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
|
2242352
|
EuKO9S2
|
data_[K3Eu3S6O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Eu 1.2000 1.8500 1.1985
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [6.9065]
_cell_length_b [6.9065]
_cell_length_c [12.7802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [KEuS2O9]
_chemical_formula_sum '[K3 Eu3 S6 O27]'
_cell_volume [527.9397]
_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 0.4602 0.6667 1.0
Eu Eu1 3 0.0000 0.4365 0.1667 1.0
S S2 6 0.0113 0.4548 0.4107 1.0
O O3 6 0.1254 0.6205 0.8490 1.0
O O4 6 0.1307 0.3896 0.9898 1.0
O O5 6 0.1328 0.6422 0.3379 1.0
O O6 6 0.1665 0.4132 0.4718 1.0
O O7 3 0.0000 0.0819 0.1667 1.0
]
|
[0.332,0.602,0.353,0.548,0.548,0.471,0.848,0.804,0.804,0.933,0.933,0.286,0.286,0.615,0.615,0.531,0.471,0.471,0.77,0.837,1.0,0.919,0.903,0.872,0.856,0.827,0.674,0.51,0.506,0.505,0.504,0.498,0.497,0.434,0.434,0.418,0.415,0.412,0.407,0.392]
|
COD
|
2104035
|
NaO6Si2Ti
|
data_[Na4Ti4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7070]
_cell_length_b [8.8735]
_cell_length_c [5.3023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaTi(SiO3)2]
_chemical_formula_sum '[Na4 Ti4 Si8 O24]'
_cell_volume [437.1751]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3017 0.2500 1.0
Ti Ti1 4 0.0000 0.0977 0.7500 1.0
Si Si2 8 0.2079 0.4108 0.7591 1.0
O O3 8 0.1169 0.0795 0.1458 1.0
O O4 8 0.1390 0.2469 0.6958 1.0
O O5 8 0.1479 0.4918 0.9847 1.0
]
|
[0.798,0.638,0.948,0.758,0.446,0.83,0.917,0.802,0.342,0.978,0.588,0.452,0.578,0.706,0.865,0.651,0.947,0.79,0.978,0.878,1.0,0.857,0.827,0.756,0.723,0.64,0.542,0.527,0.495,0.476,0.396,0.373,0.366,0.365,0.361,0.323,0.314,0.309,0.283,0.244]
|
COD
|
2016137
|
CaClH4O6Re
|
data_[Ca4Re4H16Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Re 1.9000 1.3500 0.7125
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 [Cmcm]
_cell_length_a [7.0090]
_cell_length_b [14.1480]
_cell_length_c [6.6560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaReH4ClO6]
_chemical_formula_sum '[Ca4 Re4 H16 Cl4 O24]'
_cell_volume [660.0311]
_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 0.4101 0.2500 1.0
Re Re1 4 0.0000 0.2427 0.7500 1.0
H H2 16 0.2360 0.0380 0.0390 1.0
Cl Cl3 4 0.0000 0.1166 0.2500 1.0
O O4 8 0.0000 0.3157 0.5423 1.0
O O5 8 0.1996 0.8284 0.2500 1.0
O O6 8 0.2028 0.5000 0.0000 1.0
]
|
[0.574,0.584,0.613,0.297,0.28,0.412,0.743,0.822,0.977,0.438,0.515,0.877,0.961,0.684,0.657,0.907,0.95,0.975,0.702,0.919,1.0,0.952,0.901,0.734,0.68,0.657,0.651,0.605,0.538,0.538,0.533,0.507,0.49,0.463,0.422,0.366,0.35,0.349,0.309,0.278]
|
COD
|
1560980
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.9800]
_cell_length_b [8.7580]
_cell_length_c [8.9760]
_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 [1020.3813]
_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 0.2233 0.3103 1.0
P P1 8 0.1642 0.2638 0.9502 1.0
P P2 4 0.0000 0.1864 0.7461 1.0
P P3 4 0.1747 0.5000 0.5000 1.0
P P4 4 0.2044 0.0000 0.5000 1.0
O O5 8 0.0938 0.2850 0.8125 1.0
O O6 8 0.1131 0.2737 0.0936 1.0
O O7 8 0.1199 0.4193 0.3818 1.0
O O8 8 0.1508 0.0864 0.3834 1.0
O O9 8 0.2184 0.1109 0.9151 1.0
O O10 8 0.2464 0.3879 0.9188 1.0
O O11 4 0.0000 0.0319 0.8125 1.0
O O12 4 0.0000 0.2098 0.5835 1.0
]
|
[0.272,0.673,0.708,0.476,0.316,0.994,0.712,0.743,0.345,0.219,0.446,0.674,0.268,0.749,0.338,0.655,0.58,0.57,0.4,0.47,1.0,0.409,0.405,0.373,0.279,0.26,0.259,0.233,0.232,0.208,0.206,0.206,0.203,0.191,0.187,0.171,0.17,0.161,0.157,0.152]
|
COD
|
2011977
|
Ba3OSb2
|
data_[Ba12Sb8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [12.4228]
_cell_length_b [12.6300]
_cell_length_c [5.1010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ba3Sb2O]
_chemical_formula_sum '[Ba12 Sb8 O4]'
_cell_volume [800.3467]
_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 0.0273 0.3261 0.0000 1.0
Ba Ba1 4 0.1805 0.9848 0.0000 1.0
Ba Ba2 4 0.2440 0.7588 0.5000 1.0
Sb Sb3 4 0.0111 0.1126 0.5000 1.0
Sb Sb4 4 0.1127 0.5183 0.5000 1.0
O O5 4 0.2293 0.3023 0.0000 1.0
]
|
[0.156,0.314,0.511,0.61,0.846,0.318,0.431,0.537,0.492,0.477,0.865,0.656,0.39,0.488,0.826,0.74,0.666,0.448,0.544,0.61,1.0,0.509,0.368,0.357,0.323,0.312,0.306,0.263,0.224,0.218,0.216,0.194,0.193,0.181,0.172,0.149,0.142,0.139,0.131,0.127]
|
COD
|
2244157
|
B12H10O26Rb6
|
data_[Rb12B24H20O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [Pnnm]
_cell_length_a [9.2510]
_cell_length_b [13.3950]
_cell_length_c [12.3680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Rb3B6H5O13]
_chemical_formula_sum '[Rb12 B24 H20 O52]'
_cell_volume [1532.6072]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0311 0.7453 0.2694 1.0
Rb Rb1 2 0.0000 0.0000 0.5000 1.0
Rb Rb2 2 0.0000 0.5000 0.5000 1.0
B B3 8 0.1837 0.1044 0.1040 1.0
B B4 8 0.2413 0.5001 0.2399 1.0
B B5 4 0.0000 0.0000 0.2081 1.0
B B6 4 0.2103 0.2614 0.0000 1.0
H H7 8 0.0162 0.9016 0.0133 0.5
H H8 8 0.1165 0.9568 0.0425 0.5
H H9 8 0.1880 0.4109 0.1437 1.0
H H10 8 0.2023 0.4005 0.0518 0.5
O O11 8 0.0397 0.0863 0.1437 1.0
O O12 8 0.1224 0.9689 0.2796 1.0
O O13 8 0.1325 0.4615 0.1768 1.0
O O14 8 0.2048 0.5653 0.3193 1.0
O O15 8 0.2056 0.2143 0.0968 1.0
O O16 4 0.1059 0.9074 0.0000 1.0
O O17 4 0.2097 0.0572 0.0000 1.0
O O18 4 0.2199 0.3643 0.0000 1.0
]
|
[0.432,0.306,0.296,0.531,0.501,0.463,0.321,0.557,0.337,0.708,0.685,0.416,0.159,0.319,0.38,0.259,0.458,0.251,0.393,0.996,1.0,0.85,0.712,0.586,0.518,0.481,0.467,0.435,0.362,0.353,0.333,0.329,0.317,0.305,0.304,0.301,0.292,0.281,0.259,0.253]
|
COD
|
2018489
|
LaZn4
|
data_[La4Zn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.3400]
_cell_length_b [10.3120]
_cell_length_c [6.1220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LaZn4]
_chemical_formula_sum '[La4 Zn16]'
_cell_volume [400.2446]
_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 0.0000 0.2653 0.7500 1.0
Zn Zn1 8 0.2186 0.0000 0.0000 1.0
Zn Zn2 4 0.0000 0.1488 0.2500 1.0
Zn Zn3 4 0.0000 0.3909 0.2500 1.0
]
|
[0.497,0.672,0.497,0.646,0.773,0.702,0.987,0.873,0.368,0.324,0.773,0.857,0.857,0.794,0.785,0.679,0.959,0.455,0.768,0.353,1.0,0.607,0.601,0.583,0.48,0.347,0.192,0.177,0.168,0.155,0.147,0.127,0.106,0.096,0.075,0.057,0.053,0.018,0.009,0.008]
|
COD
|
2240700
|
As2CrCsO7
|
data_[Cs4Cr4As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9080]
_cell_length_b [10.0806]
_cell_length_c [8.6371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsCrAs2O7]
_chemical_formula_sum '[Cs4 Cr4 As8 O28]'
_cell_volume [662.3788]
_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 0.3184 0.1980 0.4575 1.0
Cr Cr1 4 0.2609 0.6003 0.2340 1.0
As As2 4 0.0687 0.6314 0.8142 1.0
As As3 4 0.3643 0.5892 0.6598 1.0
O O4 4 0.0587 0.7111 0.2486 1.0
O O5 4 0.1355 0.0742 0.7202 1.0
O O6 4 0.1637 0.5371 0.6878 1.0
O O7 4 0.1999 0.6049 0.9961 1.0
O O8 4 0.3462 0.5802 0.4662 1.0
O O9 4 0.4033 0.7403 0.7406 1.0
O O10 4 0.4833 0.5082 0.2244 1.0
]
|
[0.279,0.646,0.317,0.478,0.838,0.416,0.8,0.795,0.393,0.558,0.53,0.918,0.862,0.806,0.46,0.783,0.623,0.322,0.417,0.784,1.0,0.961,0.899,0.775,0.719,0.686,0.663,0.528,0.523,0.506,0.488,0.435,0.43,0.416,0.405,0.4,0.391,0.39,0.382,0.376]
|
COD
|
2300491
|
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 [3.3940]
_cell_length_b [4.3740]
_cell_length_c [11.9950]
_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 [178.0700]
_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 0.1880 1.0
Sc Sc1 2 0.0000 0.5000 0.0000 1.0
Co Co2 2 0.0000 0.5000 0.5000 1.0
C C3 8 0.0000 0.1662 0.3752 1.0
]
|
[0.625,0.638,0.489,0.867,0.994,0.672,0.687,0.849,0.331,0.642,0.699,0.336,0.867,0.812,0.793,0.708,0.385,0.408,-100,-100,1.0,0.957,0.817,0.519,0.413,0.142,0.132,0.098,0.085,0.079,0.05,0.045,0.04,0.035,0.028,0.019,0.011,0.001,-100,-100]
|
COD
|
2022875
|
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 [10.1323]
_cell_length_b [8.8890]
_cell_length_c [11.0453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsI4]
_chemical_formula_sum '[Cs4 I16]'
_cell_volume [901.9148]
_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 0.2230 0.1245 0.3049 1.0
I I1 4 0.0507 0.6434 0.9956 1.0
I I2 4 0.1725 0.5119 0.4510 1.0
I I3 4 0.3816 0.7093 0.3927 1.0
I I4 4 0.4394 0.0978 0.6798 1.0
]
|
[0.453,0.414,0.284,0.395,0.604,0.378,0.424,0.561,0.672,0.728,0.931,0.606,0.638,0.757,0.74,0.414,0.763,0.714,0.735,0.903,1.0,0.888,0.854,0.678,0.64,0.589,0.57,0.555,0.525,0.523,0.486,0.486,0.423,0.41,0.405,0.389,0.387,0.386,0.384,0.374]
|
COD
|
1560879
|
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 [12.9440]
_cell_length_b [8.7160]
_cell_length_c [8.9160]
_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 [1005.9023]
_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 0.2773 0.1902 1.0
P P1 8 0.1652 0.2362 0.5489 1.0
P P2 4 0.0000 0.3148 0.7547 1.0
P P3 4 0.1721 0.0000 0.0000 1.0
P P4 4 0.2022 0.5000 0.0000 1.0
O O5 8 0.0941 0.2145 0.6879 1.0
O O6 8 0.1128 0.2270 0.4045 1.0
O O7 8 0.1172 0.0822 0.1199 1.0
O O8 8 0.1488 0.4145 0.1170 1.0
O O9 8 0.2185 0.3903 0.5860 1.0
O O10 8 0.2473 0.1133 0.5830 1.0
O O11 4 0.0000 0.2927 0.9182 1.0
O O12 4 0.0000 0.4692 0.6870 1.0
]
|
[0.273,0.318,0.417,0.677,0.478,0.221,0.583,0.712,0.873,0.754,0.715,1.0,0.676,0.891,0.346,0.746,0.22,0.487,0.34,0.269,1.0,0.839,0.65,0.594,0.587,0.548,0.515,0.515,0.484,0.446,0.443,0.401,0.4,0.399,0.375,0.361,0.324,0.307,0.301,0.281]
|
COD
|
2013920
|
H2KO2P
|
data_[K4P4H8O8]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.3131]
_cell_length_b [7.2952]
_cell_length_c [7.1814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KP(HO)2]
_chemical_formula_sum '[K4 P4 H8 O8]'
_cell_volume [343.7532]
_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 0.3572 0.7500 1.0
P P1 4 0.0000 0.1774 0.2500 1.0
H H2 8 0.1190 0.0660 0.3880 1.0
O O3 8 0.1173 0.2827 0.1605 1.0
]
|
[0.307,0.425,0.409,0.579,0.748,0.409,0.386,0.601,0.513,0.994,0.566,0.636,0.637,0.425,0.954,0.783,0.635,0.907,0.555,0.931,1.0,0.671,0.603,0.603,0.568,0.428,0.389,0.331,0.302,0.25,0.235,0.232,0.187,0.181,0.179,0.176,0.174,0.17,0.168,0.156]
|
COD
|
2013223
|
H6N2O11U
|
data_[U2N4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0359]
_cell_length_b [7.1730]
_cell_length_c [10.0840]
_cell_angle_alpha [81.6970]
_cell_angle_beta [82.0410]
_cell_angle_gamma [63.6420]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [UN2O11]
_chemical_formula_sum '[U2 N4 O22]'
_cell_volume [449.6462]
_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
[
U U0 1 0.5000 0.0000 0.0000 1.0
U U1 1 0.5000 0.5000 0.5000 1.0
N N2 2 0.1821 0.3840 0.1100 1.0
N N3 2 0.2701 0.2604 0.4557 1.0
O O4 2 0.0494 0.5377 0.1591 1.0
O O5 2 0.0687 0.0235 0.7317 1.0
O O6 2 0.1515 0.2201 0.1133 1.0
O O7 2 0.1630 0.1776 0.4358 1.0
O O8 2 0.2417 0.3464 0.5628 1.0
O O9 2 0.2587 0.8360 0.0681 1.0
O O10 2 0.2872 0.5974 0.7145 1.0
O O11 2 0.3077 0.7184 0.4180 1.0
O O12 2 0.3585 0.3756 0.0545 1.0
O O13 2 0.3921 0.0888 0.8447 1.0
O O14 2 0.4099 0.2823 0.3719 1.0
]
|
[0.433,0.243,0.282,0.446,0.488,0.333,0.198,0.448,0.458,0.283,0.191,0.463,0.207,0.175,0.178,0.288,0.264,0.566,0.54,0.157,1.0,0.956,0.916,0.828,0.822,0.795,0.78,0.776,0.759,0.73,0.703,0.625,0.612,0.608,0.601,0.58,0.57,0.565,0.562,0.559]
|
COD
|
1564221
|
Cl12H12I2Nb6O6
|
data_[Nb6H12I2Cl12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [9.3911]
_cell_length_b [9.3911]
_cell_length_c [8.6576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Nb3H6I(Cl2O)3]
_chemical_formula_sum '[Nb6 H12 I2 Cl12 O6]'
_cell_volume [661.2430]
_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
[
Nb Nb0 6 0.0000 0.1782 0.1365 1.0
H H1 12 0.0851 0.4473 0.3300 1.0
I I2 2 0.3333 0.6667 0.5000 1.0
Cl Cl3 6 0.0000 0.2127 0.6770 1.0
Cl Cl4 6 0.2106 0.4212 0.0000 1.0
O O5 6 0.0000 0.3770 0.2816 1.0
]
|
[0.714,0.714,0.628,0.77,0.555,0.654,0.442,0.77,0.667,0.398,0.444,0.816,0.572,0.64,0.555,0.628,0.843,0.239,0.707,0.459,1.0,0.541,0.498,0.468,0.411,0.407,0.36,0.355,0.344,0.284,0.278,0.273,0.261,0.244,0.232,0.218,0.214,0.211,0.21,0.206]
|
COD
|
2230877
|
C6BrF4NO2
|
data_[C24Br4N4O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.6718]
_cell_length_b [10.9476]
_cell_length_c [12.2652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [C6BrN(OF2)2]
_chemical_formula_sum '[C24 Br4 N4 O8 F16]'
_cell_volume [761.5781]
_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 0.0498 0.0576 0.9342 1.0
C C1 4 0.0881 0.4442 0.5468 1.0
C C2 4 0.1105 0.0977 0.0374 1.0
C C3 4 0.1535 0.4029 0.4458 1.0
C C4 4 0.1671 0.9595 0.8882 1.0
C C5 4 0.2064 0.5426 0.5933 1.0
Br Br6 4 0.1617 0.6289 0.1224 1.0
N N7 4 0.1390 0.8813 0.3724 1.0
O O8 4 0.1075 0.8641 0.2755 1.0
O O9 4 0.1833 0.3518 0.9240 1.0
F F10 4 0.0004 0.1926 0.0842 1.0
F F11 4 0.0440 0.3073 0.3997 1.0
F F12 4 0.1066 0.9154 0.7909 1.0
F F13 4 0.1435 0.5853 0.6906 1.0
]
|
[0.363,0.299,0.299,0.465,0.263,0.263,0.398,0.447,0.365,0.333,0.398,0.569,0.623,0.623,0.569,0.333,0.804,0.878,0.477,0.519,1.0,0.922,0.908,0.405,0.386,0.357,0.329,0.311,0.3,0.293,0.283,0.277,0.272,0.27,0.267,0.264,0.262,0.262,0.254,0.253]
|
COD
|
2109072
|
HfO3Pb
|
data_[Hf4Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8522]
_cell_length_b [8.2360]
_cell_length_c [5.8670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [HfPbO3]
_chemical_formula_sum '[Hf4 Pb4 O12]'
_cell_volume [282.7819]
_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
[
Hf Hf0 4 0.0000 0.0000 0.0000 1.0
Pb Pb1 8 0.0292 0.2500 0.4978 0.5
O O2 8 0.2500 0.0227 0.2500 1.0
O O3 4 0.0000 0.2500 0.9533 1.0
]
|
[0.846,0.418,0.743,0.485,0.892,0.485,0.924,0.924,0.924,0.707,0.846,0.847,0.847,0.835,0.743,0.399,0.743,0.399,0.399,0.835,1.0,0.952,0.911,0.895,0.749,0.019,0.018,0.017,0.016,0.013,0.012,0.008,0.008,0.006,0.005,0.004,0.004,0.004,0.003,0.002]
|
COD
|
2240206
|
Cl2H18O17Sr
|
data_[Sr4H72Cl8O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [18.7808]
_cell_length_b [6.8600]
_cell_length_c [11.1884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrH18Cl2O17]
_chemical_formula_sum '[Sr4 H72 Cl8 O68]'
_cell_volume [1441.4719]
_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 0.4413 0.7500 1.0
H H1 16 0.0369 0.2850 0.0520 1.0
H H2 16 0.1080 0.1850 0.6200 1.0
H H3 16 0.1307 0.3540 0.5760 1.0
H H4 16 0.2370 0.4590 0.0530 1.0
H H5 8 0.0000 0.0190 0.1900 1.0
Cl Cl6 8 0.1705 0.1900 0.2500 1.0
O O7 16 0.0937 0.2950 0.5980 1.0
O O8 16 0.1561 0.0753 0.1440 1.0
O O9 8 0.0000 0.2743 0.0939 1.0
O O10 8 0.1252 0.3603 0.2500 1.0
O O11 8 0.2094 0.5000 0.0000 1.0
O O12 8 0.2439 0.2520 0.2500 1.0
O O13 4 0.0000 0.0541 0.7500 1.0
]
|
[0.542,0.176,0.47,0.743,0.587,0.744,0.569,0.524,0.355,0.228,0.549,0.673,0.516,0.586,0.924,0.634,0.967,0.809,0.612,0.484,1.0,0.811,0.705,0.699,0.611,0.446,0.418,0.362,0.36,0.337,0.311,0.308,0.28,0.265,0.247,0.232,0.21,0.199,0.199,0.183]
|
COD
|
2013673
|
BaO5Ti2
|
data_[Ba6Ti12O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.8990]
_cell_length_b [3.9350]
_cell_length_c [9.4105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BaTi2O5]
_chemical_formula_sum '[Ba6 Ti12 O30]'
_cell_volume [609.4827]
_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
[
Ba Ba0 4 0.1310 0.4999 0.9822 1.0
Ba Ba1 2 0.0000 0.5017 0.5000 1.0
Ti Ti2 4 0.0391 0.9690 0.2106 1.0
Ti Ti3 4 0.1663 0.0087 0.6942 1.0
Ti Ti4 4 0.2071 0.0118 0.3726 1.0
O O5 4 0.0355 0.5210 0.2097 1.0
O O6 4 0.0577 0.0190 0.7119 1.0
O O7 4 0.1089 0.0090 0.4279 1.0
O O8 4 0.1527 0.0120 0.1850 1.0
O O9 4 0.1745 0.5130 0.6622 1.0
O O10 4 0.2108 0.0090 0.8766 1.0
O O11 4 0.2354 0.5120 0.3989 1.0
O O12 2 0.0000 0.0150 0.0000 1.0
]
|
[0.24,0.723,0.682,0.809,0.355,0.869,0.329,0.856,0.347,0.799,0.814,0.716,0.403,0.614,0.729,0.919,0.879,0.489,0.892,0.979,1.0,0.944,0.632,0.5,0.488,0.474,0.462,0.45,0.395,0.391,0.385,0.372,0.33,0.31,0.304,0.302,0.284,0.273,0.273,0.273]
|
COD
|
2227817
|
Cd2O12P4
|
data_[Cd8P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3342]
_cell_length_b [8.6373]
_cell_length_c [10.4037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd(PO3)2]
_chemical_formula_sum '[Cd8 P16 O48]'
_cell_volume [965.5906]
_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
[
Cd Cd0 4 0.0000 0.0361 0.7500 1.0
Cd Cd1 4 0.2500 0.2500 0.0000 1.0
P P2 8 0.0106 0.2702 0.4791 1.0
P P3 8 0.1888 0.5007 0.1916 1.0
O O4 8 0.0415 0.2412 0.9191 1.0
O O5 8 0.0486 0.1381 0.4224 1.0
O O6 8 0.0860 0.3717 0.1579 1.0
O O7 8 0.1250 0.3852 0.5550 1.0
O O8 8 0.2069 0.0732 0.8216 1.0
O O9 8 0.2181 0.4255 0.8313 1.0
]
|
[0.421,0.636,0.548,0.994,0.778,0.975,0.928,0.755,0.615,0.899,0.553,0.442,0.896,0.899,0.762,0.404,0.716,0.522,0.718,0.683,1.0,0.83,0.591,0.574,0.463,0.453,0.439,0.436,0.412,0.366,0.364,0.363,0.351,0.322,0.305,0.28,0.265,0.263,0.261,0.238]
|
COD
|
2022880
|
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 [9.7195]
_cell_length_b [8.6486]
_cell_length_c [10.5900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsI4]
_chemical_formula_sum '[Cs4 I16]'
_cell_volume [802.0746]
_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 0.2214 0.1213 0.3082 1.0
I I1 4 0.0518 0.6478 0.9982 1.0
I I2 4 0.1740 0.5039 0.4523 1.0
I I3 4 0.3862 0.7136 0.3952 1.0
I I4 4 0.4369 0.0903 0.6886 1.0
]
|
[0.478,0.415,0.394,0.435,0.638,0.593,0.985,0.772,0.638,0.709,0.803,0.817,0.675,0.753,0.746,0.615,0.809,0.785,0.376,0.844,1.0,0.807,0.672,0.638,0.58,0.569,0.499,0.484,0.476,0.457,0.445,0.437,0.42,0.402,0.39,0.38,0.377,0.377,0.365,0.338]
|
COD
|
2200813
|
CoGaO4Yb
|
data_[Yb3Ga3Co3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4165]
_cell_length_b [3.4165]
_cell_length_c [25.1220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [YbGaCoO4]
_chemical_formula_sum '[Yb3 Ga3 Co3 O12]'
_cell_volume [253.9497]
_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
[
Yb Yb0 6 0.0000 0.0000 0.0048 0.5
Co Co1 6 0.0000 0.0000 0.2147 0.5
Ga Ga2 6 0.0000 0.0000 0.2147 0.5
O O3 6 0.0000 0.0000 0.1293 1.0
O O4 6 0.0000 0.0000 0.2913 1.0
]
|
[0.596,0.356,0.67,0.372,0.391,0.527,0.709,0.943,0.338,0.731,0.719,0.826,0.744,0.997,0.699,0.987,0.609,0.632,0.466,0.236,1.0,0.952,0.797,0.631,0.607,0.599,0.571,0.474,0.465,0.406,0.403,0.401,0.344,0.325,0.302,0.299,0.257,0.249,0.239,0.237]
|
COD
|
2021000
|
F12Hf2Sr2
|
data_[Sr4Hf4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9762]
_cell_length_b [5.9949]
_cell_length_c [14.4260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrHfF6]
_chemical_formula_sum '[Sr4 Hf4 F24]'
_cell_volume [509.9551]
_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 0.3456 0.5997 0.8618 1.0
Hf Hf1 4 0.1762 0.6360 0.5984 1.0
F F2 4 0.0689 0.1446 0.4072 1.0
F F3 4 0.0873 0.6061 0.4472 1.0
F F4 4 0.0952 0.0017 0.2156 1.0
F F5 4 0.3669 0.6407 0.0391 1.0
F F6 4 0.3905 0.7103 0.2067 1.0
F F7 4 0.3973 0.1036 0.0911 1.0
]
|
[0.475,0.278,0.237,0.568,0.687,0.549,0.69,0.235,0.618,0.592,0.886,0.386,0.333,0.497,0.565,0.742,0.953,0.626,0.605,0.947,1.0,0.566,0.484,0.472,0.466,0.447,0.433,0.429,0.428,0.402,0.391,0.373,0.327,0.324,0.318,0.318,0.317,0.282,0.281,0.28]
|
COD
|
2019651
|
Ca2H2O8P2
|
data_[Ca8P8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1600]
_cell_length_b [6.9700]
_cell_length_c [11.3495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2106]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaPHO4]
_chemical_formula_sum '[Ca8 P8 H8 O32]'
_cell_volume [694.5599]
_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
[
Ca Ca0 4 0.0454 0.0105 0.2495 1.0
Ca Ca1 4 0.3013 0.1961 0.0646 1.0
P P2 4 0.1047 0.7487 0.0602 1.0
P P3 4 0.3311 0.5080 0.2990 1.0
H H4 4 0.3330 0.5790 0.9050 1.0
H H5 4 0.3590 0.1310 0.3850 1.0
O O6 4 0.0222 0.2267 0.4014 1.0
O O7 4 0.0441 0.7220 0.9061 1.0
O O8 4 0.1842 0.5583 0.6198 1.0
O O9 4 0.2216 0.0269 0.8522 1.0
O O10 4 0.2251 0.5743 0.1350 1.0
O O11 4 0.3221 0.0446 0.4158 1.0
O O12 4 0.3992 0.1793 0.7846 1.0
O O13 4 0.4439 0.6701 0.3751 1.0
]
|
[0.351,0.307,0.432,0.335,0.533,0.625,0.82,0.551,0.73,0.502,0.467,0.456,0.754,0.391,0.803,0.82,0.899,0.443,0.824,0.465,1.0,0.927,0.834,0.718,0.627,0.616,0.535,0.515,0.495,0.493,0.478,0.435,0.43,0.421,0.388,0.363,0.341,0.326,0.316,0.306]
|
COD
|
4119800
|
C30O17S6Zn4
|
data_[Zn32C240S48O136]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [25.3260]
_cell_length_b [25.3260]
_cell_length_c [25.3260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Zn4C30S6O17]
_chemical_formula_sum '[Zn32 C240 S48 O136]'
_cell_volume [16244.2553]
_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
[
Zn Zn0 32 0.2064 0.2064 0.2936 1.0
C C1 192 0.0275 0.2109 0.2737 0.5
C C2 96 0.0000 0.1080 0.3140 0.5
C C3 48 0.0547 0.2500 0.2500 1.0
C C4 48 0.1107 0.2500 0.2500 1.0
S S5 192 0.0546 0.1544 0.6922 0.25
O O6 96 0.1341 0.2207 0.7207 1.0
O O7 32 0.1569 0.1569 0.1569 1.0
O O8 8 0.2500 0.2500 0.2500 1.0
]
|
[0.871,0.27,0.22,0.155,0.828,0.943,0.828,0.943,0.943,0.662,0.391,0.391,0.594,0.662,0.594,0.91,0.91,0.773,0.91,0.64,1.0,0.917,0.809,0.808,0.791,0.789,0.789,0.789,0.788,0.615,0.613,0.612,0.611,0.61,0.609,0.562,0.562,0.562,0.561,0.49]
|
COD
|
2021661
|
Eu5K3O24P6
|
data_[K12Eu20P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Eu 1.2000 1.8500 1.1985
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 [17.4950]
_cell_length_b [6.9483]
_cell_length_c [18.1452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Eu5(PO4)6]
_chemical_formula_sum '[K12 Eu20 P24 O96]'
_cell_volume [2007.9830]
_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 0.0766 0.9029 0.0747 1.0
K K1 4 0.0000 0.1711 0.7500 1.0
Eu Eu2 8 0.1440 0.4139 0.9811 1.0
Eu Eu3 8 0.2201 0.1252 0.2923 1.0
Eu Eu4 4 0.0000 0.3645 0.2500 1.0
P P5 8 0.0731 0.4036 0.1171 1.0
P P6 8 0.1358 0.0848 0.4133 1.0
P P7 8 0.2079 0.3810 0.8418 1.0
O O8 8 0.0048 0.4771 0.6291 1.0
O O9 8 0.0475 0.3043 0.0357 1.0
O O10 8 0.0928 0.1276 0.3200 1.0
O O11 8 0.0975 0.1012 0.9269 1.0
O O12 8 0.0997 0.2527 0.1859 1.0
O O13 8 0.1207 0.4520 0.8297 1.0
O O14 8 0.1227 0.2509 0.4603 1.0
O O15 8 0.1462 0.4639 0.6234 1.0
O O16 8 0.1999 0.2141 0.7837 1.0
O O17 8 0.2286 0.0676 0.4260 1.0
O O18 8 0.2446 0.0404 0.6820 1.0
O O19 8 0.2462 0.1711 0.0693 1.0
]
|
[0.634,0.307,0.937,0.478,0.523,0.612,0.696,0.46,0.634,0.692,0.464,0.386,0.657,0.756,0.886,0.698,0.941,0.468,0.537,0.711,1.0,0.987,0.534,0.502,0.482,0.466,0.434,0.405,0.323,0.318,0.284,0.283,0.276,0.275,0.256,0.241,0.215,0.211,0.21,0.201]
|
COD
|
2215685
|
Cl2H6N2
|
data_[H24N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [7.8731]
_cell_length_b [7.8731]
_cell_length_c [7.8731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [H3NCl]
_chemical_formula_sum '[H24 N8 Cl8]'
_cell_volume [488.0196]
_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
[
H H0 24 0.0133 0.6227 0.3953 1.0
N N1 8 0.0524 0.0524 0.0524 1.0
Cl Cl2 8 0.2209 0.7209 0.7791 1.0
]
|
[0.357,0.251,0.512,0.529,0.44,0.217,0.577,0.577,0.636,0.459,0.912,0.707,0.862,0.812,0.379,0.592,0.862,0.281,0.747,0.799,1.0,0.396,0.358,0.322,0.28,0.225,0.201,0.193,0.188,0.182,0.18,0.175,0.168,0.158,0.158,0.125,0.102,0.088,0.087,0.08]
|
COD
|
2014308
|
B2O6PbZn2
|
data_[Zn8B8Pb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [4.9674]
_cell_length_b [11.1709]
_cell_length_c [10.5987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Zn2B2PbO6]
_chemical_formula_sum '[Zn8 B8 Pb4 O24]'
_cell_volume [588.1253]
_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 8 0.1769 0.0017 0.3500 1.0
B B1 8 0.1894 0.6023 0.5837 1.0
Pb Pb2 4 0.2500 0.2500 0.0647 1.0
O O3 8 0.0832 0.1277 0.9122 1.0
O O4 8 0.1574 0.6227 0.9784 1.0
O O5 8 0.1893 0.5539 0.1883 1.0
]
|
[0.186,0.852,0.451,0.624,0.957,0.879,0.692,0.368,0.441,0.645,0.41,0.219,0.453,0.728,0.552,0.722,0.482,0.457,0.687,0.872,1.0,0.931,0.79,0.707,0.686,0.667,0.585,0.557,0.528,0.507,0.456,0.388,0.378,0.329,0.327,0.305,0.294,0.293,0.292,0.262]
|
COD
|
2017267
|
CuH6O6Sr2
|
data_[Sr4Cu2H12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7924]
_cell_length_b [6.1663]
_cell_length_c [9.7543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2Cu(HO)6]
_chemical_formula_sum '[Sr4 Cu2 H12 O12]'
_cell_volume [288.1986]
_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 0.2132 0.5746 0.2501 1.0
Cu Cu1 2 0.5000 0.0000 0.5000 1.0
H H2 4 0.1670 0.6810 0.5050 1.0
H H3 4 0.2090 0.2100 0.9930 1.0
H H4 4 0.2630 0.0570 0.2140 1.0
O O5 4 0.0700 0.7303 0.9358 1.0
O O6 4 0.2985 0.2241 0.9519 1.0
O O7 4 0.3758 0.5334 0.7675 1.0
]
|
[0.499,0.343,0.335,0.345,0.629,0.396,0.604,0.599,0.535,0.476,0.538,0.618,0.603,0.813,0.744,0.548,0.862,0.322,0.72,0.544,1.0,0.742,0.631,0.538,0.514,0.474,0.444,0.441,0.428,0.409,0.406,0.392,0.342,0.318,0.301,0.299,0.299,0.284,0.273,0.272]
|
COD
|
2016855
|
CrGe2LiO6
|
data_[Li4Cr4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5200]
_cell_length_b [8.7190]
_cell_length_c [5.3410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1521]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCr(GeO3)2]
_chemical_formula_sum '[Li4 Cr4 Ge8 O24]'
_cell_volume [431.7019]
_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 0.2571 0.0141 0.0361 1.0
Cr Cr1 4 0.2513 0.6599 0.0386 1.0
Ge Ge2 4 0.0468 0.1556 0.2734 1.0
Ge Ge3 4 0.4458 0.1584 0.6754 1.0
O O4 4 0.1142 0.5259 0.8312 1.0
O O5 4 0.1176 0.2094 0.0097 1.0
O O6 4 0.1427 0.6675 0.3159 1.0
O O7 4 0.3641 0.6679 0.7591 1.0
O O8 4 0.3692 0.5072 0.2553 1.0
O O9 4 0.3871 0.1891 0.3423 1.0
]
|
[0.711,0.213,0.44,0.599,0.483,0.862,0.502,0.75,0.691,0.941,0.603,0.46,0.226,0.854,0.25,0.394,0.654,0.653,0.511,0.431,1.0,0.972,0.812,0.68,0.496,0.472,0.436,0.404,0.384,0.369,0.364,0.299,0.297,0.294,0.287,0.286,0.272,0.259,0.258,0.251]
|
COD
|
2234445
|
Ca5F22Zr3
|
data_[Ca10Zr6F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.4059]
_cell_length_b [9.9844]
_cell_length_c [9.9046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Ca5Zr3F22]
_chemical_formula_sum '[Ca10 Zr6 F44]'
_cell_volume [732.3805]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2398 0.2887 0.2481 1.0
Ca Ca1 2 0.0000 0.0000 0.0223 1.0
Ca Ca2 2 0.0000 0.0000 0.4624 1.0
Ca Ca3 2 0.0000 0.5000 0.9449 1.0
Zr Zr4 4 0.2481 0.2121 0.7765 1.0
Zr Zr5 2 0.0000 0.5000 0.5387 1.0
F F6 4 0.0064 0.1957 0.8785 1.0
F F7 4 0.0167 0.6576 0.1229 1.0
F F8 4 0.0603 0.8514 0.2915 1.0
F F9 4 0.0662 0.1504 0.6301 1.0
F F10 4 0.0833 0.6171 0.3717 1.0
F F11 4 0.0883 0.3883 0.7118 1.0
F F12 4 0.2205 0.0104 0.8306 1.0
F F13 4 0.2210 0.6099 0.6049 1.0
F F14 4 0.2242 0.3937 0.4672 1.0
F F15 4 0.2405 0.1128 0.1058 1.0
F F16 4 0.2410 0.8514 0.0688 1.0
]
|
[0.403,0.334,0.55,0.55,0.623,0.623,0.335,0.281,0.529,0.529,0.531,0.531,0.654,0.705,0.771,0.739,0.693,0.739,0.683,0.855,1.0,0.59,0.524,0.52,0.497,0.496,0.394,0.381,0.346,0.346,0.328,0.328,0.245,0.237,0.234,0.221,0.219,0.217,0.205,0.201]
|
COD
|
2243691
|
KLuMo2O8
|
data_[K4Lu4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.0292]
_cell_length_b [18.2519]
_cell_length_c [7.8174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [KLu(MoO4)2]
_chemical_formula_sum '[K4 Lu4 Mo8 O32]'
_cell_volume [717.5783]
_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 0.2731 0.7500 1.0
Lu Lu1 4 0.0000 0.4954 0.2500 1.0
Mo Mo2 8 0.0210 0.1003 0.4867 1.0
O O3 8 0.1065 0.1872 0.0200 1.0
O O4 8 0.2347 0.0985 0.6657 1.0
O O5 8 0.2429 0.0928 0.3080 1.0
O O6 8 0.2476 0.4667 0.4950 1.0
]
|
[0.216,0.69,0.676,0.257,0.528,0.455,0.731,0.941,0.396,0.937,0.84,0.432,0.978,0.634,0.621,0.404,0.815,0.877,0.756,0.439,1.0,0.992,0.852,0.828,0.692,0.591,0.572,0.572,0.554,0.54,0.526,0.478,0.439,0.424,0.423,0.361,0.332,0.318,0.294,0.292]
|
COD
|
2312624
|
CMoSi2Y2
|
data_[Y4Si4Mo2C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.9525]
_cell_length_b [6.9525]
_cell_length_c [4.1962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Y2Si2MoC]
_chemical_formula_sum '[Y4 Si4 Mo2 C2]'
_cell_volume [202.8328]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1765 0.6765 0.5000 1.0
Si Si1 4 0.1255 0.3745 0.0000 1.0
Mo Mo2 2 0.0000 0.0000 0.0000 1.0
C C3 2 0.0000 0.0000 0.5000 1.0
]
|
[0.284,0.585,0.496,0.319,0.905,0.926,0.399,0.58,0.989,0.564,0.641,0.523,0.81,0.637,0.655,0.58,0.793,0.781,0.709,0.938,1.0,0.483,0.431,0.43,0.401,0.391,0.335,0.331,0.313,0.311,0.226,0.223,0.207,0.194,0.187,0.173,0.155,0.15,0.145,0.122]
|
COD
|
2011900
|
Cu2RbS4V
|
data_[Rb4V4Cu8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [7.3820]
_cell_length_b [18.1870]
_cell_length_c [5.4130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [RbV(CuS2)2]
_chemical_formula_sum '[Rb4 V4 Cu8 S16]'
_cell_volume [726.7301]
_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 0.2500 0.3178 0.8550 1.0
V V1 4 0.2500 0.1089 0.6036 1.0
Cu Cu2 4 0.0000 0.0000 0.6253 1.0
Cu Cu3 4 0.2500 0.1057 0.1029 1.0
S S4 8 0.0076 0.1092 0.8357 1.0
S S5 4 0.2500 0.0076 0.3709 1.0
S S6 4 0.2500 0.2040 0.3668 1.0
]
|
[0.81,0.44,0.44,0.765,0.685,0.709,0.709,0.975,0.81,0.452,0.788,0.392,0.788,0.384,0.428,0.365,0.633,0.757,0.347,0.584,1.0,0.509,0.49,0.439,0.425,0.425,0.418,0.409,0.294,0.264,0.26,0.237,0.226,0.216,0.194,0.17,0.157,0.153,0.14,0.139]
|
COD
|
2105131
|
CCu2O5
|
data_[Cu8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.2377]
_cell_length_b [11.9770]
_cell_length_c [9.4730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2CO5]
_chemical_formula_sum '[Cu8 C4 O20]'
_cell_volume [363.1070]
_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 0.1064 0.2116 0.0005 1.0
Cu Cu1 4 0.3891 0.6071 0.2324 1.0
C C2 4 0.4610 0.6450 0.7680 1.0
O O3 4 0.0820 0.1530 0.4170 1.0
O O4 4 0.1400 0.0910 0.1221 1.0
O O5 4 0.3430 0.6370 0.6320 1.0
O O6 4 0.3670 0.0590 0.6650 1.0
O O7 4 0.4590 0.7350 0.8420 1.0
]
|
[0.646,0.646,0.195,0.195,0.714,0.195,0.195,0.714,0.646,0.646,0.195,0.195,0.195,0.8,0.8,0.721,0.721,0.687,0.354,0.382,1.0,0.978,0.574,0.568,0.563,0.559,0.543,0.524,0.467,0.45,0.41,0.372,0.354,0.337,0.305,0.279,0.263,0.244,0.175,0.158]
|
COD
|
2015675
|
F4H4NSc
|
data_[Sc8H32N8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
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 [Pnma]
_cell_length_a [13.5030]
_cell_length_b [7.8620]
_cell_length_c [8.0880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScH4NF4]
_chemical_formula_sum '[Sc8 H32 N8 F32]'
_cell_volume [858.6268]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.2496 0.0001 0.3750 1.0
H H1 8 0.0304 0.1600 0.3470 1.0
H H2 8 0.0327 0.1630 0.8510 1.0
H H3 4 0.0310 0.7500 0.0230 1.0
H H4 4 0.0310 0.7500 0.5260 1.0
H H5 4 0.0510 0.7500 0.2210 1.0
H H6 4 0.0530 0.7500 0.7250 1.0
N N7 4 0.0095 0.7500 0.1235 1.0
N N8 4 0.0110 0.7500 0.6240 1.0
F F9 8 0.1051 0.5507 0.3722 1.0
F F10 8 0.1060 0.5512 0.8762 1.0
F F11 8 0.2486 0.0258 0.1250 1.0
F F12 4 0.2159 0.2500 0.4003 1.0
F F13 4 0.2170 0.2500 0.8499 1.0
]
|
[0.498,0.513,0.516,0.255,0.445,0.603,0.251,0.146,0.736,0.293,0.599,0.739,0.291,0.685,0.584,0.811,0.564,0.662,0.535,0.521,1.0,0.603,0.463,0.455,0.442,0.39,0.33,0.319,0.315,0.304,0.271,0.271,0.263,0.256,0.251,0.245,0.226,0.219,0.216,0.188]
|
COD
|
2200373
|
C2FKO4Sn
|
data_[K4Sn4C8O16F4]
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
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 [P2_1/c]
_cell_length_a [8.0692]
_cell_length_b [9.5398]
_cell_length_c [7.7245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSnC2O4F]
_chemical_formula_sum '[K4 Sn4 C8 O16 F4]'
_cell_volume [552.8645]
_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 0.3978 0.6783 0.0932 1.0
Sn Sn1 4 0.1359 0.1872 0.5079 1.0
C C2 4 0.2116 0.0046 0.1237 1.0
C C3 4 0.2383 0.0140 0.9347 1.0
O O4 4 0.1945 0.1245 0.1926 1.0
O O5 4 0.2093 0.6084 0.6956 1.0
O O6 4 0.2102 0.1360 0.8601 1.0
O O7 4 0.2816 0.5900 0.3704 1.0
F F8 4 0.3967 0.1382 0.6018 1.0
]
|
[0.413,0.606,0.348,0.518,0.207,0.49,0.332,0.696,0.571,0.719,0.417,0.469,0.604,0.513,0.698,0.565,0.407,0.845,0.248,0.442,1.0,0.874,0.857,0.699,0.577,0.56,0.548,0.485,0.47,0.437,0.427,0.389,0.379,0.369,0.357,0.345,0.332,0.327,0.325,0.324]
|
COD
|
2207684
|
ErNiSi3
|
data_[Er4Si12Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.9152]
_cell_length_b [20.9480]
_cell_length_c [3.9313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [ErSi3Ni]
_chemical_formula_sum '[Er4 Si12 Ni4]'
_cell_volume [322.4280]
_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
[
Er Er0 4 0.0000 0.3312 0.5000 1.0
Si Si1 4 0.0000 0.0558 0.5000 1.0
Si Si2 4 0.0000 0.2179 0.0000 1.0
Si Si3 4 0.0000 0.4440 0.0000 1.0
Ni Ni4 4 0.0000 0.1106 0.0000 1.0
]
|
[0.188,0.867,0.596,0.38,0.937,0.724,0.853,0.895,0.386,0.522,0.992,0.094,0.552,0.779,0.898,0.283,0.494,0.654,0.757,0.55,1.0,0.89,0.797,0.451,0.388,0.347,0.212,0.145,0.099,0.081,0.074,0.074,0.058,0.056,0.051,0.051,0.049,0.042,0.04,0.039]
|
COD
|
2218902
|
HNdO5S
|
data_[Nd4H4S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
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 [4.4678]
_cell_length_b [12.4320]
_cell_length_c [7.0543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdHSO5]
_chemical_formula_sum '[Nd4 H4 S4 O20]'
_cell_volume [365.5362]
_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 0.3398 0.5643 0.6986 1.0
H H1 4 0.2980 0.1480 0.0030 1.0
S S2 4 0.0962 0.6460 0.1110 1.0
O O3 4 0.0289 0.5960 0.2804 1.0
O O4 4 0.1956 0.1657 0.5628 1.0
O O5 4 0.2643 0.0847 0.9615 1.0
O O6 4 0.2723 0.7461 0.1800 1.0
O O7 4 0.3065 0.5705 0.0502 1.0
]
|
[0.243,0.758,0.456,0.4,0.806,0.333,0.575,0.626,0.831,0.765,0.286,0.43,0.991,0.772,0.515,0.91,0.77,0.692,0.458,0.806,1.0,0.945,0.683,0.614,0.614,0.593,0.58,0.577,0.544,0.518,0.516,0.507,0.506,0.486,0.477,0.461,0.459,0.453,0.422,0.419]
|
COD
|
2108666
|
K3Mg4Mo6NaO24
|
data_[K18Na6Mg24Mo36O144]
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
Mg 1.3100 1.5000 0.8600
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 [14.4528]
_cell_length_b [14.4528]
_cell_length_c [19.8894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K3NaMg4(MoO4)6]
_chemical_formula_sum '[K18 Na6 Mg24 Mo36 O144]'
_cell_volume [3597.9597]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 36 0.0290 0.2810 0.5712 0.0763
K K1 36 0.0165 0.7600 0.0567 0.4237
Na Na2 6 0.0000 0.0000 0.0000 1.0
Mg Mg3 18 0.0000 0.2149 0.7500 1.0
Mg Mg4 6 0.0000 0.0000 0.2500 1.0
Mo Mo5 36 0.0067 0.8201 0.6453 1.0
O O6 36 0.0134 0.4033 0.0234 1.0
O O7 36 0.0241 0.1543 0.0645 1.0
O O8 36 0.0653 0.1379 0.8074 1.0
O O9 36 0.0690 0.5342 0.8506 1.0
]
|
[0.557,0.575,0.923,0.575,0.908,0.435,0.515,0.953,0.401,0.491,0.515,0.36,0.401,0.88,0.696,0.975,0.925,0.809,0.583,0.935,1.0,0.691,0.606,0.583,0.452,0.426,0.317,0.261,0.259,0.245,0.237,0.23,0.208,0.18,0.171,0.165,0.153,0.15,0.147,0.141]
|
COD
|
2021822
|
Cl2H12MgO6
|
data_[Mg1Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7639]
_cell_length_b [5.9218]
_cell_length_c [5.9806]
_cell_angle_alpha [84.6800]
_cell_angle_beta [86.7200]
_cell_angle_gamma [70.9900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg(ClO3)2]
_chemical_formula_sum '[Mg1 Cl2 O6]'
_cell_volume [192.0902]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1.0
Cl Cl1 2 0.3175 0.3168 0.3939 1.0
O O2 2 0.1784 0.8628 0.2884 1.0
O O3 2 0.1914 0.6892 0.8441 1.0
O O4 2 0.2688 0.1537 0.8971 1.0
]
|
[0.557,0.708,0.812,0.814,0.476,0.593,0.555,0.65,0.606,0.628,0.254,0.783,0.835,0.366,0.994,0.865,0.407,0.44,0.544,0.721,1.0,0.74,0.703,0.666,0.581,0.538,0.535,0.526,0.419,0.414,0.413,0.385,0.366,0.36,0.359,0.347,0.345,0.333,0.331,0.31]
|
COD
|
1560828
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7200]
_cell_length_b [8.8890]
_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 [1000.7952]
_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 0.2225 0.1908 0.0015 1.0
P P1 4 0.0096 0.5063 0.7026 1.0
P P2 4 0.1852 0.7447 0.5000 1.0
P P3 4 0.2529 0.5468 0.1654 1.0
P P4 4 0.2750 0.5517 0.8359 1.0
P P5 4 0.4923 0.0031 0.8279 1.0
O O6 4 0.0312 0.6861 0.9937 1.0
O O7 4 0.0851 0.1197 0.8519 1.0
O O8 4 0.0883 0.1167 0.1496 1.0
O O9 4 0.0884 0.5702 0.2072 1.0
O O10 4 0.1304 0.6000 0.7711 1.0
O O11 4 0.2093 0.5807 0.4992 1.0
O O12 4 0.2671 0.0965 0.3841 1.0
O O13 4 0.2760 0.6923 0.1002 1.0
O O14 4 0.2790 0.0942 0.6096 1.0
O O15 4 0.2953 0.6863 0.9117 1.0
O O16 4 0.3621 0.5797 0.2586 1.0
O O17 4 0.4126 0.5830 0.7635 1.0
O O18 4 0.4165 0.1158 0.1221 1.0
O O19 4 0.4216 0.1247 0.8879 1.0
]
|
[0.27,0.341,0.275,0.272,0.572,0.672,0.524,0.466,0.344,0.523,0.668,0.569,0.634,0.915,0.481,0.674,0.472,0.705,0.894,0.914,1.0,0.717,0.712,0.62,0.547,0.54,0.533,0.528,0.527,0.503,0.469,0.457,0.388,0.384,0.376,0.373,0.371,0.364,0.355,0.338]
|
COD
|
2104038
|
NaO6Si2Ti
|
data_[Na2Ti2Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2998]
_cell_length_b [6.5521]
_cell_length_c [6.5930]
_cell_angle_alpha [84.7800]
_cell_angle_beta [77.6900]
_cell_angle_gamma [77.7300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaTi(SiO3)2]
_chemical_formula_sum '[Na2 Ti2 Si4 O12]'
_cell_volume [218.3173]
_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 0.2447 0.1960 0.2997 1.0
Ti Ti1 2 0.2562 0.5982 0.9039 1.0
Si Si2 2 0.2407 0.1219 0.7954 1.0
Si Si3 2 0.2584 0.7004 0.3845 1.0
O O4 2 0.0136 0.1394 0.6581 1.0
O O5 2 0.1474 0.3058 0.9606 1.0
O O6 2 0.1946 0.6064 0.6164 1.0
O O7 2 0.3023 0.8884 0.8921 1.0
O O8 2 0.3546 0.5350 0.2003 1.0
O O9 2 0.4827 0.8454 0.3594 1.0
]
|
[0.738,0.735,0.331,0.624,0.624,0.629,0.825,0.825,0.852,0.856,0.926,0.831,0.785,0.735,0.399,0.739,0.699,0.4,0.682,0.682,1.0,0.973,0.912,0.682,0.681,0.654,0.634,0.631,0.607,0.596,0.564,0.555,0.55,0.548,0.542,0.541,0.534,0.524,0.524,0.488]
|
COD
|
2012918
|
NaO5TeV
|
data_[Na4V4Te4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8840]
_cell_length_b [11.3760]
_cell_length_c [6.8190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaVTeO5]
_chemical_formula_sum '[Na4 V4 Te4 O20]'
_cell_volume [444.6185]
_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 0.1805 0.7067 0.1845 1.0
V V1 4 0.3268 0.1206 0.5888 1.0
Te Te2 4 0.2420 0.0592 0.0963 1.0
O O3 4 0.1250 0.5927 0.5182 1.0
O O4 4 0.1399 0.2052 0.6701 1.0
O O5 4 0.1655 0.0542 0.3543 1.0
O O6 4 0.4374 0.0118 0.7754 1.0
O O7 4 0.4608 0.7021 0.9560 1.0
]
|
[0.244,0.244,0.524,0.346,0.672,0.559,0.498,0.33,0.676,0.487,0.419,0.802,0.523,0.461,0.648,0.356,0.955,0.958,0.349,0.298,1.0,0.836,0.784,0.722,0.576,0.453,0.447,0.414,0.406,0.393,0.352,0.322,0.298,0.297,0.292,0.289,0.282,0.28,0.279,0.272]
|
COD
|
1560880
|
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 [12.9910]
_cell_length_b [8.7410]
_cell_length_c [8.9380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1014.9486]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2228 0.6901 1.0
P P1 8 0.1651 0.2634 0.0491 1.0
P P2 4 0.0000 0.1851 0.2553 1.0
P P3 4 0.1721 0.5000 0.5000 1.0
P P4 4 0.2022 0.0000 0.5000 1.0
O O5 8 0.0945 0.2833 0.1875 1.0
O O6 8 0.1124 0.2722 0.9052 1.0
O O7 8 0.1161 0.4193 0.6187 1.0
O O8 8 0.1482 0.0844 0.6169 1.0
O O9 8 0.2190 0.1091 0.0865 1.0
O O10 8 0.2483 0.3877 0.0821 1.0
O O11 4 0.0000 0.0328 0.1878 1.0
O O12 4 0.0000 0.2098 0.4192 1.0
]
|
[0.273,0.416,0.476,0.709,0.221,0.752,0.87,0.345,0.674,0.996,0.888,0.219,0.57,0.998,0.339,0.592,0.263,0.4,0.607,0.751,1.0,0.702,0.613,0.591,0.545,0.496,0.461,0.408,0.39,0.383,0.376,0.354,0.307,0.266,0.25,0.244,0.242,0.232,0.224,0.223]
|
COD
|
2211231
|
BaK4S8V2
|
data_[K16Ba4V8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [8.9553]
_cell_length_b [18.3506]
_cell_length_c [9.8947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K4Ba(VS4)2]
_chemical_formula_sum '[K16 Ba4 V8 S32]'
_cell_volume [1626.0468]
_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 0.0000 0.2482 0.2500 1.0
K K1 8 0.1255 0.4232 0.5000 1.0
Ba Ba2 4 0.0000 0.0000 0.2500 1.0
V V3 8 0.2089 0.8657 0.0000 1.0
S S4 16 0.1910 0.4118 0.1778 1.0
S S5 8 0.0261 0.1074 0.0000 1.0
S S6 8 0.2327 0.2501 0.5000 1.0
]
|
[0.436,0.606,0.411,0.839,0.742,0.5,0.395,0.712,0.938,0.574,0.894,0.835,0.549,0.786,0.779,0.927,0.961,0.991,0.553,0.762,1.0,0.49,0.461,0.442,0.44,0.413,0.361,0.343,0.324,0.32,0.279,0.278,0.228,0.211,0.205,0.192,0.177,0.175,0.171,0.169]
|
COD
|
2233438
|
B4CeClH2O8
|
data_[Ce4B16H8Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
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 [Cc]
_cell_length_a [6.5169]
_cell_length_b [11.2450]
_cell_length_c [9.7575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CeB4H2ClO8]
_chemical_formula_sum '[Ce4 B16 H8 Cl4 O32]'
_cell_volume [689.7637]
_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 0.4806 0.2068 0.5643 1.0
B B1 4 0.0112 0.0338 0.6256 1.0
B B2 4 0.0809 0.2447 0.7169 1.0
B B3 4 0.1685 0.4466 0.6439 1.0
B B4 4 0.3287 0.0936 0.1939 1.0
H H5 4 0.2310 0.2060 0.9400 1.0
H H6 4 0.3940 0.0050 0.3760 1.0
Cl Cl7 4 0.1202 0.3245 0.3703 1.0
O O8 4 0.1027 0.0741 0.1207 1.0
O O9 4 0.1294 0.1361 0.6426 1.0
O O10 4 0.1335 0.2247 0.8706 1.0
O O11 4 0.2362 0.3358 0.6858 1.0
O O12 4 0.2933 0.4617 0.1124 1.0
O O13 4 0.3652 0.2181 0.1635 1.0
O O14 4 0.3688 0.0731 0.3477 1.0
O O15 4 0.4639 0.0148 0.1324 1.0
]
|
[0.495,0.495,0.425,0.659,0.661,0.922,0.755,0.463,0.738,0.472,0.363,0.51,0.884,0.463,0.738,0.751,0.972,0.414,0.369,0.63,1.0,0.981,0.966,0.913,0.896,0.893,0.889,0.823,0.804,0.801,0.792,0.791,0.782,0.774,0.767,0.731,0.707,0.699,0.668,0.662]
|
COD
|
2240568
|
N3NaO9Rb2
|
data_[Rb4Na2N6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.3270]
_cell_length_b [9.0790]
_cell_length_c [9.7180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Rb2Na(NO3)3]
_chemical_formula_sum '[Rb4 Na2 N6 O18]'
_cell_volume [469.9997]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.5000 0.0828 0.3346 1.0
Rb Rb1 2 0.5000 0.3784 0.6607 1.0
Na Na2 2 0.0000 0.2993 0.1151 1.0
N N3 2 0.0000 0.0537 0.6267 1.0
N N4 2 0.0000 0.4139 0.4141 1.0
N N5 2 0.5000 0.2516 0.9835 1.0
O O6 4 0.2020 0.3901 0.3557 1.0
O O7 4 0.2055 0.1047 0.5920 1.0
O O8 4 0.2971 0.2278 0.9225 1.0
O O9 2 0.0000 0.0580 0.2033 1.0
O O10 2 0.0000 0.4581 0.5370 1.0
O O11 2 0.5000 0.2981 0.1048 1.0
]
|
[0.344,0.344,0.374,0.296,0.411,0.304,0.304,0.785,0.448,0.453,0.448,0.442,0.185,0.492,0.601,0.325,0.376,0.662,0.441,0.631,1.0,0.901,0.827,0.598,0.581,0.532,0.52,0.494,0.396,0.376,0.366,0.35,0.31,0.291,0.28,0.271,0.266,0.264,0.256,0.238]
|
COD
|
2300715
|
Pt9Sc2Si3
|
data_[Sc8Si12Pt36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9580]
_cell_length_b [7.5200]
_cell_length_c [9.7110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc2(SiPt3)3]
_chemical_formula_sum '[Sc8 Si12 Pt36]'
_cell_volume [847.0797]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.1680 0.0855 0.2511 1.0
Si Si1 8 0.0886 0.2313 0.4974 1.0
Si Si2 4 0.2500 0.2500 0.0000 1.0
Pt Pt3 8 0.0590 0.0786 0.9254 1.0
Pt Pt4 8 0.1110 0.3038 0.7451 1.0
Pt Pt5 8 0.1148 0.4106 0.0748 1.0
Pt Pt6 8 0.2269 0.4140 0.4226 1.0
Pt Pt7 4 0.0000 0.3597 0.2500 1.0
]
|
[0.714,0.853,0.407,0.414,0.81,0.698,0.921,0.587,0.865,0.779,0.933,0.893,0.989,0.661,0.87,0.65,0.63,0.934,0.721,0.479,1.0,0.747,0.645,0.621,0.586,0.517,0.5,0.341,0.259,0.254,0.217,0.209,0.201,0.194,0.187,0.187,0.185,0.18,0.173,0.171]
|
COD
|
2107531
|
O3PbTi
|
data_[Ti1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9646]
_cell_length_b [3.9646]
_cell_length_c [3.9646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TiPbO3]
_chemical_formula_sum '[Ti1 Pb1 O3]'
_cell_volume [62.3158]
_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
[
Ti Ti0 1 0.5000 0.5000 0.5000 1.0
Pb Pb1 1 0.0000 0.0000 0.0000 1.0
O O2 3 0.0000 0.5000 0.5000 1.0
]
|
[0.741,0.632,0.842,0.94,0.892,0.792,0.792,0.988,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.878,0.703,0.681,0.485,0.428,0.383,0.292,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2108729
|
B12Yb
|
data_[Yb4B48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4608]
_cell_length_b [7.4608]
_cell_length_c [7.4608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbB12]
_chemical_formula_sum '[Yb4 B48]'
_cell_volume [415.2945]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.0000 0.0000 1.0
B B1 48 0.0000 0.1692 0.3308 1.0
]
|
[0.466,0.466,0.594,0.229,0.794,0.542,0.721,0.961,0.961,0.721,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.975,0.845,0.7,0.621,0.59,0.547,0.475,0.412,0.164,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2229261
|
Cs2Pd3Se6U
|
data_[Cs16U8Pd24Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [10.1034]
_cell_length_b [15.5046]
_cell_length_c [17.5503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Cs2U(PdSe2)3]
_chemical_formula_sum '[Cs16 U8 Pd24 Se48]'
_cell_volume [2749.2400]
_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 0.0000 0.1987 0.5000 1.0
Cs Cs1 8 0.2500 0.2500 0.2500 1.0
U U2 8 0.0000 0.0000 0.1668 1.0
Pd Pd3 16 0.1631 0.0000 0.3417 1.0
Pd Pd4 8 0.1735 0.0000 0.0000 1.0
Se Se5 32 0.1916 0.1100 0.0998 1.0
Se Se6 16 0.0000 0.1075 0.3000 1.0
]
|
[0.829,0.886,0.983,0.886,0.53,0.259,0.63,0.616,0.732,0.783,0.975,0.706,0.53,0.887,0.885,0.835,0.885,0.675,0.991,0.545,1.0,0.521,0.474,0.448,0.447,0.395,0.364,0.351,0.304,0.231,0.225,0.159,0.111,0.095,0.088,0.085,0.082,0.075,0.064,0.063]
|
COD
|
1529268
|
Mo2O8RbSm
|
data_[Rb4Sm4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.1431]
_cell_length_b [18.8195]
_cell_length_c [8.1641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [RbSm(MoO4)2]
_chemical_formula_sum '[Rb4 Sm4 Mo8 O32]'
_cell_volume [790.2079]
_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 0.2306 0.7500 1.0
Sm Sm1 4 0.0000 0.0071 0.2500 1.0
Mo Mo2 8 0.0210 0.4009 0.0180 1.0
O O3 8 0.0790 0.3150 0.4790 1.0
O O4 8 0.2350 0.3990 0.8400 1.0
O O5 8 0.2410 0.4660 0.5080 1.0
O O6 8 0.2450 0.4110 0.1760 1.0
]
|
[0.209,0.659,0.65,0.25,0.505,0.387,0.444,0.818,0.698,0.903,0.415,0.618,0.595,0.894,0.938,0.242,0.853,0.392,0.728,0.775,1.0,0.993,0.917,0.894,0.892,0.869,0.792,0.721,0.692,0.683,0.583,0.571,0.569,0.539,0.539,0.518,0.477,0.464,0.441,0.43]
|
COD
|
2016441
|
Cl4CsO2Re
|
data_[Cs4Re4Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6090]
_cell_length_b [10.3220]
_cell_length_c [11.7140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsRe(Cl2O)2]
_chemical_formula_sum '[Cs4 Re4 Cl16 O8]'
_cell_volume [798.6003]
_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 0.1872 0.6108 0.1531 1.0
Re Re1 4 0.3236 0.1890 0.0524 1.0
Cl Cl2 4 0.0040 0.2157 0.6169 1.0
Cl Cl3 4 0.1206 0.1002 0.9077 1.0
Cl Cl4 4 0.3151 0.1134 0.4333 1.0
Cl Cl5 4 0.4787 0.1770 0.6895 1.0
O O6 4 0.2905 0.0656 0.1465 1.0
O O7 4 0.4549 0.6505 0.5080 1.0
]
|
[0.719,0.494,0.659,0.241,0.448,0.334,0.54,0.586,0.627,0.492,0.724,0.488,0.386,0.58,0.555,0.589,0.952,0.466,0.987,0.315,1.0,0.838,0.764,0.763,0.706,0.683,0.659,0.624,0.615,0.612,0.609,0.602,0.575,0.571,0.57,0.57,0.566,0.537,0.533,0.515]
|
COD
|
4335253
|
F2Na9O20Si4U3
|
data_[Na9U3Si4O20F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.8420]
_cell_length_b [7.4110]
_cell_length_c [11.9020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na9U3Si4(O10F)2]
_chemical_formula_sum '[Na9 U3 Si4 O20 F2]'
_cell_volume [513.3682]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
[
Na+ 1.0
U5.66+ 5.66
Si4+ 4.0
O2- -2.0
F- -1.0
]
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
[
Na+ Na0 2 0.0000 0.2308 0.5000 1.0
Na+ Na1 2 0.2868 0.0000 0.7181 1.0
Na+ Na2 2 0.5000 0.2269 0.5000 1.0
Na+ Na3 2 0.5000 0.2575 0.0000 1.0
Na+ Na4 1 0.0000 0.5000 0.0000 1.0
U5.66+ U5 2 0.2858 0.5000 0.7152 1.0
U5.66+ U6 1 0.0000 0.0000 0.0000 1.0
Si4+ Si7 4 0.2036 0.2146 0.2351 1.0
O2- O8 4 0.0109 0.2922 0.7025 1.0
O2- O9 4 0.1732 0.2398 0.1005 1.0
O2- O10 4 0.4494 0.2858 0.2909 1.0
O2- O11 2 0.2023 0.0000 0.2596 1.0
O2- O12 2 0.2583 0.0000 0.9148 1.0
O2- O13 2 0.2625 0.5000 0.5599 1.0
O2- O14 2 0.3121 0.5000 0.8710 1.0
F- F15 2 0.2576 0.0000 0.5301 1.0
]
|
[0.215,0.437,0.935,0.538,0.77,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,1.0,1.0,0.0,0.0,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2018257
|
Dy2Mo3O12
|
data_[Dy4Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.2950]
_cell_length_b [7.2950]
_cell_length_c [10.5780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Dy2(MoO4)3]
_chemical_formula_sum '[Dy4 Mo6 O24]'
_cell_volume [562.9297]
_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
[
Dy Dy0 4 0.1869 0.6869 0.2627 1.0
Mo Mo1 4 0.2056 0.7056 0.6426 1.0
Mo Mo2 2 0.0000 0.0000 0.0000 1.0
O O3 8 0.0017 0.2620 0.7117 0.52
O O4 8 0.0050 0.1830 0.6869 0.48
O O5 8 0.0414 0.8110 0.0967 1.0
O O6 8 0.1721 0.7147 0.4794 0.5
O O7 4 0.1285 0.3715 0.3097 1.0
]
|
[0.28,0.515,0.515,0.574,0.503,0.845,0.33,0.271,0.303,0.186,0.641,0.341,0.341,0.591,0.792,0.625,0.625,0.386,0.886,0.986,1.0,0.952,0.926,0.853,0.85,0.665,0.66,0.656,0.648,0.645,0.617,0.608,0.599,0.569,0.566,0.562,0.554,0.519,0.501,0.453]
|
COD
|
2108646
|
Al3B4O12Sm
|
data_[Sm4Al12B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.2386]
_cell_length_b [9.3412]
_cell_length_c [11.1013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SmAl3(BO3)4]
_chemical_formula_sum '[Sm4 Al12 B16 O48]'
_cell_volume [730.7344]
_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
[
Sm Sm0 4 0.0000 0.0361 0.2500 1.0
Al Al1 8 0.0556 0.2499 0.5285 1.0
Al Al2 4 0.0000 0.4114 0.7500 1.0
B B3 8 0.1929 0.3136 0.2220 1.0
B B4 8 0.2488 0.4709 0.9954 1.0
O O5 8 0.0605 0.2405 0.1378 1.0
O O6 8 0.0944 0.0977 0.9363 1.0
O O7 8 0.0963 0.3968 0.9261 1.0
O O8 8 0.1602 0.2634 0.7052 1.0
O O9 8 0.1883 0.4577 0.2411 1.0
O O10 8 0.2499 0.1195 0.4973 1.0
]
|
[0.771,0.353,0.726,0.736,0.739,0.619,0.739,0.43,0.738,0.566,0.563,0.529,0.994,0.773,0.692,0.566,0.819,0.43,0.921,0.745,1.0,0.727,0.705,0.669,0.612,0.564,0.557,0.542,0.525,0.523,0.512,0.501,0.496,0.473,0.472,0.471,0.466,0.443,0.442,0.399]
|
COD
|
2300634
|
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 0.3859 0.7438 0.9276 1.0
Se Se1 4 0.1836 0.6391 0.6668 1.0
O O2 4 0.0137 0.6280 0.3507 1.0
O O3 4 0.3826 0.5600 0.5766 1.0
O O4 4 0.4137 0.5740 0.7907 1.0
F F5 4 0.2586 0.0700 0.4886 1.0
]
|
[0.605,0.342,0.298,0.281,0.532,0.664,0.494,0.393,0.314,0.605,0.796,0.808,0.414,0.691,0.493,0.612,0.767,0.651,0.856,0.819,1.0,0.817,0.767,0.759,0.652,0.57,0.523,0.519,0.498,0.426,0.382,0.363,0.342,0.336,0.33,0.309,0.288,0.271,0.259,0.248]
|
COD
|
2107300
|
F10KLu3
|
data_[K4Lu12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.0420]
_cell_length_b [8.0420]
_cell_length_c [13.1540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [KLu3F10]
_chemical_formula_sum '[K4 Lu12 F40]'
_cell_volume [736.7440]
_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 2 0.0000 0.0000 0.3016 1.0
K K1 2 0.3333 0.6667 0.5482 1.0
Lu Lu2 6 0.0108 0.5054 0.8027 1.0
Lu Lu3 6 0.1737 0.8263 0.0431 1.0
F F4 12 0.0030 0.3374 0.1693 1.0
F F5 6 0.0336 0.5168 0.9769 1.0
F F6 6 0.1119 0.2238 0.5106 1.0
F F7 6 0.1839 0.3677 0.8671 1.0
F F8 6 0.2229 0.4458 0.3416 1.0
F F9 2 0.3333 0.6667 0.0886 1.0
F F10 2 0.3333 0.6667 0.7564 1.0
]
|
[0.593,0.501,0.593,0.621,0.621,0.322,0.545,0.322,0.545,0.924,0.828,0.828,0.605,0.764,0.605,0.992,0.994,0.994,0.861,0.764,1.0,0.952,0.874,0.833,0.82,0.677,0.662,0.651,0.649,0.625,0.546,0.538,0.485,0.466,0.464,0.455,0.435,0.422,0.417,0.409]
|
COD
|
2205827
|
Ce4O14Si4
|
data_[Ce16Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [6.7964]
_cell_length_b [6.7964]
_cell_length_c [24.7282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [Ce2Si2O7]
_chemical_formula_sum '[Ce16 Si16 O56]'
_cell_volume [1142.2216]
_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
[
Ce Ce0 4 0.0811 0.6646 0.0156 1.0
Ce Ce1 4 0.1172 0.2346 0.1256 1.0
Ce Ce2 4 0.1675 0.5196 0.3678 1.0
Ce Ce3 4 0.2376 0.3012 0.7658 1.0
Si Si4 4 0.0053 0.7057 0.1450 1.0
Si Si5 4 0.1505 0.7668 0.7500 1.0
Si Si6 4 0.2598 0.6216 0.2433 1.0
Si Si7 4 0.3035 0.4055 0.9018 1.0
O O8 4 0.0397 0.4561 0.5985 1.0
O O9 4 0.0404 0.1533 0.2183 1.0
O O10 4 0.0553 0.2839 0.0247 1.0
O O11 4 0.1088 0.6174 0.8007 1.0
O O12 4 0.1212 0.5662 0.1910 1.0
O O13 4 0.1254 0.7569 0.2843 1.0
O O14 4 0.1330 0.1502 0.3675 1.0
O O15 4 0.1389 0.5714 0.9211 1.0
O O16 4 0.1845 0.2513 0.8632 1.0
O O17 4 0.1865 0.2084 0.6723 1.0
O O18 4 0.2369 0.4407 0.4736 1.0
O O19 4 0.2841 0.6292 0.7080 1.0
O O20 4 0.3276 0.4292 0.2756 1.0
O O21 4 0.4805 0.4848 0.1248 1.0
]
|
[0.321,0.321,0.488,0.488,0.988,0.988,0.856,0.856,0.472,0.472,0.507,0.507,0.302,0.302,0.961,0.961,0.825,0.825,0.504,0.504,1.0,0.918,0.303,0.278,0.268,0.264,0.258,0.254,0.224,0.223,0.22,0.218,0.207,0.207,0.19,0.189,0.158,0.157,0.155,0.155]
|
COD
|
2212577
|
Ag2H4O6Te
|
data_[Ag16Te8H32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [6.4186]
_cell_length_b [18.5845]
_cell_length_c [8.8790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ag2Te(H2O3)2]
_chemical_formula_sum '[Ag16 Te8 H32 O48]'
_cell_volume [1059.1446]
_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
[
Ag Ag0 16 0.0261 0.4201 0.2633 1.0
Te Te1 8 0.0000 0.0000 0.2480 1.0
H H2 16 0.0370 0.2720 0.2460 1.0
H H3 16 0.1240 0.1210 0.4600 1.0
O O4 16 0.0692 0.1664 0.4936 1.0
O O5 16 0.0707 0.2925 0.6399 1.0
O O6 16 0.0820 0.2946 0.3401 1.0
]
|
[0.398,0.43,0.43,0.398,0.506,0.844,0.678,0.678,0.972,0.844,0.903,0.681,0.681,0.903,0.923,0.923,0.769,0.972,0.692,0.793,1.0,0.87,0.855,0.719,0.708,0.603,0.465,0.456,0.456,0.421,0.401,0.396,0.347,0.332,0.286,0.283,0.111,0.101,0.093,0.091]
|
COD
|
1560870
|
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 [8.7290]
_cell_length_b [8.8840]
_cell_length_c [12.9210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1001.9974]
_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 0.2228 0.1903 0.5012 1.0
P P1 4 0.0071 0.5050 0.2023 1.0
P P2 4 0.1851 0.7448 0.0001 1.0
P P3 4 0.2553 0.5473 0.6654 1.0
P P4 4 0.2721 0.5511 0.3357 1.0
P P5 4 0.4937 0.0027 0.3278 1.0
O O6 4 0.0310 0.6873 0.4956 1.0
O O7 4 0.0862 0.1181 0.3518 1.0
O O8 4 0.0879 0.1166 0.6491 1.0
O O9 4 0.0928 0.5738 0.7096 1.0
O O10 4 0.1264 0.5973 0.2726 1.0
O O11 4 0.2095 0.5812 0.9996 1.0
O O12 4 0.2680 0.0956 0.8852 1.0
O O13 4 0.2777 0.0949 0.1103 1.0
O O14 4 0.2784 0.6920 0.5987 1.0
O O15 4 0.2933 0.6865 0.4107 1.0
O O16 4 0.3674 0.5802 0.7565 1.0
O O17 4 0.4063 0.5822 0.2612 1.0
O O18 4 0.4170 0.1157 0.6212 1.0
O O19 4 0.4212 0.1237 0.3866 1.0
]
|
[0.27,0.274,0.226,0.524,0.571,0.57,0.459,0.343,0.342,0.524,0.669,0.67,0.473,0.668,0.672,0.479,0.633,0.473,0.914,0.477,1.0,0.761,0.613,0.556,0.556,0.54,0.535,0.508,0.506,0.441,0.422,0.404,0.403,0.389,0.38,0.367,0.362,0.344,0.344,0.338]
|
COD
|
1560983
|
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 0.1897 1.0
P P1 8 0.1640 0.2358 0.5503 1.0
P P2 4 0.0000 0.3137 0.7538 1.0
P P3 4 0.1751 0.0000 0.0000 1.0
P P4 4 0.2042 0.5000 0.0000 1.0
O O5 8 0.0922 0.2190 0.6851 1.0
O O6 8 0.1119 0.2210 0.4082 1.0
O O7 8 0.1208 0.0821 0.1164 1.0
O O8 8 0.1512 0.4088 0.1140 1.0
O O9 8 0.2179 0.3920 0.5861 1.0
O O10 8 0.2466 0.1150 0.5841 1.0
O O11 4 0.0000 0.2895 0.9114 1.0
O O12 4 0.0000 0.4653 0.6879 1.0
]
|
[0.267,0.34,0.474,0.648,0.696,0.9,0.627,0.258,0.315,0.258,0.41,0.377,0.671,0.41,0.673,0.665,0.659,0.961,0.442,0.442,1.0,0.552,0.318,0.308,0.297,0.282,0.266,0.251,0.251,0.243,0.239,0.238,0.237,0.235,0.216,0.21,0.207,0.205,0.194,0.188]
|
COD
|
1560901
|
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 [8.7705]
_cell_length_b [8.9925]
_cell_length_c [13.0640]
_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 [1030.3410]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2229 0.1900 0.9994 1.0
P P1 4 0.0037 0.5027 0.2980 1.0
P P2 4 0.1851 0.7449 0.5001 1.0
P P3 4 0.2590 0.5480 0.8349 1.0
P P4 4 0.2679 0.5504 0.1646 1.0
P P5 4 0.4970 0.0016 0.1724 1.0
O O6 4 0.0310 0.6885 0.0026 1.0
O O7 4 0.0863 0.1180 0.1485 1.0
O O8 4 0.0880 0.1158 0.8515 1.0
O O9 4 0.1014 0.5806 0.7853 1.0
O O10 4 0.1180 0.5916 0.2235 1.0
O O11 4 0.2093 0.5821 0.5006 1.0
O O12 4 0.2706 0.0962 0.6138 1.0
O O13 4 0.2753 0.0951 0.3886 1.0
O O14 4 0.2825 0.6896 0.9027 1.0
O O15 4 0.2874 0.6872 0.0917 1.0
O O16 4 0.3781 0.5809 0.7485 1.0
O O17 4 0.3973 0.5836 0.2431 1.0
O O18 4 0.4189 0.1175 0.8804 1.0
O O19 4 0.4191 0.1212 0.1152 1.0
]
|
[0.271,0.46,0.564,0.518,0.518,0.665,0.625,0.474,0.901,0.696,0.665,0.901,0.467,0.646,0.316,0.672,0.672,0.669,0.66,0.601,1.0,0.738,0.734,0.705,0.699,0.542,0.522,0.5,0.497,0.496,0.491,0.452,0.42,0.407,0.388,0.367,0.362,0.361,0.349,0.342]
|
COD
|
2205614
|
H16N2NiO16P4
|
data_[Ni1P4H16N2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
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 [7.0344]
_cell_length_b [7.3214]
_cell_length_c [7.7920]
_cell_angle_alpha [81.5300]
_cell_angle_beta [70.9100]
_cell_angle_gamma [88.2100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiP4H16(NO8)2]
_chemical_formula_sum '[Ni1 P4 H16 N2 O16]'
_cell_volume [375.0340]
_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
[
Ni Ni0 1 0.0000 0.5000 0.0000 1.0
P P1 2 0.1529 0.7403 0.2583 1.0
P P2 2 0.2602 0.2116 0.7437 1.0
H H3 2 0.1070 0.6970 0.6740 1.0
H H4 2 0.1120 0.8090 0.7980 1.0
H H5 2 0.2290 0.9710 0.0610 1.0
H H6 2 0.3330 0.3720 0.1670 1.0
H H7 2 0.3820 0.1780 0.1940 1.0
H H8 2 0.4130 0.3010 0.3154 1.0
H H9 2 0.4450 0.7190 0.4200 1.0
H H10 2 0.4560 0.6810 0.8770 1.0
N N11 2 0.4186 0.2926 0.2002 1.0
O O12 2 0.0536 0.7156 0.7841 1.0
O O13 2 0.0844 0.2319 0.6517 1.0
O O14 2 0.1879 0.6180 0.1112 1.0
O O15 2 0.2250 0.6680 0.4168 1.0
O O16 2 0.2459 0.0167 0.8443 1.0
O O17 2 0.2485 0.9351 0.1698 1.0
O O18 2 0.2493 0.3609 0.8588 1.0
O O19 2 0.4451 0.2364 0.5639 1.0
]
|
[0.205,0.384,0.309,0.326,0.287,0.416,0.286,0.477,0.535,0.581,0.358,0.506,0.606,0.64,0.748,0.273,0.529,0.842,0.578,0.346,1.0,0.958,0.915,0.859,0.627,0.54,0.53,0.517,0.516,0.509,0.5,0.44,0.439,0.438,0.429,0.427,0.421,0.408,0.406,0.405]
|
COD
|
2206346
|
F2FeH3K2O8P2
|
data_[K4Fe2P4H6O16F4]
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
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 [4.7586]
_cell_length_b [8.2530]
_cell_length_c [10.7580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2FeP2H3(O4F)2]
_chemical_formula_sum '[K4 Fe2 P4 H6 O16 F4]'
_cell_volume [421.9752]
_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 0.4954 0.6007 0.1675 1.0
Fe Fe1 2 0.5000 0.0000 0.0000 1.0
P P2 4 0.0145 0.2402 0.0863 1.0
H H3 4 0.0280 0.1572 0.7617 1.0
H H4 4 0.0540 0.0261 0.5062 0.5
O O5 4 0.0946 0.7080 0.7837 1.0
O O6 4 0.1511 0.1111 0.5303 1.0
O O7 4 0.2318 0.1106 0.1075 1.0
O O8 4 0.2445 0.6915 0.4892 1.0
F F9 4 0.3227 0.0914 0.8518 1.0
]
|
[0.318,0.597,0.619,0.309,0.296,0.36,0.536,0.512,0.407,0.376,0.657,0.418,0.753,0.621,0.898,0.39,0.42,0.419,0.927,0.926,1.0,0.951,0.745,0.566,0.547,0.524,0.489,0.472,0.468,0.428,0.424,0.407,0.403,0.394,0.388,0.385,0.355,0.351,0.348,0.338]
|
COD
|
2227109
|
Mo9Se11Tl2
|
data_[Tl12Mo54Se66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.6212]
_cell_length_b [9.6212]
_cell_length_c [36.3316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl2Mo9Se11]
_chemical_formula_sum '[Tl12 Mo54 Se66]'
_cell_volume [2912.5517]
_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
[
Tl Tl0 6 0.0000 0.0000 0.1709 1.0
Tl Tl1 6 0.0000 0.0000 0.2677 1.0
Mo Mo2 18 0.0089 0.1650 0.4699 1.0
Mo Mo3 18 0.0150 0.1653 0.5934 1.0
Mo Mo4 18 0.0155 0.1686 0.0314 1.0
Se Se5 18 0.0070 0.3745 0.6400 1.0
Se Se6 18 0.0070 0.3710 0.0785 1.0
Se Se7 18 0.0118 0.3628 0.1990 1.0
Se Se8 6 0.0000 0.0000 0.0863 1.0
Se Se9 6 0.0000 0.0000 0.3516 1.0
]
|
[0.79,0.771,0.699,0.824,0.954,0.773,0.316,0.912,0.367,0.737,0.42,0.796,0.447,0.846,0.22,0.921,0.77,0.776,0.776,0.316,1.0,0.941,0.865,0.84,0.822,0.759,0.697,0.625,0.461,0.4,0.348,0.337,0.335,0.316,0.293,0.275,0.268,0.258,0.241,0.214]
|
COD
|
2010931
|
AsCsO5Ti
|
data_[Cs8Ti8As8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.4892]
_cell_length_b [6.8637]
_cell_length_c [10.6908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CsTiAsO5]
_chemical_formula_sum '[Cs8 Ti8 As8 O40]'
_cell_volume [989.8165]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1099 0.6940 0.6437 0.204
Cs Cs1 4 0.1108 0.6998 0.6198 0.796
Cs Cs2 4 0.1109 0.2901 0.4096 0.2
Cs Cs3 4 0.1139 0.2852 0.3757 0.8
Ti Ti4 4 0.1276 0.0030 0.0261 1.0
Ti Ti5 4 0.2483 0.7653 0.2774 1.0
As As6 4 0.0011 0.1741 0.7824 1.0
As As7 4 0.1777 0.5011 0.0368 1.0
O O8 4 0.0145 0.9743 0.1611 1.0
O O9 4 0.0152 0.0387 0.9121 1.0
O O10 4 0.1022 0.6926 0.3077 1.0
O O11 4 0.1022 0.3158 0.7616 1.0
O O12 4 0.1103 0.6999 0.9998 1.0
O O13 4 0.1113 0.3006 0.0735 1.0
O O14 4 0.2161 0.9417 0.1669 1.0
O O15 4 0.2171 0.0578 0.9176 1.0
O O16 4 0.2440 0.9490 0.4180 1.0
O O17 4 0.2470 0.0473 0.6603 1.0
]
|
[0.238,0.702,0.821,0.364,0.606,0.352,0.604,0.372,0.337,0.235,0.473,0.613,0.356,0.907,0.381,0.657,0.672,0.485,0.978,0.546,1.0,0.907,0.905,0.903,0.857,0.783,0.771,0.742,0.73,0.666,0.66,0.626,0.62,0.618,0.58,0.553,0.544,0.543,0.54,0.538]
|
COD
|
1560977
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7690]
_cell_length_b [8.9310]
_cell_length_c [13.0160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1019.3603]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2231 0.6898 0.4999 1.0
P P1 4 0.0008 0.0016 0.7957 1.0
P P2 4 0.1862 0.2468 0.0006 1.0
P P3 4 0.2634 0.0512 0.3362 1.0
P P4 4 0.2645 0.0487 0.6641 1.0
P P5 4 0.4994 0.0000 0.8250 1.0
O O6 4 0.0330 0.1881 0.5011 1.0
O O7 4 0.0837 0.6139 0.6470 1.0
O O8 4 0.0875 0.6189 0.3458 1.0
O O9 4 0.1095 0.0877 0.2815 1.0
O O10 4 0.1119 0.0822 0.7166 1.0
O O11 4 0.2126 0.0851 0.0014 1.0
O O12 4 0.2725 0.5924 0.1127 1.0
O O13 4 0.2741 0.5927 0.8865 1.0
O O14 4 0.2820 0.1854 0.5916 1.0
O O15 4 0.2890 0.1890 0.4029 1.0
O O16 4 0.3872 0.0770 0.7514 1.0
O O17 4 0.3884 0.0858 0.2577 1.0
O O18 4 0.4157 0.6199 0.3793 1.0
O O19 4 0.4230 0.6164 0.6191 1.0
]
|
[0.268,0.34,0.567,0.567,0.521,0.521,0.34,0.272,0.462,0.65,0.272,0.47,0.701,0.908,0.47,0.475,0.225,0.457,0.26,0.26,1.0,0.483,0.385,0.365,0.343,0.334,0.287,0.281,0.235,0.233,0.223,0.221,0.218,0.212,0.208,0.205,0.202,0.197,0.196,0.196]
|
COD
|
2016941
|
F2O7Te2V2
|
data_[V2Te2O7F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [P-1]
_cell_length_a [4.8820]
_cell_length_b [5.1120]
_cell_length_c [7.2430]
_cell_angle_alpha [108.1700]
_cell_angle_beta [91.6400]
_cell_angle_gamma [92.6300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2Te2O7F2]
_chemical_formula_sum '[V2 Te2 O7 F2]'
_cell_volume [171.3919]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.2474 0.6515 0.6347 1.0
Te Te1 2 0.2818 0.6907 0.1762 1.0
O O2 2 0.0771 0.6035 0.3735 1.0
O O3 2 0.1536 0.9444 0.7641 1.0
O O4 2 0.4861 0.5995 0.8528 1.0
O O5 1 0.0000 0.5000 0.0000 1.0
F F6 2 0.4254 0.2538 0.4842 1.0
]
|
[0.296,0.451,0.647,0.279,0.609,0.567,0.36,0.56,0.511,0.592,0.361,0.346,0.68,0.632,0.361,0.689,0.637,0.751,0.518,0.637,1.0,0.826,0.819,0.737,0.737,0.727,0.701,0.686,0.67,0.649,0.614,0.567,0.558,0.557,0.548,0.544,0.534,0.493,0.476,0.474]
|
COD
|
2241733
|
GeLi2Mo3O8
|
data_[Li4Ge2Mo6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7268]
_cell_length_b [5.7268]
_cell_length_c [9.9841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2GeMo3O8]
_chemical_formula_sum '[Li4 Ge2 Mo6 O16]'
_cell_volume [283.5722]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0810 1.0
Li Li1 2 0.3333 0.6667 0.4900 1.0
Ge Ge2 2 0.3333 0.6667 0.0939 1.0
Mo Mo3 6 0.1894 0.3788 0.8089 1.0
O O4 6 0.0410 0.5205 0.9536 1.0
O O5 6 0.1704 0.3408 0.1906 1.0
O O6 2 0.0000 0.0000 0.3974 1.0
O O7 2 0.3333 0.6667 0.6680 1.0
]
|
[0.723,0.66,0.66,0.197,0.613,0.847,0.613,0.197,0.847,0.399,0.399,0.506,0.506,0.415,0.415,0.401,0.36,0.401,0.36,0.579,1.0,0.704,0.623,0.609,0.592,0.564,0.536,0.534,0.522,0.501,0.474,0.455,0.437,0.427,0.38,0.254,0.25,0.247,0.244,0.231]
|
COD
|
1560866
|
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 [8.7360]
_cell_length_b [8.8850]
_cell_length_c [12.9390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1004.2886]
_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 0.2227 0.1905 0.5012 1.0
P P1 4 0.0077 0.5051 0.2023 1.0
P P2 4 0.1852 0.7445 0.0001 1.0
P P3 4 0.2548 0.5470 0.6655 1.0
P P4 4 0.2727 0.5515 0.3357 1.0
P P5 4 0.4938 0.0030 0.3279 1.0
O O6 4 0.0299 0.6877 0.4954 1.0
O O7 4 0.0859 0.1190 0.3520 1.0
O O8 4 0.0876 0.1166 0.6490 1.0
O O9 4 0.0925 0.5731 0.7092 1.0
O O10 4 0.1275 0.5978 0.2719 1.0
O O11 4 0.2091 0.5787 0.0003 1.0
O O12 4 0.2680 0.0953 0.8849 1.0
O O13 4 0.2779 0.0942 0.1104 1.0
O O14 4 0.2781 0.6918 0.5987 1.0
O O15 4 0.2927 0.6877 0.4113 1.0
O O16 4 0.3664 0.5804 0.7569 1.0
O O17 4 0.4083 0.5840 0.2615 1.0
O O18 4 0.4171 0.1163 0.6216 1.0
O O19 4 0.4219 0.1240 0.3867 1.0
]
|
[0.27,0.274,0.343,0.341,0.524,0.571,0.226,0.465,0.459,0.671,0.666,0.672,0.632,0.479,0.676,0.891,0.914,0.705,0.583,0.261,1.0,0.974,0.909,0.809,0.659,0.598,0.578,0.573,0.548,0.534,0.486,0.44,0.413,0.408,0.396,0.389,0.34,0.34,0.319,0.313]
|
COD
|
2208448
|
H2Na3O6Os
|
data_[Na6H4Os2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7605]
_cell_length_b [9.2995]
_cell_length_c [5.9485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3H2OsO6]
_chemical_formula_sum '[Na6 H4 Os2 O12]'
_cell_volume [280.9200]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.4553 0.0719 0.7497 1.0
Na Na1 2 0.0207 0.2500 0.9850 1.0
H H2 4 0.0420 0.5390 0.7590 1.0
Os Os3 2 0.2190 0.7500 0.6190 1.0
O O4 4 0.1800 0.5850 0.8527 1.0
O O5 4 0.2585 0.6095 0.4299 1.0
O O6 2 0.1298 0.2500 0.5210 1.0
O O7 2 0.4624 0.2500 0.1089 1.0
]
|
[0.33,0.38,0.288,0.57,0.398,0.407,0.593,0.548,0.754,0.624,0.221,0.695,0.347,0.727,0.8,0.556,0.747,0.526,0.476,0.633,1.0,0.957,0.939,0.878,0.868,0.867,0.842,0.825,0.824,0.793,0.783,0.767,0.717,0.656,0.637,0.628,0.611,0.58,0.573,0.56]
|
COD
|
1529273
|
F7H12N3Sn
|
data_[Sn8H96N24F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
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 [Pa-3]
_cell_length_a [12.0866]
_cell_length_b [12.0866]
_cell_length_c [12.0866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [SnH12N3F7]
_chemical_formula_sum '[Sn8 H96 N24 F56]'
_cell_volume [1765.6818]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0000 0.0000 1.0
Sn Sn1 4 0.0000 0.0000 0.5000 1.0
H H2 24 0.0044 0.2346 0.3412 1.0
H H3 24 0.0046 0.6716 0.7491 1.0
H H4 24 0.0105 0.7047 0.2792 1.0
H H5 24 0.1043 0.2413 0.7574 1.0
N N6 24 0.0150 0.2421 0.7646 1.0
F F7 24 0.0212 0.0240 0.6574 1.0
F F8 24 0.0567 0.6120 0.3978 1.0
F F9 8 0.2402 0.2402 0.2402 1.0
]
|
[0.328,0.231,0.47,0.283,0.681,0.556,0.582,0.528,0.528,0.727,0.633,0.633,0.608,0.608,0.772,0.772,0.75,0.404,0.5,0.727,1.0,0.761,0.749,0.688,0.441,0.436,0.433,0.407,0.406,0.384,0.357,0.343,0.334,0.328,0.308,0.305,0.287,0.269,0.239,0.217]
|
COD
|
2208331
|
Cd3H6O16Rb2S3
|
data_[Rb8Cd12H24S12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
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 [Cmc2_1]
_cell_length_a [19.1160]
_cell_length_b [8.0147]
_cell_length_c [10.0475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Rb2Cd3H6S3O16]
_chemical_formula_sum '[Rb8 Cd12 H24 S12 O64]'
_cell_volume [1539.3675]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1917 0.0370 0.7863 1.0
Cd Cd1 8 0.0877 0.4643 0.3339 1.0
Cd Cd2 4 0.0000 0.1924 0.0502 1.0
H H3 8 0.1120 0.1757 0.5045 1.0
H H4 8 0.1755 0.2391 0.4585 1.0
H H5 4 0.0000 0.3316 0.1792 1.0
H H6 4 0.0000 0.4894 0.5433 1.0
S S7 8 0.1747 0.3022 0.0587 1.0
S S8 4 0.0000 0.1875 0.7154 1.0
O O9 8 0.0587 0.2950 0.7120 1.0
O O10 8 0.1204 0.1702 0.0583 1.0
O O11 8 0.1328 0.2363 0.4521 1.0
O O12 8 0.1588 0.4256 0.1591 1.0
O O13 8 0.1775 0.3841 0.9275 1.0
O O14 8 0.2418 0.2261 0.0882 1.0
O O15 4 0.0000 0.0797 0.8322 1.0
O O16 4 0.0000 0.0874 0.5909 1.0
O O17 4 0.0000 0.2954 0.2598 1.0
O O18 4 0.0000 0.4529 0.9711 1.0
]
|
[0.286,0.706,0.418,0.83,0.65,0.791,0.994,0.669,0.303,0.398,0.222,0.222,0.508,0.892,0.761,0.221,0.669,0.411,0.718,0.303,1.0,0.668,0.609,0.511,0.485,0.34,0.338,0.288,0.28,0.278,0.274,0.271,0.27,0.259,0.258,0.252,0.249,0.248,0.246,0.244]
|
COD
|
4124699
|
Al2Ca2O7Si
|
data_[Ca4Al4Si2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.6723]
_cell_length_b [7.6723]
_cell_length_c [5.0592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ca2Al2SiO7]
_chemical_formula_sum '[Ca4 Al4 Si2 O14]'
_cell_volume [297.8082]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1611 0.6611 0.4879 1.0
Al Al1 2 0.0000 0.0000 0.0000 1.0
Si Si2 4 0.1422 0.3578 0.9567 0.5
Al Al3 4 0.1422 0.3578 0.9567 0.5
O O4 8 0.0843 0.1666 0.7993 1.0
O O5 4 0.1434 0.3566 0.2811 1.0
O O6 2 0.0000 0.5000 0.8196 1.0
]
|
[0.436,0.68,0.58,0.964,0.737,0.823,0.62,0.86,0.846,0.526,0.627,0.494,0.876,0.886,0.288,0.411,0.494,0.526,0.847,0.67,1.0,0.786,0.435,0.333,0.285,0.266,0.243,0.232,0.227,0.224,0.222,0.219,0.198,0.189,0.182,0.163,0.138,0.12,0.117,0.117]
|
COD
|
2012739
|
Cd6KO24P7
|
data_[K2Cd12P14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4790]
_cell_length_b [27.1120]
_cell_length_c [6.7690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KCd6P7O24]
_chemical_formula_sum '[K2 Cd12 P14 O48]'
_cell_volume [961.0100]
_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 0.2879 0.2500 0.3631 1.0
Cd Cd1 4 0.1083 0.6830 0.2938 1.0
Cd Cd2 4 0.1823 0.5433 0.6866 1.0
Cd Cd3 4 0.2148 0.0989 0.0794 1.0
P P4 4 0.2451 0.6698 0.8226 1.0
P P5 4 0.2908 0.5249 0.2081 1.0
P P6 4 0.3271 0.1084 0.6081 1.0
P P7 2 0.4712 0.2500 0.8951 1.0
O O8 4 0.0561 0.6679 0.9491 1.0
O O9 4 0.1360 0.6968 0.6209 1.0
O O10 4 0.1374 0.5491 0.0079 1.0
O O11 4 0.1384 0.5203 0.3621 1.0
O O12 4 0.1506 0.0958 0.3944 1.0
O O13 4 0.1728 0.1212 0.7556 1.0
O O14 4 0.3768 0.6217 0.8086 1.0
O O15 4 0.4073 0.0241 0.1744 1.0
O O16 4 0.4614 0.0574 0.6939 1.0
O O17 4 0.4811 0.6467 0.3980 1.0
O O18 4 0.4861 0.7040 0.9566 1.0
O O19 2 0.1920 0.2500 0.7748 1.0
O O20 2 0.3447 0.7500 0.2337 1.0
]
|
[0.594,0.318,0.811,0.218,0.867,0.582,0.816,0.109,0.966,0.38,0.802,0.892,0.453,0.072,0.367,0.262,0.202,0.614,0.559,0.622,1.0,0.765,0.66,0.628,0.555,0.55,0.506,0.479,0.451,0.447,0.425,0.418,0.4,0.396,0.351,0.34,0.322,0.317,0.314,0.291]
|
COD
|
7036923
|
Ba2LaNbO6
|
data_[Ba4La2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4353]
_cell_length_b [6.0588]
_cell_length_c [6.0309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2LaNbO6]
_chemical_formula_sum '[Ba4 La2 Nb2 O12]'
_cell_volume [312.1131]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2476 0.5000 0.2454 1.0
La La1 2 0.0000 0.0000 0.0000 1.0
Nb Nb2 2 0.0000 0.5000 0.5000 1.0
O O3 8 0.0160 0.2580 0.7323 1.0
O O4 4 0.2190 0.5000 0.6440 1.0
]
|
[0.815,0.804,0.2,0.406,0.715,0.514,0.816,0.858,0.89,0.974,0.404,0.68,0.816,0.682,0.973,0.975,0.621,0.857,0.623,0.469,1.0,0.867,0.829,0.686,0.602,0.57,0.569,0.506,0.481,0.463,0.414,0.398,0.395,0.391,0.379,0.371,0.369,0.363,0.32,0.308]
|
COD
|
2241454
|
CdPt2Sr2
|
data_[Sr4Cd2Pt4]
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
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5596]
_cell_length_b [5.9351]
_cell_length_c [9.1874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr2CdPt2]
_chemical_formula_sum '[Sr4 Cd2 Pt4]'
_cell_volume [248.6265]
_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 0.0000 0.5000 0.1999 1.0
Cd Cd1 2 0.0000 0.0000 0.0000 1.0
Pt Pt2 4 0.0000 0.2303 0.5000 1.0
]
|
[0.492,0.35,0.848,0.915,0.848,0.887,0.603,0.887,0.435,0.4,0.701,0.56,0.492,0.35,0.936,0.52,0.671,0.883,0.829,0.632,1.0,0.669,0.647,0.585,0.502,0.488,0.423,0.406,0.384,0.38,0.348,0.298,0.275,0.255,0.243,0.24,0.237,0.223,0.198,0.177]
|
COD
|
2103458
|
K2O12P3TiY
|
data_[K8Y4Ti4.0P12O48]
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
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.1318]
_cell_length_b [10.1318]
_cell_length_c [10.1318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2YTi(PO4)3]
_chemical_formula_sum '[K8 Y4 Ti4.0 P12 O48]'
_cell_volume [1040.0634]
_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 0.0691 0.0691 0.0691 1.0
K K1 4 0.2048 0.7048 0.7952 1.0
Y Y2 4 0.0835 0.9165 0.4165 0.614
Ti Ti3 4 0.0835 0.9165 0.4165 0.386
Y Y4 4 0.1482 0.3518 0.6482 0.386
Ti Ti5 4 0.1482 0.3518 0.6482 0.614
P P6 12 0.0382 0.7341 0.1239 1.0
O O7 12 0.0101 0.0973 0.3463 1.0
O O8 12 0.0188 0.9540 0.7950 1.0
O O9 12 0.0218 0.8180 0.2454 1.0
O O10 12 0.0810 0.1820 0.7347 1.0
]
|
[0.309,0.309,0.367,0.367,0.486,0.486,0.706,0.706,0.69,0.69,0.915,0.537,0.367,0.621,0.621,0.915,0.621,0.367,0.507,0.621,1.0,0.914,0.498,0.496,0.354,0.334,0.333,0.332,0.318,0.312,0.289,0.274,0.272,0.27,0.257,0.257,0.249,0.248,0.237,0.235]
|
COD
|
2104461
|
BaF4Mn
|
data_[Ba4Mn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2202]
_cell_length_b [15.1002]
_cell_length_c [6.0001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaMnF4]
_chemical_formula_sum '[Ba4 Mn4 F16]'
_cell_volume [382.3667]
_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 0.1559 0.9540 1.0
Mn Mn1 4 0.0000 0.4159 -0.0000 1.0
F F2 4 0.0000 0.0812 0.5190 1.0
F F3 4 0.0000 0.2994 0.1981 1.0
F F4 4 0.0000 0.3355 0.7222 1.0
F F5 4 0.0000 0.4632 0.3419 1.0
]
|
[0.632,0.816,0.922,0.868,0.96,0.745,0.632,0.745,0.881,0.565,0.937,0.922,0.553,0.44,0.988,0.848,0.764,0.881,0.523,0.523,1.0,0.927,0.908,0.899,0.884,0.868,0.868,0.858,0.827,0.806,0.804,0.791,0.775,0.775,0.753,0.748,0.746,0.744,0.722,0.697]
|
COD
|
1560953
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7590]
_cell_length_b [8.9870]
_cell_length_c [13.0280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1025.4777]
_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 0.2772 0.6904 0.9987 1.0
P P1 4 0.0069 0.5026 0.1745 1.0
P P2 4 0.2255 0.0518 0.1634 1.0
P P3 4 0.2457 0.0478 0.8354 1.0
P P4 4 0.3134 0.2461 0.5003 1.0
P P5 4 0.4915 0.0061 0.2950 1.0
O O6 4 0.0778 0.6227 0.1150 1.0
O O7 4 0.0833 0.6153 0.8751 1.0
O O8 4 0.0903 0.0831 0.2362 1.0
O O9 4 0.1343 0.0812 0.7437 1.0
O O10 4 0.2056 0.1847 0.0882 1.0
O O11 4 0.2199 0.5921 0.3902 1.0
O O12 4 0.2231 0.1921 0.9006 1.0
O O13 4 0.2298 0.5951 0.6159 1.0
O O14 4 0.2905 0.0848 0.5006 1.0
O O15 4 0.3717 0.0978 0.2259 1.0
O O16 4 0.4089 0.0705 0.7927 1.0
O O17 4 0.4127 0.6150 0.8482 1.0
O O18 4 0.4166 0.6195 0.1508 1.0
O O19 4 0.4663 0.1857 0.0067 1.0
]
|
[0.267,0.462,0.273,0.339,0.518,0.567,0.342,0.271,0.627,0.564,0.519,0.903,0.697,0.669,0.663,0.225,0.473,0.467,0.648,0.882,1.0,0.76,0.701,0.662,0.547,0.531,0.508,0.507,0.471,0.469,0.449,0.44,0.39,0.385,0.382,0.368,0.349,0.348,0.33,0.328]
|
COD
|
2103866
|
C10Mn2O10
|
data_[Mn8C40O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2971]
_cell_length_b [6.8799]
_cell_length_c [14.1257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn(CO)5]
_chemical_formula_sum '[Mn8 C40 O40]'
_cell_volume [1343.0135]
_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
[
Mn Mn0 8 0.0691 0.2367 0.2235 1.0
C C1 8 0.0246 0.0048 0.6512 1.0
C C2 8 0.0289 0.3452 0.4218 1.0
C C3 8 0.1015 0.4834 0.2922 1.0
C C4 8 0.1491 0.1190 0.3713 1.0
C C5 8 0.1625 0.7546 0.7013 1.0
O O6 8 0.0031 0.1492 0.8987 1.0
O O7 8 0.0900 0.4070 0.5123 1.0
O O8 8 0.1210 0.3641 0.8322 1.0
O O9 8 0.1993 0.0463 0.4619 1.0
O O10 8 0.2224 0.7484 0.6893 1.0
]
|
[0.64,0.74,0.484,0.411,0.527,0.669,0.648,0.393,0.721,0.826,0.457,0.82,0.546,0.854,0.228,0.744,0.921,0.533,0.885,0.53,1.0,0.608,0.442,0.424,0.407,0.378,0.292,0.291,0.271,0.245,0.238,0.234,0.232,0.22,0.215,0.197,0.178,0.176,0.168,0.166]
|
COD
|
2242811
|
F8Li4Zr
|
data_[Li16Zr4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5959]
_cell_length_b [9.6218]
_cell_length_c [5.6735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li4ZrF8]
_chemical_formula_sum '[Li16 Zr4 F32]'
_cell_volume [523.8333]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1024 0.5813 0.1293 1.0
Li Li1 8 0.1307 0.5582 0.6187 1.0
Zr Zr2 4 0.1348 0.2500 0.8814 0.0389
Zr Zr3 4 0.1356 0.2500 0.3710 0.9611
F F4 8 0.0210 0.1176 0.1465 1.0
F F5 8 0.0233 0.1216 0.6029 1.0
F F6 8 0.2355 0.0379 0.3730 1.0
F F7 4 0.2113 0.7500 0.1209 1.0
F F8 4 0.2138 0.7500 0.6207 1.0
]
|
[0.617,0.414,0.888,0.599,0.366,0.869,0.767,0.205,0.983,0.145,0.785,0.537,0.365,0.731,0.416,0.473,0.818,0.709,0.627,0.62,1.0,0.849,0.769,0.73,0.591,0.589,0.539,0.53,0.464,0.458,0.444,0.399,0.396,0.387,0.358,0.354,0.341,0.32,0.307,0.28]
|
COD
|
2230165
|
O12P3RbSn2
|
data_[Rb6Sn12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.3400]
_cell_length_b [8.3400]
_cell_length_c [24.0070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [RbSn2(PO4)3]
_chemical_formula_sum '[Rb6 Sn12 P18 O72]'
_cell_volume [1446.1077]
_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
[
Rb Rb0 3 -0.0000 0.0000 0.5000 1.0
Rb Rb1 3 0.0000 0.0000 0.0000 1.0
Sn Sn2 6 0.0000 0.0000 0.1553 1.0
Sn Sn3 6 0.0000 0.0000 0.3504 1.0
P P4 18 0.0014 0.7128 0.7505 1.0
O O5 18 0.0250 0.2003 0.5961 1.0
O O6 18 0.0405 0.8236 0.6968 1.0
O O7 18 0.0709 0.2172 0.8967 1.0
O O8 18 0.0874 0.2292 0.2035 1.0
]
|
[0.842,0.703,0.434,0.367,0.663,0.785,0.831,0.932,0.769,0.768,0.794,0.504,0.668,0.859,0.784,0.717,0.32,0.498,0.806,0.93,1.0,0.996,0.839,0.823,0.783,0.721,0.678,0.477,0.439,0.42,0.278,0.277,0.26,0.205,0.194,0.191,0.181,0.18,0.176,0.132]
|
COD
|
2101943
|
Cl5Mo
|
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 [Pnma]
_cell_length_a [11.7000]
_cell_length_b [17.8740]
_cell_length_c [6.0850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MoCl5]
_chemical_formula_sum '[Mo8 Cl40]'
_cell_volume [1272.5305]
_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 8 0.1247 0.1416 0.0903 1.0
Cl Cl1 8 0.0023 0.1538 0.8018 1.0
Cl Cl2 8 0.0123 0.0572 0.2660 1.0
Cl Cl3 8 0.2395 0.0585 0.9143 1.0
Cl Cl4 8 0.2451 0.1543 0.3813 1.0
Cl Cl5 4 0.0148 0.2500 0.2601 1.0
Cl Cl6 4 0.2348 0.2500 0.9199 1.0
]
|
[0.83,0.888,0.408,0.737,0.647,0.394,0.971,0.48,0.964,0.996,0.473,0.517,0.81,0.911,0.817,0.938,0.831,0.507,0.548,0.862,1.0,0.854,0.821,0.678,0.635,0.601,0.599,0.591,0.585,0.576,0.562,0.54,0.53,0.529,0.526,0.511,0.504,0.485,0.483,0.478]
|
COD
|
2021443
|
C2H10Co6O15
|
data_[Co6C2O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [10.3236]
_cell_length_b [10.3236]
_cell_length_c [3.1224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Co6C2O15]
_chemical_formula_sum '[Co6 C2 O15]'
_cell_volume [288.1954]
_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 6 0.1281 0.7664 0.5000 0.5
Co Co1 3 0.0000 0.4243 0.0000 1.0
C C2 2 0.3333 0.6667 0.0000 1.0
O O3 6 0.2464 0.5360 0.0000 1.0
O O4 3 0.0000 0.2852 0.5000 1.0
O O5 3 0.0000 0.5545 0.5000 1.0
O O6 3 0.0000 0.8092 0.0000 1.0
]
|
[0.337,0.657,0.668,0.11,0.337,0.372,0.7,0.668,0.69,0.732,0.221,0.389,0.436,0.7,0.732,0.783,0.333,0.465,0.519,0.752,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
|
COD
|
2239660
|
O7Si2Tm2
|
data_[Tm4Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8205]
_cell_length_b [8.9062]
_cell_length_c [4.6937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm2Si2O7]
_chemical_formula_sum '[Tm4 Si4 O14]'
_cell_volume [279.1126]
_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
[
Tm Tm0 4 0.0000 0.3065 0.5000 1.0
Si Si1 4 0.2186 0.0000 0.9130 1.0
O O2 8 0.2357 0.1505 0.7213 1.0
O O3 4 0.1196 0.5000 0.7870 1.0
O O4 2 0.0000 0.0000 0.0000 1.0
]
|
[0.445,0.464,0.633,0.936,0.882,0.531,0.742,0.961,0.65,0.505,0.949,0.184,0.684,0.67,0.873,0.968,0.372,0.633,0.977,0.802,1.0,0.76,0.722,0.685,0.678,0.61,0.607,0.535,0.507,0.495,0.491,0.488,0.459,0.436,0.431,0.425,0.419,0.405,0.381,0.369]
|
COD
|
2243959
|
B2NdRh3
|
data_[Nd1B2Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.4527]
_cell_length_b [5.4527]
_cell_length_c [3.1107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [NdB2Rh3]
_chemical_formula_sum '[Nd1 B2 Rh3]'
_cell_volume [80.0952]
_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
[
Nd Nd0 1 0.0000 0.0000 0.0000 1.0
B B1 2 0.3333 0.6667 0.0000 1.0
Rh Rh2 3 0.0000 0.5000 0.5000 1.0
]
|
[0.423,0.423,0.765,0.905,0.663,0.365,0.801,0.881,0.905,0.209,0.568,0.801,0.651,0.537,0.847,0.651,0.209,0.568,0.739,0.984,1.0,0.713,0.538,0.505,0.339,0.334,0.216,0.21,0.207,0.15,0.134,0.107,0.029,0.019,0.011,0.011,0.006,0.006,0.005,0.003]
|
COD
|
2208335
|
H5NO3Se
|
data_[H10Se2N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0660]
_cell_length_b [5.9587]
_cell_length_c [6.9337]
_cell_angle_alpha [70.4730]
_cell_angle_beta [72.1240]
_cell_angle_gamma [89.7910]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5SeNO3]
_chemical_formula_sum '[H10 Se2 N2 O6]'
_cell_volume [186.5982]
_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
[
H H0 2 0.2090 0.0530 0.2640 1.0
H H1 2 0.2260 0.5960 0.4880 1.0
H H2 2 0.3090 0.1490 0.4110 1.0
H H3 2 0.3770 0.2700 0.1820 1.0
H H4 2 0.4970 0.9550 0.7260 1.0
Se Se5 2 0.0550 0.3329 0.8217 1.0
N N6 2 0.3492 0.1243 0.2839 1.0
O O7 2 0.1509 0.1129 0.7254 1.0
O O8 2 0.2364 0.5941 0.6073 1.0
O O9 2 0.2711 0.6387 0.1857 1.0
]
|
[0.394,0.32,0.335,0.3,0.321,0.277,0.595,0.206,0.307,0.389,0.568,0.306,0.671,0.659,0.533,0.597,0.69,0.72,0.403,0.664,1.0,0.885,0.733,0.66,0.642,0.638,0.623,0.572,0.539,0.539,0.524,0.518,0.468,0.455,0.421,0.416,0.407,0.407,0.398,0.392]
|
COD
|
2236302
|
AsH9N2O4
|
data_[As4H36N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
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 [P2_1/c]
_cell_length_a [10.9659]
_cell_length_b [6.8512]
_cell_length_c [8.1130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsH9(NO2)2]
_chemical_formula_sum '[As4 H36 N8 O16]'
_cell_volume [576.9207]
_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 0.2496 0.1074 0.8217 1.0
H H1 4 0.0460 0.6640 0.8370 1.0
H H2 4 0.1180 0.5090 0.8160 1.0
H H3 4 0.1640 0.7030 0.8060 1.0
H H4 4 0.1690 0.6080 0.9680 1.0
H H5 4 0.1860 0.0930 0.0470 1.0
H H6 4 0.3880 0.7090 0.7710 1.0
H H7 4 0.4220 0.5030 0.8080 1.0
H H8 4 0.4910 0.1670 0.6020 1.0
H H9 4 0.4940 0.6310 0.7190 1.0
N N10 4 0.1214 0.6202 0.8571 1.0
N N11 4 0.4493 0.6231 0.7961 1.0
O O12 4 0.1302 0.2484 0.2013 1.0
O O13 4 0.2088 0.0211 0.9973 1.0
O O14 4 0.2589 0.5977 0.2147 1.0
O O15 4 0.3886 0.2308 0.8904 1.0
]
|
[0.289,0.336,0.626,0.767,0.347,0.343,0.597,0.481,0.538,0.943,0.54,0.238,0.411,0.54,0.262,0.824,0.411,0.781,0.798,0.969,1.0,0.728,0.712,0.695,0.665,0.641,0.641,0.6,0.59,0.569,0.541,0.519,0.515,0.49,0.467,0.447,0.447,0.435,0.427,0.422]
|
COD
|
2217089
|
FeNaO6Te2
|
data_[Na8Fe8Te16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.8530]
_cell_length_b [13.4380]
_cell_length_c [10.4480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaFe(TeO3)2]
_chemical_formula_sum '[Na8 Fe8 Te16 O48]'
_cell_volume [1102.5630]
_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 0.1680 0.6422 0.7583 1.0
Fe Fe1 8 0.1953 0.5206 0.4998 1.0
Te Te2 8 0.0465 0.5755 0.2129 1.0
Te Te3 8 0.0818 0.2333 0.0081 1.0
O O4 8 0.0017 0.0112 0.1292 1.0
O O5 8 0.0707 0.2335 0.1849 1.0
O O6 8 0.1231 0.6643 0.5296 1.0
O O7 8 0.1304 0.0402 0.6292 1.0
O O8 8 0.1790 0.0520 0.3435 1.0
O O9 8 0.2375 0.1281 0.9796 1.0
]
|
[0.381,0.336,0.564,0.352,0.678,0.515,0.518,0.349,0.64,0.583,0.664,0.898,0.239,0.447,0.295,0.31,0.644,0.324,0.657,0.251,1.0,0.512,0.488,0.485,0.404,0.37,0.37,0.363,0.344,0.331,0.315,0.299,0.291,0.276,0.263,0.26,0.238,0.238,0.235,0.205]
|
COD
|
1560891
|
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 [12.9620]
_cell_length_b [8.7160]
_cell_length_c [8.9270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1008.5438]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2228 0.6902 1.0
P P1 8 0.1652 0.2632 0.0493 1.0
P P2 4 0.0000 0.1852 0.2550 1.0
P P3 4 0.1721 0.5000 0.5000 1.0
P P4 4 0.2021 0.0000 0.5000 1.0
O O5 8 0.0934 0.2858 0.1879 1.0
O O6 8 0.1122 0.2730 0.9044 1.0
O O7 8 0.1165 0.4186 0.6201 1.0
O O8 8 0.1481 0.0855 0.6178 1.0
O O9 8 0.2194 0.1096 0.0865 1.0
O O10 8 0.2479 0.3873 0.0829 1.0
O O11 4 0.0000 0.0328 0.1879 1.0
O O12 4 0.0000 0.2082 0.4166 1.0
]
|
[0.273,0.318,0.417,0.449,0.677,0.221,0.478,0.712,0.753,0.872,1.0,0.746,0.583,0.345,0.675,0.891,0.487,0.219,0.401,0.269,1.0,0.8,0.689,0.565,0.561,0.54,0.539,0.486,0.47,0.459,0.451,0.418,0.395,0.367,0.35,0.344,0.279,0.273,0.262,0.256]
|
COD
|
2104906
|
AlO4P
|
data_[Al12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [6.1322]
_cell_length_b [14.3465]
_cell_length_c [8.5762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al12 P12 O48]'
_cell_volume [729.6563]
_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 4 0.1559 0.6988 0.8504 1.0
Al Al1 4 0.2037 0.0921 0.8806 1.0
Al Al2 4 0.4535 0.1023 0.4374 1.0
P P3 4 0.0860 0.6027 0.1716 1.0
P P4 4 0.3214 0.2484 0.1412 1.0
P P5 4 0.3319 0.5474 0.6738 1.0
O O6 4 0.1348 0.6143 0.6932 1.0
O O7 4 0.1384 0.6881 0.2891 1.0
O O8 4 0.1566 0.1789 0.6907 1.0
O O9 4 0.1633 0.0946 0.4195 1.0
O O10 4 0.1690 0.5121 0.2524 1.0
O O11 4 0.1792 0.2042 0.9896 1.0
O O12 4 0.2185 0.6243 0.0300 1.0
O O13 4 0.2295 0.0338 0.0736 1.0
O O14 4 0.4271 0.1809 0.2734 1.0
O O15 4 0.4534 0.5144 0.8506 1.0
O O16 4 0.4788 0.6943 0.9012 1.0
O O17 4 0.4948 0.6054 0.6045 1.0
]
|
[0.386,0.712,0.51,0.391,0.958,0.982,0.916,0.899,0.654,0.715,0.41,0.522,0.634,0.276,0.576,0.837,0.423,0.469,0.884,0.562,1.0,0.858,0.514,0.426,0.331,0.294,0.256,0.209,0.176,0.17,0.165,0.157,0.153,0.145,0.14,0.139,0.136,0.126,0.124,0.117]
|
COD
|
2007629
|
NiO12P4Zn
|
data_[Zn2Ni2P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [C2/c]
_cell_length_a [11.6360]
_cell_length_b [8.2320]
_cell_length_c [9.8464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnNi(PO3)8]
_chemical_formula_sum '[Zn2 Ni2 P16 O48]'
_cell_volume [828.6238]
_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 4 0.0000 0.0538 0.2500 0.25
Ni Ni1 4 0.0000 0.0538 0.2500 0.25
Zn Zn2 4 0.2500 0.2500 0.5000 0.25
Ni Ni3 4 0.2500 0.2500 0.5000 0.25
P P4 8 0.0102 0.2621 0.9764 1.0
P P5 8 0.1969 0.4931 0.1978 1.0
O O6 8 0.0356 0.1191 0.9076 1.0
O O7 8 0.0490 0.2421 0.4176 1.0
O O8 8 0.0770 0.3880 0.6557 1.0
O O9 8 0.1431 0.3598 0.0651 1.0
O O10 8 0.2005 0.9159 0.8226 1.0
O O11 8 0.2335 0.4231 0.3492 1.0
]
|
[0.441,0.638,0.699,0.866,0.798,0.923,0.583,0.949,0.898,0.529,0.949,0.967,0.766,0.857,0.854,0.539,0.951,0.69,0.333,0.802,1.0,0.9,0.772,0.683,0.679,0.623,0.587,0.58,0.57,0.564,0.553,0.544,0.542,0.524,0.504,0.494,0.491,0.487,0.481,0.452]
|
COD
|
2209034
|
CsTe5UZr
|
data_[Cs2Zr2U2Te10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.3101]
_cell_length_b [8.2299]
_cell_length_c [10.5401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CsZrUTe5]
_chemical_formula_sum '[Cs2 Zr2 U2 Te10]'
_cell_volume [547.3631]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2500 0.5000 0.7882 1.0
Zr Zr1 2 0.0000 0.0000 0.0000 1.0
U U2 2 0.2500 0.0000 0.3392 1.0
Te Te3 4 0.0000 0.2527 0.5000 1.0
Te Te4 4 0.2500 0.2528 0.1217 1.0
Te Te5 2 0.2500 0.0000 0.7704 1.0
]
|
[0.489,0.65,0.844,0.367,0.815,0.372,0.539,0.41,0.305,0.623,0.344,0.99,0.498,0.504,0.323,0.575,0.881,0.795,0.717,0.935,1.0,0.706,0.578,0.516,0.456,0.432,0.431,0.398,0.367,0.352,0.35,0.307,0.277,0.267,0.265,0.252,0.231,0.215,0.213,0.212]
|
COD
|
2300693
|
C4CoSc3
|
data_[Sc12Co4C16]
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 [C2/m]
_cell_length_a [5.5300]
_cell_length_b [11.9606]
_cell_length_c [5.5350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3CoC4]
_chemical_formula_sum '[Sc12 Co4 C16]'
_cell_volume [354.4228]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.1882 0.0000 1.0
Sc Sc1 4 0.0000 0.3113 0.5000 1.0
Sc Sc2 4 0.2466 0.0000 0.7540 1.0
Co Co3 4 0.2418 0.5000 0.7405 1.0
C C4 8 0.0820 0.3760 0.9192 1.0
C C5 8 0.0836 0.1235 0.4210 1.0
]
|
[0.868,0.975,0.7,0.974,0.627,0.575,0.408,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.074,0.065,0.026,0.023,0.004,0.003,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2019750
|
CB2Li2
|
data_[Li4B4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1389]
_cell_length_b [4.1389]
_cell_length_c [7.1055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Li2B2C]
_chemical_formula_sum '[Li4 B4 C2]'
_cell_volume [121.7207]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.7887 1.0
Li Li1 1 0.0000 0.0000 0.5000 1.0
Li Li2 1 0.5000 0.5000 0.5000 1.0
B B3 4 0.2424 0.5000 0.0501 1.0
C C4 2 0.0000 0.5000 0.2184 1.0
]
|
[0.138,0.486,0.443,0.571,0.276,0.849,0.276,0.658,0.658,0.775,0.775,0.771,0.339,0.863,0.863,0.823,0.722,0.238,0.369,0.369,1.0,0.58,0.522,0.452,0.37,0.358,0.343,0.341,0.34,0.324,0.324,0.279,0.276,0.243,0.242,0.23,0.228,0.214,0.168,0.168]
|
COD
|
2018117
|
Cl2MgO8
|
data_[Mg2Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [4.8571]
_cell_length_b [8.4172]
_cell_length_c [7.8730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg(ClO4)2]
_chemical_formula_sum '[Mg2 Cl4 O16]'
_cell_volume [282.1369]
_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
Cl Cl1 4 0.3101 0.1670 0.7442 1.0
O O2 4 0.0640 0.1147 0.7817 1.0
O O3 4 0.2717 0.1649 0.2119 1.0
O O4 4 0.3005 0.0797 0.5882 1.0
O O5 4 0.3857 0.6507 0.5808 1.0
]
|
[0.358,0.31,0.268,0.827,0.64,0.482,0.234,0.589,0.313,0.358,0.373,0.477,0.524,0.869,0.529,0.934,0.636,0.641,0.554,0.77,1.0,0.972,0.939,0.686,0.659,0.634,0.603,0.598,0.583,0.522,0.474,0.462,0.434,0.433,0.384,0.384,0.346,0.342,0.311,0.306]
|
COD
|
2212470
|
DyO14P5
|
data_[Dy8P40O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [12.8934]
_cell_length_b [12.7756]
_cell_length_c [12.4415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [DyP5O14]
_chemical_formula_sum '[Dy8 P40 O112]'
_cell_volume [2048.8372]
_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
[
Dy Dy0 4 0.0000 0.0312 0.7500 1.0
Dy Dy1 4 0.0000 0.4781 0.7500 1.0
P P2 8 0.0250 0.1523 0.0326 1.0
P P3 8 0.1471 0.4660 0.4987 1.0
P P4 8 0.1490 0.3322 0.1031 1.0
P P5 8 0.1793 0.2498 0.7590 1.0
P P6 8 0.1817 0.1379 0.3915 1.0
O O7 8 0.0257 0.1032 0.9264 1.0
O O8 8 0.0607 0.0973 0.1306 1.0
O O9 8 0.0768 0.4342 0.5843 1.0
O O10 8 0.0865 0.2617 0.0210 1.0
O O11 8 0.0896 0.3714 0.1921 1.0
O O12 8 0.0914 0.1981 0.4457 1.0
O O13 8 0.1159 0.4636 0.3857 1.0
O O14 8 0.1167 0.3422 0.7817 1.0
O O15 8 0.1320 0.1491 0.7316 1.0
O O16 8 0.1526 0.0497 0.3226 1.0
O O17 8 0.1946 0.4182 0.0282 1.0
O O18 8 0.2398 0.2283 0.3355 1.0
O O19 8 0.2437 0.2633 0.1365 1.0
O O20 8 0.2490 0.1041 0.4914 1.0
]
|
[0.35,0.344,0.717,0.66,0.861,0.894,0.391,0.468,0.603,0.654,0.772,0.548,0.591,0.761,0.518,0.924,0.703,0.468,0.85,0.7,1.0,0.781,0.757,0.703,0.702,0.676,0.617,0.602,0.576,0.568,0.562,0.536,0.532,0.518,0.517,0.504,0.498,0.466,0.462,0.458]
|
COD
|
1529269
|
Al3B4ErO12
|
data_[Er3Al9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.2833]
_cell_length_b [9.2833]
_cell_length_c [7.2234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [ErAl3(BO3)4]
_chemical_formula_sum '[Er3 Al9 B12 O36]'
_cell_volume [539.1096]
_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
[
Er Er0 3 0.0000 0.0000 0.0000 1.0
Al Al1 9 0.0000 0.5560 0.0000 1.0
B B2 9 0.0000 0.4423 0.5000 1.0
B B3 3 0.0000 0.0000 0.5000 1.0
O O4 18 0.0335 0.2175 0.1873 1.0
O O5 9 0.0000 0.5916 0.5000 1.0
O O6 9 0.0000 0.8510 0.5000 1.0
]
|
[0.578,0.469,0.951,0.62,0.767,0.74,0.815,0.742,0.729,0.914,0.877,0.949,0.566,0.957,0.986,0.74,0.579,0.815,0.282,0.469,1.0,0.403,0.38,0.363,0.353,0.34,0.335,0.328,0.326,0.3,0.288,0.284,0.281,0.275,0.259,0.254,0.253,0.25,0.245,0.234]
|
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