0.1346 0.6868 1.0
O O11 8 0.2069 0.0809 0.4912 1.0
O O12 8 0.2137 0.0558 0.2029 1.0
O O13 8 0.2337 0.3265 0.2951 1.0
]
|
[0.663,0.632,0.546,0.625,0.515,0.7,0.325,0.794,0.83,0.675,0.466,0.32,0.726,0.582,0.661,0.469,0.465,0.325,0.591,0.747,1.0,0.765,0.686,0.68,0.591,0.547,0.498,0.489,0.451,0.444,0.428,0.405,0.39,0.387,0.386,0.379,0.368,0.356,0.331,0.299]
|
COD
|
2013240
|
Cl18KNb6Y
|
data_[K3Y3Nb18Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
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 [9.2527]
_cell_length_b [9.2527]
_cell_length_c [25.4100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KY(NbCl3)6]
_chemical_formula_sum '[K3 Y3 Nb18 Cl54]'
_cell_volume [1883.9625]
_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 0.2223 0.5
Y Y1 3 -0.0000 0.0000 0.5000 1.0
Nb Nb2 18 0.0407 0.8417 0.0468 1.0
Cl Cl3 18 0.0336 0.7846 0.4405 1.0
Cl Cl4 18 0.0477 0.8142 0.8896 1.0
Cl Cl5 18 0.0547 0.8084 0.6674 1.0
]
|
[0.74,0.524,0.914,0.617,0.23,0.743,0.771,0.87,0.724,0.78,0.457,0.703,0.557,0.588,0.352,0.556,0.762,0.826,0.976,0.914,1.0,0.973,0.897,0.34,0.263,0.254,0.217,0.208,0.172,0.164,0.162,0.159,0.153,0.145,0.144,0.137,0.131,0.121,0.115,0.104]
|
COD
|
2240484
|
F2O6S2Xe
|
data_[S8Xe4O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
Xe 2.6000 2.16 0.6200
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 [6.7060]
_cell_length_b [13.2370]
_cell_length_c [9.6712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [S2Xe(O3F)2]
_chemical_formula_sum '[S8 Xe4 O24 F8]'
_cell_volume [685.2003]
_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
[
S S0 4 0.0877 0.5374 0.7537 1.0
S S1 4 0.3813 0.2007 0.7077 1.0
Xe Xe2 4 0.2748 0.6274 0.2739 1.0
O O3 4 0.0698 0.6246 0.6629 1.0
O O4 4 0.1352 0.5314 0.3717 1.0
O O5 4 0.1376 0.5430 0.9174 1.0
O O6 4 0.3484 0.1868 0.5501 1.0
O O7 4 0.4068 0.1177 0.8095 1.0
O O8 4 0.4168 0.7220 0.1743 1.0
F F9 4 0.1465 0.2416 0.1597 1.0
F F10 4 0.3010 0.0266 0.2802 1.0
]
|
[0.149,0.428,0.379,0.333,0.642,0.708,0.407,0.432,0.784,0.663,0.646,0.707,0.612,0.686,0.425,0.437,0.822,0.927,0.723,0.32,1.0,0.412,0.402,0.336,0.323,0.306,0.302,0.297,0.285,0.284,0.268,0.267,0.242,0.231,0.225,0.214,0.211,0.204,0.202,0.202]
|
COD
|
2300698
|
BBi4ClO7
|
data_[Bi4B1Cl1O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8808]
_cell_length_b [3.9277]
_cell_length_c [13.0981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Bi4BClO7]
_chemical_formula_sum '[Bi4 B1 Cl1 O7]'
_cell_volume [199.6493]
_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
[
Bi Bi0 4 0.0000 0.0000 0.3463 1.0
Cl Cl1 2 0.0000 0.0000 0.0000 0.5
B B2 2 0.0000 0.0000 0.0000 0.5
O O3 8 0.0000 0.1840 0.0920 0.125
O O4 4 0.0000 0.0000 0.0944 0.25
O O5 4 0.0000 0.3630 0.0000 0.25
O O6 4 0.0000 0.5000 0.2526 1.0
]
|
[0.633,0.934,0.392,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,1.0,0.0,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
1562003
|
B5LiNa2O14P2
|
data_[Na4Li2B10P4O28]
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
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 [P2_1/m]
_cell_length_a [8.2080]
_cell_length_b [9.1510]
_cell_length_c [8.3490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2LiB5(PO7)2]
_chemical_formula_sum '[Na4 Li2 B10 P4 O28]'
_cell_volume [565.0273]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1659 0.7500 0.0417 1.0
Na Na1 2 0.3966 0.7500 0.4650 1.0
Li Li2 2 0.0144 0.2500 0.7154 1.0
B B3 2 0.0510 0.7500 0.6506 1.0
B B4 2 0.2656 0.2500 0.5453 1.0
B B5 2 0.2806 0.2500 0.0982 1.0
B B6 2 0.3895 0.7500 0.8005 1.0
B B7 2 0.4151 0.2500 0.8845 1.0
P P8 4 0.1534 0.0576 0.2731 1.0
O O9 4 0.0322 0.6182 0.7508 1.0
O O10 4 0.1555 0.6040 0.2673 1.0
O O11 4 0.1859 0.1187 0.1168 1.0
O O12 4 0.2981 0.1179 0.4514 1.0
O O13 2 0.0849 0.2500 0.5273 1.0
O O14 2 0.2274 0.7500 0.6582 1.0
O O15 2 0.2656 0.2500 0.9166 1.0
O O16 2 0.4104 0.2500 0.7209 1.0
O O17 2 0.4119 0.7500 0.9757 1.0
O O18 2 0.4630 0.2500 0.2318 1.0
]
|
[0.263,0.518,0.842,0.55,0.289,0.708,0.437,0.261,0.289,0.499,0.345,0.72,0.342,0.171,0.571,0.553,0.504,0.254,0.803,0.344,1.0,0.971,0.927,0.573,0.505,0.498,0.43,0.409,0.405,0.367,0.359,0.351,0.326,0.318,0.294,0.293,0.29,0.283,0.271,0.265]
|
COD
|
2218321
|
KO12P4Y
|
data_[K2Y2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.2244]
_cell_length_b [8.2825]
_cell_length_c [7.8540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KY(PO3)4]
_chemical_formula_sum '[K2 Y2 P8 O24]'
_cell_volume [469.7372]
_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 0.2703 0.4566 0.7188 1.0
Y Y1 2 0.2370 0.7590 0.2424 1.0
P P2 2 0.0018 0.9085 0.6191 1.0
P P3 2 0.0994 0.1755 0.0978 1.0
P P4 2 0.3839 0.0114 0.6008 1.0
P P5 2 0.4367 0.3830 0.0947 1.0
O O6 2 0.0076 0.7991 0.7841 1.0
O O7 2 0.0239 0.2062 0.9224 1.0
O O8 2 0.0337 0.8109 0.4652 1.0
O O9 2 0.0880 0.0105 0.1732 1.0
O O10 2 0.1660 0.5100 0.3846 1.0
O O11 2 0.1755 0.0225 0.6593 1.0
O O12 2 0.3126 0.2261 0.1093 1.0
O O13 2 0.3212 0.5292 0.0721 1.0
O O14 2 0.3882 0.9535 0.4227 1.0
O O15 2 0.4264 0.8558 0.0387 1.0
O O16 2 0.4640 0.8706 0.7211 1.0
O O17 2 0.4742 0.1648 0.6486 1.0
]
|
[0.322,0.315,0.308,0.328,0.564,0.582,0.754,0.473,0.382,0.598,0.315,0.478,0.478,0.431,0.618,0.717,0.365,0.636,0.471,0.301,1.0,0.944,0.775,0.706,0.586,0.584,0.555,0.517,0.495,0.491,0.477,0.468,0.465,0.458,0.451,0.434,0.422,0.418,0.409,0.404]
|
COD
|
2014857
|
GdO8RbW2
|
data_[Rb4Gd4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Gd 1.2000 1.8000 1.0750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6953]
_cell_length_b [10.5017]
_cell_length_c [7.6064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.5040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbGd(WO4)2]
_chemical_formula_sum '[Rb4 Gd4 W8 O32]'
_cell_volume [649.6080]
_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 0.1985 0.7500 1.0
Gd Gd1 4 0.0000 0.2280 0.2500 1.0
W W2 8 0.1939 0.4988 0.2327 1.0
O O3 8 0.0228 0.3929 0.4703 1.0
O O4 8 0.1312 0.0767 0.1938 1.0
O O5 8 0.1869 0.4281 0.9367 1.0
O O6 8 0.2272 0.1577 0.6302 1.0
]
|
[0.519,0.343,0.495,0.832,0.636,0.54,0.715,0.373,0.853,0.533,0.908,0.669,0.878,0.913,0.679,0.878,0.42,0.884,0.42,0.813,1.0,0.934,0.815,0.745,0.729,0.698,0.548,0.476,0.475,0.378,0.353,0.353,0.353,0.341,0.324,0.307,0.289,0.282,0.274,0.272]
|
COD
|
2207461
|
Al5CePt3
|
data_[Ce4Al20Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [20.6510]
_cell_length_b [4.1381]
_cell_length_c [7.2842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeAl5Pt3]
_chemical_formula_sum '[Ce4 Al20 Pt12]'
_cell_volume [622.4779]
_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 0.1404 0.7500 0.3819 1.0
Al Al1 4 0.0077 0.2500 0.3696 1.0
Al Al2 4 0.0169 0.7500 0.1125 1.0
Al Al3 4 0.1175 0.7500 0.8564 1.0
Al Al4 4 0.2009 0.2500 0.6885 1.0
Al Al5 4 0.2084 0.2500 0.0745 1.0
Pt Pt6 4 0.0725 0.2500 0.6647 1.0
Pt Pt7 4 0.0841 0.2500 0.0765 1.0
Pt Pt8 4 0.2372 0.7500 0.8829 1.0
]
|
[0.271,0.191,0.556,0.333,0.762,0.291,0.822,0.592,0.875,0.816,0.49,0.197,0.995,0.933,0.376,0.508,0.772,0.777,0.279,0.548,1.0,0.666,0.56,0.488,0.475,0.32,0.317,0.25,0.233,0.227,0.178,0.152,0.152,0.146,0.141,0.132,0.13,0.122,0.122,0.121]
|
COD
|
2205613
|
CoH16N2O16P4
|
data_[Co1P4H16N2O16]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0670]
_cell_length_b [7.3680]
_cell_length_c [7.8520]
_cell_angle_alpha [81.2300]
_cell_angle_beta [70.6800]
_cell_angle_gamma [88.5400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoP4H16(NO8)2]
_chemical_formula_sum '[Co1 P4 H16 N2 O16]'
_cell_volume [381.1791]
_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 1 0.0000 0.5000 0.0000 1.0
P P1 2 0.1543 0.7428 0.2582 1.0
P P2 2 0.2590 0.2117 0.7428 1.0
H H3 2 0.1010 0.7070 0.6699 1.0
H H4 2 0.1200 0.8100 0.7910 1.0
H H5 2 0.2330 0.9660 0.0570 1.0
H H6 2 0.3370 0.3800 0.1750 1.0
H H7 2 0.3740 0.1800 0.1940 1.0
H H8 2 0.4210 0.2920 0.3145 1.0
H H9 2 0.4380 0.7300 0.4280 1.0
H H10 2 0.4576 0.6870 0.8790 1.0
N N11 2 0.4180 0.2914 0.2012 1.0
O O12 2 0.0602 0.7164 0.7815 1.0
O O13 2 0.0836 0.2331 0.6526 1.0
O O14 2 0.1916 0.6186 0.1155 1.0
O O15 2 0.2243 0.6754 0.4176 1.0
O O16 2 0.2456 0.0173 0.8417 1.0
O O17 2 0.2468 0.9382 0.1667 1.0
O O18 2 0.2489 0.3585 0.8583 1.0
O O19 2 0.4429 0.2397 0.5638 1.0
]
|
[0.205,0.381,0.308,0.324,0.284,0.415,0.283,0.473,0.578,0.533,0.354,0.6,0.272,0.638,0.875,0.556,0.574,0.526,0.344,0.28,1.0,0.929,0.856,0.84,0.655,0.533,0.507,0.507,0.481,0.481,0.46,0.432,0.419,0.414,0.404,0.396,0.395,0.382,0.376,0.375]
|
COD
|
2243618
|
Cl3MgTl
|
data_[Mg6Tl6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.0228]
_cell_length_b [7.0228]
_cell_length_c [17.4934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MgTlCl3]
_chemical_formula_sum '[Mg6 Tl6 Cl18]'
_cell_volume [747.1804]
_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 4 0.3333 0.6667 0.8404 1.0
Mg Mg1 2 0.0000 0.0000 0.0000 1.0
Tl Tl2 4 0.3333 0.6667 0.0900 1.0
Tl Tl3 2 0.0000 0.0000 0.2500 1.0
Cl Cl4 12 0.1664 0.3329 0.5815 1.0
Cl Cl5 6 0.0150 0.5075 0.7500 1.0
]
|
[0.34,0.578,0.282,0.709,0.369,0.685,0.399,0.496,0.346,0.964,0.623,0.446,0.278,0.788,0.571,0.721,0.702,0.234,0.776,0.678,1.0,0.79,0.502,0.444,0.39,0.38,0.37,0.34,0.256,0.231,0.178,0.175,0.159,0.158,0.157,0.15,0.146,0.134,0.121,0.12]
|
COD
|
2202292
|
Cl3CuH13O18
|
data_[Cu3H30Cl9O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [10.1659]
_cell_length_b [10.1659]
_cell_length_c [13.1601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [CuH10(ClO6)3]
_chemical_formula_sum '[Cu3 H30 Cl9 O54]'
_cell_volume [1177.8270]
_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
[
Cu Cu0 3 0.0000 0.7034 0.8333 1.0
H H1 6 0.0813 0.4670 0.8270 1.0
H H2 6 0.1000 0.3380 0.5997 1.0
H H3 6 0.1120 0.7400 0.6470 1.0
H H4 6 0.1520 0.3720 0.3857 1.0
H H5 6 0.1850 0.7510 0.9750 1.0
Cl Cl6 6 0.1790 0.5478 0.1449 1.0
Cl Cl7 3 0.0000 0.0840 0.8333 1.0
O O8 6 0.0179 0.1730 0.9203 1.0
O O9 6 0.0592 0.9265 0.5107 1.0
O O10 6 0.0663 0.4543 0.2197 1.0
O O11 6 0.1245 0.7775 0.7094 1.0
O O12 6 0.1263 0.4798 0.0462 1.0
O O13 6 0.1870 0.8015 0.9197 1.0
O O14 6 0.1916 0.6937 0.1465 1.0
O O15 6 0.2384 0.6816 0.4977 1.0
O O16 3 0.0000 0.4752 0.8333 1.0
O O17 3 0.0000 0.6720 0.3333 1.0
]
|
[0.225,0.236,0.27,0.457,0.392,0.392,0.706,0.427,0.481,0.427,0.334,0.667,0.378,0.334,0.462,0.371,0.487,0.298,0.487,0.7,1.0,0.769,0.754,0.306,0.227,0.22,0.192,0.125,0.125,0.125,0.124,0.12,0.118,0.113,0.111,0.096,0.095,0.092,0.09,0.086]
|
COD
|
2218991
|
LuO9P3
|
data_[Lu24P72O216]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [20.9106]
_cell_length_b [20.9106]
_cell_length_c [12.0859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Lu(PO3)3]
_chemical_formula_sum '[Lu24 P72 O216]'
_cell_volume [4576.5964]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 18 0.0319 0.2579 0.2365 1.0
Lu Lu1 3 0.0000 0.0000 0.0000 1.0
Lu Lu2 3 0.0000 0.0000 0.5000 1.0
P P3 18 0.0278 0.7538 0.0405 1.0
P P4 18 0.0285 0.8741 0.1721 1.0
P P5 18 0.0418 0.4969 0.1681 1.0
P P6 18 0.0825 0.1655 0.6476 1.0
O O7 18 0.0004 0.9151 0.1080 1.0
O O8 18 0.0012 0.7956 0.1196 1.0
O O9 18 0.0077 0.5535 0.7324 1.0
O O10 18 0.0096 0.3569 0.5912 1.0
O O11 18 0.0125 0.1511 0.7138 1.0
O O12 18 0.0206 0.7722 0.9253 1.0
O O13 18 0.0230 0.5563 0.1552 1.0
O O14 18 0.0236 0.9299 0.6058 1.0
O O15 18 0.0385 0.4529 0.0709 1.0
O O16 18 0.0594 0.8478 0.7083 1.0
O O17 18 0.0745 0.2101 0.5482 1.0
O O18 18 0.0907 0.1989 0.1959 1.0
]
|
[0.559,0.979,0.692,0.956,0.453,0.457,0.369,0.406,0.696,0.913,0.871,0.428,0.523,0.768,0.394,0.841,0.648,0.781,0.824,0.559,1.0,0.738,0.705,0.697,0.64,0.607,0.592,0.497,0.496,0.496,0.481,0.481,0.467,0.465,0.46,0.458,0.426,0.423,0.398,0.392]
|
COD
|
2238573
|
Mn3O12P3Sr
|
data_[Sr4Mn12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [10.2373]
_cell_length_b [13.8981]
_cell_length_c [6.6230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [SrMn3(PO4)3]
_chemical_formula_sum '[Sr4 Mn12 P12 O48]'
_cell_volume [942.3139]
_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 0.8940 1.0
Mn Mn1 8 0.2500 0.1323 0.2500 1.0
Mn Mn2 4 0.0000 0.0000 0.5000 1.0
P P3 8 0.2500 0.0735 0.7500 1.0
P P4 4 0.0000 0.2500 0.4071 1.0
O O5 16 0.1378 0.5000 0.6971 1.0
O O6 16 0.2044 0.3664 0.9274 1.0
O O7 8 0.0000 0.1604 0.5390 1.0
O O8 8 0.1174 0.2500 0.2602 1.0
]
|
[0.519,0.689,0.357,0.669,0.345,0.57,0.765,0.758,0.546,0.488,0.519,0.689,0.701,0.669,0.476,0.624,0.689,0.357,0.488,0.227,1.0,0.77,0.613,0.394,0.31,0.254,0.216,0.187,0.178,0.172,0.169,0.164,0.161,0.153,0.147,0.138,0.135,0.13,0.124,0.122]
|
COD
|
2007586
|
CB2ErRh2
|
data_[Er2B4Rh4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.6848]
_cell_length_b [3.6848]
_cell_length_c [10.5520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErB2Rh2C]
_chemical_formula_sum '[Er2 B4 Rh4 C2]'
_cell_volume [143.2724]
_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 1 0.0000 0.0000 0.0000 1
Er Er1 1 0.5000 0.5000 0.5000 1
B B2 1 0.0000 0.0000 0.3587 1
B B3 1 0.0000 0.0000 0.6413 1
B B4 1 0.5000 0.5000 0.8587 1
B B5 1 0.5000 0.5000 0.1413 1
Rh Rh6 1 0.0000 0.5000 0.2500 1
Rh Rh7 1 0.0000 0.5000 0.7500 1
Rh Rh8 1 0.5000 0.0000 0.2500 1
Rh Rh9 1 0.5000 0.0000 0.7500 1
C C10 1 0.0000 0.0000 0.5000 1
C C11 1 0.5000 0.5000 0.0000 1
]
|
[0.745,0.392,0.917,0.808,0.377,0.828,0.428,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.833,0.426,0.213,0.145,0.127,0.068,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2022877
|
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 [9.9340]
_cell_length_b [8.7538]
_cell_length_c [10.8339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsI4]
_chemical_formula_sum '[Cs4 I16]'
_cell_volume [850.2220]
_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 0.2218 0.1227 0.3067 1.0
I I1 4 0.0515 0.6456 0.9970 1.0
I I2 4 0.1736 0.5076 0.4521 1.0
I I3 4 0.3842 0.7110 0.3940 1.0
I I4 4 0.4387 0.0945 0.6845 1.0
]
|
[0.292,0.466,0.405,0.385,0.577,0.434,0.751,0.622,0.388,0.78,0.958,0.691,0.657,0.367,0.734,0.599,0.623,0.795,0.424,0.764,1.0,0.661,0.637,0.595,0.489,0.44,0.424,0.379,0.374,0.37,0.352,0.34,0.337,0.319,0.316,0.292,0.288,0.279,0.273,0.265]
|
COD
|
2300635
|
FFeO3Se
|
data_[Fe4Se4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
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 [4.9560]
_cell_length_b [5.2020]
_cell_length_c [12.3767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeSeO3F]
_chemical_formula_sum '[Fe4 Se4 O12 F4]'
_cell_volume [307.4810]
_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
[
Fe Fe0 4 0.3853 0.7419 0.9278 1.0
Se Se1 4 0.1836 0.6426 0.6655 1.0
O O2 4 0.0180 0.6240 0.3470 1.0
O O3 4 0.3832 0.5660 0.5762 1.0
O O4 4 0.4090 0.5750 0.7930 1.0
F F5 4 0.2603 0.0730 0.4893 1.0
]
|
[0.281,0.406,0.342,0.532,0.651,0.314,0.716,0.494,0.612,0.716,0.605,0.796,0.435,0.914,0.277,0.385,0.808,0.206,0.687,0.521,1.0,0.818,0.809,0.785,0.765,0.678,0.633,0.588,0.49,0.484,0.479,0.446,0.427,0.421,0.38,0.379,0.374,0.336,0.332,0.329]
|
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