Database
stringclasses 1
value | Material ID
stringlengths 7
7
| Reduced Formula
stringlengths 0
20
| CIF
stringlengths 765
1.72k
| Condition Vector
stringlengths 195
239
|
|---|---|---|---|---|
COD
|
2244199
|
C8H7ClO2
|
data_[H28C32Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9172]
_cell_length_b [12.7016]
_cell_length_c [12.3284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8ClO2]
_chemical_formula_sum '[H28 C32 Cl4 O8]'
_cell_volume [736.0994]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1288 0.1254 0.4515 1.0
H H1 4 0.1307 0.0243 0.9447 1.0
H H2 4 0.1558 0.6467 0.1495 1.0
H H3 4 0.2185 0.2027 0.2866 1.0
H H4 4 0.3214 0.6217 0.3834 1.0
H H5 4 0.4476 0.5258 0.7926 1.0
H H6 4 0.4720 0.2068 0.6825 1.0
C C7 4 0.0103 0.7208 0.5529 1.0
C C8 4 0.0578 0.6615 0.0686 1.0
C C9 4 0.1525 0.1694 0.8768 1.0
C C10 4 0.2012 0.0612 0.8919 1.0
C C11 4 0.2524 0.2239 0.7978 1.0
C C12 4 0.3473 0.0079 0.8283 1.0
C C13 4 0.4019 0.1698 0.7357 1.0
C C14 4 0.4500 0.0621 0.7503 1.0
Cl Cl15 4 0.2631 0.6097 0.9845 1.0
O O16 4 0.0992 0.6709 0.4865 1.0
O O17 4 0.3947 0.5983 0.3383 1.0
]
|
[0.786,0.628,0.431,0.639,0.576,0.372,0.488,0.655,0.318,0.316,0.527,0.312,0.416,0.962,0.625,0.987,0.858,0.416,0.444,0.883,1.0,0.899,0.858,0.781,0.759,0.757,0.72,0.704,0.699,0.698,0.696,0.673,0.611,0.593,0.584,0.569,0.544,0.521,0.498,0.496]
|
COD
|
2218892
|
C6H4Mg2Na2O14
|
data_[Na4Mg4H8C12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
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 [5.8460]
_cell_length_b [15.7260]
_cell_length_c [7.0190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaMgH2C3O7]
_chemical_formula_sum '[Na4 Mg4 H8 C12 O28]'
_cell_volume [633.1928]
_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 0.4679 0.6815 0.8053 1.0
Mg Mg1 4 0.2731 0.6014 0.2158 1.0
H H2 4 0.0650 0.6120 0.8590 1.0
H H3 4 0.1740 0.5388 0.8760 1.0
C C4 4 0.0533 0.2318 0.2536 1.0
C C5 4 0.2002 0.1493 0.2854 1.0
C C6 4 0.4958 0.0361 0.9252 1.0
O O7 4 0.0865 0.0813 0.2726 1.0
O O8 4 0.1488 0.2013 0.7159 1.0
O O9 4 0.1575 0.7234 0.2325 1.0
O O10 4 0.1831 0.5855 0.9186 1.0
O O11 4 0.3860 0.0223 0.7563 1.0
O O12 4 0.3986 0.6033 0.5143 1.0
O O13 4 0.4178 0.1577 0.3228 1.0
]
|
[0.125,0.251,0.477,0.511,0.778,0.236,0.94,0.345,0.413,0.314,0.354,0.433,0.309,0.528,0.928,0.63,0.211,0.558,0.572,0.624,1.0,0.291,0.215,0.2,0.198,0.19,0.178,0.169,0.161,0.149,0.147,0.135,0.132,0.128,0.126,0.119,0.103,0.103,0.1,0.096]
|
COD
|
2242205
|
C9H10N2O4
|
data_[H40C36N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4321]
_cell_length_b [6.6263]
_cell_length_c [12.4819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C9(NO2)2]
_chemical_formula_sum '[H40 C36 N8 O16]'
_cell_volume [883.9811]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0217 0.1939 0.1397 1.0
H H1 8 0.0774 0.0239 0.4257 1.0
H H2 8 0.0910 0.4460 0.9580 1.0
H H3 8 0.1154 0.1941 0.3532 1.0
H H4 8 0.1757 0.0842 0.7405 1.0
C C5 8 0.0470 0.1086 0.3570 1.0
C C6 8 0.0602 0.3089 0.6421 1.0
C C7 8 0.1047 0.1675 0.7450 1.0
C C8 8 0.1523 0.3034 0.8504 1.0
C C9 4 0.0000 0.0263 0.7500 1.0
N N10 8 0.0640 0.3661 0.8960 1.0
O O11 8 0.1309 0.3744 0.5964 1.0
O O12 8 0.2404 0.1393 0.1094 1.0
]
|
[0.478,0.34,0.379,0.184,0.737,0.618,0.465,0.708,0.902,0.518,0.395,0.876,0.353,0.618,0.362,0.466,0.345,0.737,0.799,0.366,1.0,0.663,0.416,0.305,0.266,0.226,0.214,0.214,0.122,0.119,0.117,0.111,0.108,0.107,0.099,0.099,0.094,0.075,0.073,0.073]
|
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
|
2221270
|
C38H24MnN10
|
data_[Mn2H48C76N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [10.1225]
_cell_length_b [10.1225]
_cell_length_c [15.8650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [MnH24(C19N5)2]
_chemical_formula_sum '[Mn2 H48 C76 N20]'
_cell_volume [1625.6073]
_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
[
Mn Mn0 2 0.0000 0.5000 0.7500 1.0
H H1 8 0.0082 0.0552 0.6157 0.5
H H2 8 0.0218 0.2568 0.4679 1.0
H H3 8 0.0234 0.1520 0.0575 1.0
H H4 8 0.0448 0.8087 0.8721 1.0
H H5 8 0.0511 0.3624 0.0078 1.0
H H6 8 0.0559 0.7853 0.3211 1.0
H H7 4 0.0911 0.5911 0.2500 1.0
C C8 8 0.0083 0.2312 0.6627 1.0
C C9 8 0.1031 0.1952 0.0668 1.0
C C10 8 0.1081 0.2664 0.4487 1.0
C C11 8 0.1195 0.3226 0.0376 1.0
C C12 8 0.1312 0.7977 0.8910 1.0
C C13 8 0.1350 0.2334 0.7067 1.0
C C14 8 0.1350 0.7708 0.2928 1.0
C C15 8 0.1652 0.8286 0.5949 1.0
C C16 8 0.1809 0.6985 0.6229 1.0
C C17 4 0.1561 0.6561 0.2500 1.0
N N18 8 0.0440 0.8722 0.6218 1.0
N N19 8 0.0675 0.6611 0.6647 1.0
N N20 4 0.1554 0.3446 0.7500 1.0
]
|
[0.232,0.115,0.115,0.21,0.21,0.383,0.383,0.285,0.195,0.442,0.231,0.231,0.124,0.333,0.333,0.604,0.527,0.576,0.576,0.185,1.0,0.321,0.313,0.24,0.239,0.198,0.197,0.19,0.184,0.157,0.143,0.139,0.121,0.11,0.109,0.103,0.102,0.102,0.102,0.091]
|
COD
|
2216823
|
La2S5Si
|
data_[La8Si4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6208]
_cell_length_b [12.6407]
_cell_length_c [7.8998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2SiS5]
_chemical_formula_sum '[La8 Si4 S20]'
_cell_volume [745.5714]
_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 0.2595 0.5953 0.4544 1.0
La La1 4 0.3351 0.1652 0.3664 1.0
Si Si2 4 0.1697 0.6165 0.9038 1.0
S S3 4 0.0231 0.2260 0.5506 1.0
S S4 4 0.0787 0.0003 0.2184 1.0
S S5 4 0.3244 0.5297 0.1116 1.0
S S6 4 0.3608 0.1210 0.0020 1.0
S S7 4 0.3717 0.7019 0.8046 1.0
]
|
[0.921,0.308,0.531,0.204,0.474,0.427,0.366,0.957,0.927,0.874,0.643,0.733,0.58,0.882,0.636,0.846,0.495,0.786,0.516,0.825,1.0,0.949,0.928,0.838,0.774,0.74,0.698,0.692,0.676,0.668,0.666,0.644,0.638,0.632,0.628,0.617,0.607,0.607,0.602,0.597]
|
COD
|
1560893
|
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 [8.7370]
_cell_length_b [8.9450]
_cell_length_c [13.0030]
_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 [1016.2165]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2771 0.1900 0.4991 1.0
P P1 4 0.0039 0.0020 0.6722 1.0
P P2 4 0.2307 0.5505 0.6647 1.0
P P3 4 0.2421 0.5476 0.3348 1.0
P P4 4 0.3149 0.7451 0.0001 1.0
P P5 4 0.4950 0.5032 0.7977 1.0
O O6 4 0.0800 0.1223 0.6153 1.0
O O7 4 0.0819 0.1177 0.3807 1.0
O O8 4 0.0993 0.5833 0.7414 1.0
O O9 4 0.1259 0.5808 0.2468 1.0
O O10 4 0.2096 0.6877 0.5912 1.0
O O11 4 0.2201 0.6895 0.4036 1.0
O O12 4 0.2231 0.0950 0.8887 1.0
O O13 4 0.2307 0.0957 0.1147 1.0
O O14 4 0.2906 0.5814 0.9999 1.0
O O15 4 0.3800 0.5944 0.7254 1.0
O O16 4 0.4020 0.5771 0.2869 1.0
O O17 4 0.4118 0.1164 0.3506 1.0
O O18 4 0.4127 0.1183 0.6478 1.0
O O19 4 0.4704 0.6876 0.5037 1.0
]
|
[0.463,0.52,0.226,0.668,0.667,0.667,0.629,0.907,0.668,0.907,0.65,0.886,0.47,0.259,0.675,0.886,0.664,0.604,0.413,0.47,1.0,0.868,0.837,0.789,0.728,0.689,0.62,0.596,0.569,0.566,0.521,0.521,0.517,0.512,0.506,0.495,0.473,0.457,0.453,0.446]
|
COD
|
4105338
|
C7H5ClN3Se4
|
data_[H20C28Se16N12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [16.0766]
_cell_length_b [16.0766]
_cell_length_c [3.9423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [H5C7Se4N3Cl]
_chemical_formula_sum '[H20 C28 Se16 N12 Cl4]'
_cell_volume [1018.9217]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0977 0.3336 0.6880 1.0
H H1 8 0.1589 0.2722 0.2013 1.0
H H2 4 0.1014 0.3986 0.3917 1.0
Se Se3 8 0.0196 0.7713 0.0135 1.0
Se Se4 8 0.0597 0.9006 0.2501 1.0
C C5 8 0.1234 0.7299 0.1488 1.0
C C6 8 0.1775 0.7864 0.3320 1.0
C C7 4 0.1341 0.3659 0.5464 1.0
C C8 4 0.1498 0.6498 0.0729 1.0
C C9 4 0.1927 0.3073 0.3446 1.0
N N10 8 0.1359 0.1605 0.5996 1.0
N N11 4 0.2452 0.2548 0.5597 1.0
Cl Cl12 4 0.0824 0.5824 0.8672 1.0
]
|
[0.531,0.061,0.543,0.828,0.825,0.519,0.286,0.265,0.527,0.527,0.804,0.837,0.515,0.813,0.801,0.515,0.531,0.511,0.81,0.801,1.0,0.486,0.332,0.324,0.172,0.146,0.146,0.134,0.089,0.085,0.079,0.063,0.052,0.042,0.038,0.035,0.024,0.023,0.012,0.009]
|
COD
|
2016791
|
C6H18I2N2
|
data_[H36C12I4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8884]
_cell_length_b [12.8756]
_cell_length_c [9.7488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C3IN]
_chemical_formula_sum '[H36 C12 I4 N4]'
_cell_volume [613.5833]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0757 0.0423 0.6025 1.0
H H1 4 0.1063 0.2040 0.7055 1.0
H H2 4 0.1212 0.5935 0.5464 1.0
H H3 4 0.1238 0.7002 0.8897 1.0
H H4 4 0.1454 0.5564 0.2917 1.0
H H5 4 0.1704 0.6932 0.7429 1.0
H H6 4 0.2126 0.5306 0.8296 1.0
H H7 4 0.2404 0.0169 0.0785 1.0
H H8 4 0.2714 0.0523 0.8263 1.0
C C9 4 0.0321 0.5608 0.8179 1.0
C C10 4 0.0725 0.5216 0.5632 1.0
C C11 4 0.1010 0.0158 0.8091 1.0
I I12 4 0.4533 0.2031 0.4159 1.0
N N13 4 0.0576 0.6762 0.8105 1.0
]
|
[0.274,0.288,0.254,0.408,0.314,0.183,0.324,0.474,0.564,0.518,0.273,0.202,0.451,0.523,0.513,0.528,0.649,0.375,0.384,0.597,1.0,0.847,0.818,0.668,0.611,0.575,0.571,0.537,0.497,0.46,0.428,0.386,0.384,0.372,0.35,0.347,0.344,0.341,0.32,0.317]
|
COD
|
2022135
|
C6H9IN2O
|
data_[H18C12I2N4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.1803]
_cell_length_b [7.2139]
_cell_length_c [10.1799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H9C6IN2O]
_chemical_formula_sum '[H18 C12 I2 N4 O2]'
_cell_volume [440.7790]
_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 4 0.1989 0.4753 0.9740 1.0
H H1 4 0.2367 0.0043 0.0324 1.0
H H2 4 0.2552 0.1943 0.1200 1.0
H H3 4 0.4308 0.1490 0.0742 1.0
H H4 2 0.0000 0.0027 0.2500 1.0
C C5 4 0.1288 0.2277 0.8881 1.0
C C6 4 0.2752 0.1361 0.0416 1.0
C C7 2 0.0000 0.1290 0.7500 1.0
C C8 2 0.0000 0.4775 0.2500 1.0
I I9 2 0.5000 0.3611 0.7500 1.0
N N10 4 0.1205 0.4163 0.8837 1.0
O O11 2 0.0000 0.3089 0.2500 1.0
]
|
[0.308,0.575,0.331,0.232,0.284,0.324,0.179,0.548,0.399,0.511,0.404,0.372,0.315,0.298,0.313,0.595,0.488,0.581,0.27,0.652,1.0,0.892,0.683,0.655,0.62,0.507,0.499,0.484,0.471,0.47,0.456,0.449,0.449,0.446,0.378,0.37,0.368,0.364,0.353,0.353]
|
COD
|
2235356
|
C7H7ClN2S
|
data_[H56C56S8N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.1990]
_cell_length_b [31.9130]
_cell_length_c [7.7430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C7SN2Cl]
_chemical_formula_sum '[H56 C56 S8 N16 Cl8]'
_cell_volume [1778.8899]
_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 8 0.0820 0.0539 0.9900 1.0
H H1 8 0.1023 0.6198 0.3153 1.0
H H2 8 0.1110 0.0642 0.1668 1.0
H H3 8 0.1524 0.6904 0.3699 1.0
H H4 8 0.1759 0.6199 0.8576 1.0
H H5 8 0.2243 0.6906 0.8038 1.0
H H6 8 0.2411 0.5623 0.0500 1.0
C C7 8 0.0262 0.6341 0.3924 1.0
C C8 8 0.0562 0.6762 0.4246 1.0
C C9 8 0.0576 0.1966 0.9620 1.0
C C10 8 0.1152 0.1137 0.0263 1.0
C C11 8 0.1506 0.0483 0.5235 1.0
C C12 8 0.1992 0.1763 0.8805 1.0
C C13 8 0.2283 0.1341 0.9128 1.0
S S14 8 0.2012 0.5312 0.6669 1.0
N N15 8 0.0463 0.0607 0.4214 1.0
N N16 8 0.1442 0.0693 0.0614 1.0
Cl Cl17 8 0.0192 0.2493 0.9189 1.0
]
|
[0.31,0.275,0.263,0.439,0.342,0.505,0.31,0.209,0.317,0.572,0.582,0.378,0.572,0.546,0.457,0.297,0.333,0.264,0.283,0.72,1.0,0.998,0.838,0.639,0.552,0.547,0.522,0.439,0.423,0.395,0.339,0.293,0.281,0.273,0.252,0.242,0.236,0.223,0.222,0.22]
|
COD
|
2238441
|
C5H3N3OS
|
data_[H24C40S8N24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6680]
_cell_length_b [6.2153]
_cell_length_c [16.4000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H3C5SN3O]
_chemical_formula_sum '[H24 C40 S8 N24 O8]'
_cell_volume [1284.3977]
_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 8 0.1353 0.4895 0.2155 1.0
H H1 8 0.1599 0.2012 0.9391 1.0
H H2 8 0.1632 0.1733 0.7850 1.0
C C3 8 0.1237 0.3867 0.5042 1.0
C C4 8 0.1324 0.4627 0.4207 1.0
C C5 8 0.1368 0.4952 0.7732 1.0
C C6 8 0.1506 0.3173 0.9014 1.0
C C7 8 0.1522 0.3044 0.8127 1.0
S S8 8 0.1205 0.2984 0.3368 1.0
N N9 8 0.0956 0.0121 0.6388 1.0
N N10 8 0.1008 0.0907 0.5777 1.0
N N11 8 0.1054 0.1614 0.5061 1.0
O O12 8 0.1307 0.4997 0.0646 1.0
]
|
[0.444,0.425,0.609,0.383,0.639,0.514,0.765,0.438,0.383,0.495,0.474,0.767,0.458,0.219,0.506,0.582,0.869,0.647,0.774,0.662,1.0,0.89,0.844,0.806,0.689,0.643,0.586,0.456,0.445,0.434,0.431,0.43,0.422,0.384,0.375,0.349,0.338,0.318,0.315,0.287]
|
COD
|
2100519
|
C4H5NO3
|
data_[H20C16N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2755]
_cell_length_b [7.6696]
_cell_length_c [8.9468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H5C4NO3]
_chemical_formula_sum '[H20 C16 N4 O12]'
_cell_volume [499.2361]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0190 0.4410 0.9380 1.0
H H1 4 0.0250 0.5660 0.6520 1.0
H H2 4 0.0700 0.0130 0.3830 1.0
H H3 4 0.1520 0.9470 0.1380 1.0
H H4 4 0.2080 0.4030 0.4430 1.0
C C5 4 0.0606 0.4626 0.0546 1.0
C C6 4 0.1794 0.3164 0.1263 1.0
C C7 4 0.2470 0.7443 0.1342 1.0
C C8 4 0.2480 0.5680 0.0501 1.0
N N9 4 0.1634 0.5834 0.6239 1.0
O O10 4 0.1567 0.8635 0.0574 1.0
O O11 4 0.1639 0.1713 0.1717 1.0
O O12 4 0.1722 0.2372 0.7511 1.0
]
|
[0.294,0.22,0.377,0.259,0.341,0.376,0.432,0.429,0.451,0.427,0.406,0.384,0.491,0.301,0.735,0.258,0.394,0.256,0.169,0.605,1.0,0.572,0.25,0.145,0.134,0.121,0.113,0.112,0.11,0.094,0.091,0.087,0.084,0.076,0.076,0.073,0.071,0.07,0.069,0.066]
|
COD
|
2230978
|
KO12P3Sn2
|
data_[K6Sn12P18O72]
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
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 [8.3381]
_cell_length_b [8.3381]
_cell_length_c [23.5508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KSn2(PO4)3]
_chemical_formula_sum '[K6 Sn12 P18 O72]'
_cell_volume [1417.9813]
_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 3 -0.0000 0.0000 0.5000 1.0
K K1 3 0.0000 0.0000 0.0000 1.0
Sn Sn2 6 0.0000 0.0000 0.1536 1.0
Sn Sn3 6 0.0000 0.0000 0.3519 1.0
P P4 18 0.0007 0.2900 0.7505 1.0
O O5 18 0.0264 0.2121 0.6951 1.0
O O6 18 0.0282 0.8266 0.5929 1.0
O O7 18 0.0732 0.8565 0.8994 1.0
O O8 18 0.0816 0.8525 0.2023 1.0
]
|
[0.857,0.674,0.717,0.435,0.367,0.797,0.832,0.934,0.511,0.77,0.777,0.571,0.788,0.773,0.8,0.676,0.503,0.503,0.55,0.325,1.0,0.747,0.719,0.643,0.638,0.638,0.564,0.499,0.477,0.36,0.343,0.222,0.205,0.195,0.191,0.186,0.156,0.153,0.15,0.148]
|
COD
|
2211267
|
C8H5Cl3O
|
data_[H20C32Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6665]
_cell_length_b [10.5576]
_cell_length_c [18.4108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3716]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8Cl3O]
_chemical_formula_sum '[H20 C32 Cl12 O4]'
_cell_volume [885.9846]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0222 0.6940 0.7720 1.0
H H1 4 0.0658 0.6187 0.0260 1.0
H H2 4 0.1905 0.5474 0.6297 1.0
H H3 4 0.1981 0.2482 0.6823 1.0
H H4 4 0.4139 0.1297 0.7876 1.0
C C5 4 0.0469 0.2288 0.2087 1.0
C C6 4 0.0923 0.7075 0.5706 1.0
C C7 4 0.1708 0.6690 0.0640 1.0
C C8 4 0.1764 0.1433 0.2725 1.0
C C9 4 0.2451 0.6314 0.6257 1.0
C C10 4 0.4069 0.6195 0.1143 1.0
C C11 4 0.4306 0.1927 0.3283 1.0
C C12 4 0.4813 0.6816 0.6752 1.0
Cl Cl13 4 0.2091 0.1477 0.9917 1.0
Cl Cl14 4 0.2475 0.6562 0.3538 1.0
Cl Cl15 4 0.4841 0.0388 0.6017 1.0
O O16 4 0.0732 0.0397 0.2761 1.0
]
|
[0.29,0.274,0.307,0.286,0.355,0.465,0.399,0.604,0.399,0.452,0.589,0.577,0.596,0.55,0.478,0.382,0.913,0.618,0.291,0.194,1.0,0.977,0.579,0.438,0.349,0.284,0.261,0.231,0.224,0.205,0.198,0.197,0.182,0.175,0.169,0.158,0.154,0.152,0.133,0.13]
|
COD
|
2238227
|
C7H4OS4
|
data_[H16C28S16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
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 [P2_12_12_1]
_cell_length_a [3.8466]
_cell_length_b [7.4052]
_cell_length_c [30.5770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H4C7S4O]
_chemical_formula_sum '[H16 C28 S16 O4]'
_cell_volume [870.9810]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0784 0.7134 0.0473 1.0
H H1 4 0.0959 0.9508 0.9981 1.0
H H2 4 0.0987 0.4745 0.2504 1.0
H H3 4 0.2417 0.5992 0.1751 1.0
C C4 4 0.0029 0.3300 0.4448 1.0
C C5 4 0.0078 0.9669 0.0268 1.0
C C6 4 0.0823 0.2914 0.8733 1.0
C C7 4 0.1766 0.5177 0.6674 1.0
C C8 4 0.1852 0.6554 0.6964 1.0
C C9 4 0.1960 0.3626 0.2413 1.0
C C10 4 0.2332 0.3996 0.9033 1.0
S S11 4 0.0116 0.5621 0.6161 1.0
S S12 4 0.0283 0.8660 0.6794 1.0
S S13 4 0.1456 0.6765 0.4557 1.0
S S14 4 0.1704 0.3718 0.3928 1.0
O O15 4 0.2158 0.2405 0.2679 1.0
]
|
[0.459,0.304,0.352,0.41,0.288,0.29,0.719,0.292,0.292,0.681,0.77,0.297,0.297,0.546,0.609,0.609,0.581,0.581,0.93,0.93,1.0,0.698,0.611,0.543,0.368,0.362,0.331,0.321,0.32,0.315,0.267,0.266,0.26,0.213,0.202,0.201,0.195,0.193,0.193,0.191]
|
COD
|
2205832
|
C4H16CuN10O2
|
data_[Cu4H64C16N40O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.0560]
_cell_length_b [7.1330]
_cell_length_c [22.5360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH16C4(N5O)2]
_chemical_formula_sum '[Cu4 H64 C16 N40 O8]'
_cell_volume [1134.2470]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.0000 1.0
H H1 8 0.0756 0.0409 0.6309 1.0
H H2 8 0.1100 0.2210 0.2040 1.0
H H3 8 0.1260 0.6798 0.0049 1.0
H H4 8 0.1313 0.0311 0.7880 1.0
H H5 8 0.1337 0.0682 0.5680 1.0
H H6 8 0.1574 0.6601 0.4188 1.0
H H7 8 0.1813 0.6464 0.3192 1.0
H H8 8 0.2210 0.7210 0.6962 1.0
C C9 8 0.0487 0.6838 0.0840 1.0
C C10 8 0.0846 0.0443 0.8731 1.0
N N11 8 0.0175 0.2212 0.8681 1.0
N N12 8 0.0720 0.7469 0.5300 1.0
N N13 8 0.0911 0.5031 0.0957 1.0
N N14 8 0.0974 0.5556 0.4221 1.0
N N15 8 0.1392 0.5333 0.3202 1.0
O O16 8 0.1849 0.2043 0.7126 1.0
]
|
[0.087,0.291,0.575,0.277,0.201,0.744,0.215,0.671,0.397,0.872,0.626,0.65,0.451,0.465,0.583,0.28,0.655,0.453,0.648,0.324,1.0,0.935,0.81,0.504,0.461,0.374,0.364,0.292,0.271,0.27,0.263,0.261,0.254,0.254,0.249,0.244,0.198,0.18,0.171,0.16]
|
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
|
2242784
|
O3PdSr2
|
data_[Sr4Pd2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5342]
_cell_length_b [3.9822]
_cell_length_c [12.8414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr2PdO3]
_chemical_formula_sum '[Sr4 Pd2 O6]'
_cell_volume [180.7285]
_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 0.3525 1.0
Pd Pd1 2 0.0000 0.5000 0.0000 1.0
O O2 4 0.0000 0.5000 0.1598 1.0
O O3 2 0.0000 0.0000 0.0000 1.0
]
|
[0.408,0.531,0.597,0.627,0.612,0.868,0.986,0.926,0.978,0.965,0.309,0.93,0.709,0.765,0.365,0.637,0.72,0.613,0.34,0.762,1.0,0.939,0.832,0.74,0.546,0.541,0.467,0.425,0.202,0.131,0.064,0.05,0.036,0.027,0.027,0.025,0.011,0.009,0.002,0.001]
|
COD
|
2022386
|
H2HgI3KO
|
data_[K4Hg4H8I12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.5810]
_cell_length_b [9.2648]
_cell_length_c [11.4073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KHgH2I3O]
_chemical_formula_sum '[K4 Hg4 H8 I12 O4]'
_cell_volume [906.8946]
_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 0.0547 0.6590 0.8610 1.0
Hg Hg1 4 0.2444 0.2010 0.0007 1.0
H H2 4 0.1070 0.0020 0.3160 1.0
H H3 4 0.1340 0.0630 0.4590 1.0
I I4 4 0.0040 0.2713 0.8400 1.0
I I5 4 0.2363 0.9225 0.6583 1.0
I I6 4 0.2410 0.9204 0.0685 1.0
O O7 4 0.1331 0.0983 0.3698 1.0
]
|
[0.289,0.468,0.289,0.448,0.48,0.48,0.563,0.23,0.531,0.333,0.333,0.531,0.475,0.475,0.275,0.552,0.552,0.637,0.637,0.452,1.0,0.999,0.982,0.635,0.55,0.546,0.432,0.431,0.419,0.415,0.404,0.391,0.377,0.366,0.353,0.349,0.339,0.315,0.312,0.309]
|
COD
|
2104886
|
C6H24CuN6O4S
|
data_[Cu2H48C12S2N12O7.9999]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.9387]
_cell_length_b [8.9387]
_cell_length_c [9.5766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Cu2H48C12S2N12O7.9999]
_chemical_formula_sum '[Cu2 H48 C12 S2 N12 O7.9999]'
_cell_volume [662.6599]
_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
[
Cu Cu0 2 0.3333 0.6667 0.7500 1.0
H H1 12 0.0360 0.1943 0.8610 1.0
H H2 12 0.0450 0.4350 0.8650 1.0
H H3 12 0.0509 0.2940 0.6297 1.0
H H4 12 0.1660 0.4710 0.9580 1.0
C C5 12 0.1433 0.2973 0.8289 1.0
S S6 2 0.3333 0.6667 0.2500 1.0
N N7 12 0.1442 0.4557 0.8729 1.0
O O8 12 0.2088 0.5611 0.3545 0.3333
O O9 12 0.2212 0.5046 0.1815 0.3333
]
|
[0.206,0.497,0.303,0.255,0.221,0.579,0.476,0.685,0.815,0.476,0.127,0.625,0.448,0.625,0.603,0.768,0.729,0.355,0.834,0.465,1.0,0.641,0.62,0.35,0.339,0.254,0.245,0.24,0.24,0.237,0.235,0.216,0.211,0.209,0.194,0.191,0.191,0.186,0.176,0.168]
|
COD
|
3500136
|
C13H8I2O
|
data_[H32C52I8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ccc2]
_cell_length_a [7.4381]
_cell_length_b [28.1380]
_cell_length_c [6.0551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [37]
_chemical_formula_structural [H8C13I2O]
_chemical_formula_sum '[H32 C52 I8 O4]'
_cell_volume [1267.2916]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1147 0.1499 0.0585 1.0
H H1 8 0.1280 0.3324 0.7526 1.0
H H2 8 0.1288 0.2245 0.2234 1.0
H H3 8 0.1375 0.4071 0.5855 1.0
C C4 8 0.1663 0.1537 0.1973 1.0
C C5 8 0.1746 0.1980 0.2964 1.0
C C6 8 0.1792 0.3358 0.6133 1.0
C C7 8 0.1855 0.6193 0.0137 1.0
C C8 8 0.2378 0.8855 0.8123 1.0
C C9 8 0.2479 0.2968 0.5065 1.0
C C10 4 0.2500 0.2500 0.6303 1.0
I I11 8 0.2254 0.9517 0.6520 1.0
O O12 4 0.2500 0.2500 0.8280 1.0
]
|
[0.328,0.472,0.437,0.14,0.726,0.14,0.767,0.357,0.357,0.275,0.341,0.683,0.656,0.898,0.432,0.478,0.717,0.839,0.68,0.432,1.0,0.458,0.446,0.442,0.432,0.424,0.393,0.243,0.24,0.229,0.207,0.188,0.17,0.16,0.154,0.153,0.152,0.146,0.142,0.137]
|
COD
|
2237915
|
Ba2GeS10Sb4
|
data_[Ba8Ge4Sb16S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [11.3119]
_cell_length_b [11.3119]
_cell_length_c [13.6384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Ba2Ge(Sb2S5)2]
_chemical_formula_sum '[Ba8 Ge4 Sb16 S40]'
_cell_volume [1745.1571]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2324 0.7324 0.2500 1.0
Ge Ge1 4 0.0000 0.0000 0.2500 1.0
Sb Sb2 8 0.0351 0.8417 0.0000 1.0
Sb Sb3 8 0.0843 0.3642 0.5000 1.0
S S4 16 0.0178 0.1543 0.3484 1.0
S S5 16 0.0226 0.3214 0.1319 1.0
S S6 8 0.2294 0.7436 0.0000 1.0
]
|
[0.597,0.29,0.394,0.948,0.381,0.567,0.353,0.384,0.589,0.51,0.954,0.287,0.573,0.626,0.316,0.44,0.647,0.858,0.734,0.863,1.0,0.687,0.381,0.36,0.32,0.319,0.318,0.261,0.23,0.229,0.224,0.223,0.198,0.186,0.169,0.163,0.161,0.159,0.141,0.138]
|
COD
|
2200818
|
AuBaSb
|
data_[Ba2Sb2Au2]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.7461]
_cell_length_b [4.7461]
_cell_length_c [9.3075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaSbAu]
_chemical_formula_sum '[Ba2 Sb2 Au2]'
_cell_volume [181.5672]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1.0
Sb Sb1 2 0.3333 0.6667 0.7500 1.0
Au Au2 2 0.3333 0.6667 0.2500 1.0
]
|
[0.421,0.43,0.614,0.76,0.322,0.9,0.905,0.921,0.538,0.7,0.712,0.855,0.212,0.98,0.475,0.99,0.797,0.662,0.809,0.935,1.0,0.892,0.761,0.567,0.511,0.489,0.476,0.454,0.343,0.255,0.225,0.188,0.18,0.166,0.162,0.16,0.098,0.091,0.076,0.073]
|
COD
|
2200911
|
H4O6P2Sr
|
data_[Sr2P4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7970]
_cell_length_b [7.2060]
_cell_length_c [8.0680]
_cell_angle_alpha [97.8700]
_cell_angle_beta [104.5100]
_cell_angle_gamma [106.5500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr(PO3)2]
_chemical_formula_sum '[Sr2 P4 O12]'
_cell_volume [304.7787]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3359 0.7136 0.5437 1.0
P P1 2 0.0494 0.2700 0.1686 1.0
P P2 2 0.3268 0.2415 0.7225 1.0
O O3 2 0.0159 0.3956 0.3198 1.0
O O4 2 0.0255 0.1826 0.6803 1.0
O O5 2 0.2053 0.1397 0.2166 1.0
O O6 2 0.2258 0.8647 0.9543 1.0
O O7 2 0.4024 0.0758 0.6454 1.0
O O8 2 0.4214 0.4288 0.6589 1.0
]
|
[0.31,0.306,0.316,0.495,0.294,0.365,0.53,0.575,0.258,0.587,0.53,0.387,0.517,0.836,0.566,0.358,0.524,0.771,0.531,0.909,1.0,0.914,0.808,0.748,0.688,0.647,0.601,0.584,0.583,0.564,0.542,0.53,0.468,0.457,0.454,0.447,0.437,0.427,0.426,0.418]
|
COD
|
2008467
|
Cl6H5O2Sb
|
data_[Sb4H20Cl24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.1060]
_cell_length_b [6.8310]
_cell_length_c [13.4110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SbH5(Cl3O)2]
_chemical_formula_sum '[Sb4 H20 Cl24 O8]'
_cell_volume [990.4340]
_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
[
Sb Sb0 4 0.0000 0.0000 0.0000 1.0
H H1 8 0.1248 0.4741 0.9119 1.0
H H2 8 0.1705 0.4922 0.8420 1.0
H H3 4 0.0000 0.4890 0.7500 1.0
Cl Cl4 8 0.1061 0.2956 0.0780 1.0
Cl Cl5 8 0.1232 0.0426 0.4055 1.0
Cl Cl6 8 0.1479 0.1756 0.6545 1.0
O O7 8 0.0940 0.4724 0.8357 1.0
]
|
[0.894,0.344,0.496,0.419,0.457,0.164,0.17,0.206,0.803,0.334,0.344,0.87,0.353,0.68,0.717,0.344,0.449,0.874,0.647,0.419,1.0,0.548,0.345,0.31,0.31,0.279,0.271,0.247,0.239,0.236,0.226,0.215,0.192,0.172,0.171,0.166,0.162,0.154,0.146,0.143]
|
COD
|
2242181
|
C7H10O4
|
data_[H20C14O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4143]
_cell_length_b [5.4176]
_cell_length_c [11.9200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H10C7O4]
_chemical_formula_sum '[H20 C14 O8]'
_cell_volume [349.5927]
_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 0.0534 0.3005 0.3302 1.0
H H1 2 0.0807 0.3344 0.9210 1.0
H H2 2 0.0960 0.2630 0.5020 1.0
H H3 2 0.1119 0.6294 0.1116 1.0
H H4 2 0.1711 0.8187 0.0163 1.0
H H5 2 0.1720 0.2270 0.7310 1.0
H H6 2 0.2190 0.8035 0.3269 1.0
H H7 2 0.3940 0.9850 0.5630 1.0
H H8 2 0.4304 0.1373 0.0702 1.0
H H9 2 0.4582 0.6368 0.6182 1.0
C C10 2 0.0921 0.7971 0.0872 1.0
C C11 2 0.1234 0.9369 0.2915 1.0
C C12 2 0.1658 0.1719 0.3583 1.0
C C13 2 0.2068 0.9662 0.1717 1.0
C C14 2 0.3815 0.1293 0.1446 1.0
C C15 2 0.4314 0.2607 0.3482 1.0
C C16 2 0.4992 0.2954 0.2259 1.0
O O17 2 0.1120 0.1206 0.4732 1.0
O O18 2 0.1316 0.3808 0.7001 1.0
O O19 2 0.3528 0.9524 0.8023 1.0
O O20 2 0.4549 0.4821 0.4097 1.0
]
|
[0.456,0.307,0.258,0.258,0.165,0.27,0.27,0.463,0.381,0.404,0.404,0.542,0.542,0.42,0.42,0.562,0.422,0.626,0.422,0.309,1.0,0.557,0.491,0.49,0.374,0.31,0.293,0.288,0.285,0.282,0.271,0.27,0.268,0.266,0.26,0.249,0.242,0.24,0.235,0.235]
|
COD
|
2011524
|
C9H8O2
|
data_[H32C36O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
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 [8.2876]
_cell_length_b [6.5504]
_cell_length_c [14.8305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3912]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9O2]
_chemical_formula_sum '[H32 C36 O8]'
_cell_volume [754.6511]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0100 0.7270 0.6980 1.0
H H1 4 0.0310 0.6540 0.4740 0.47
H H2 4 0.0477 0.0330 0.3567 1.0
H H3 4 0.1290 0.5760 0.4930 0.53
H H4 4 0.2293 0.5450 0.1223 1.0
H H5 4 0.2369 0.1790 0.7899 1.0
H H6 4 0.2479 0.6960 0.8759 1.0
H H7 4 0.4696 0.7440 0.6756 1.0
H H8 4 0.4867 0.5960 0.4317 1.0
C C9 4 0.0708 0.1638 0.3242 1.0
C C10 4 0.1974 0.1682 0.0537 1.0
C C11 4 0.2184 0.1924 0.3154 1.0
C C12 4 0.3360 0.0041 0.6212 1.0
C C13 4 0.3488 0.1997 0.5900 1.0
C C14 4 0.3530 0.6451 0.8769 1.0
C C15 4 0.3648 0.0523 0.3458 1.0
C C16 4 0.4781 0.6187 0.1541 1.0
C C17 4 0.4933 0.7296 0.4079 1.0
O O18 4 0.0546 0.2382 0.0504 1.0
O O19 4 0.2159 0.5098 0.5264 1.0
]
|
[0.261,0.335,0.268,0.285,0.215,0.193,0.574,0.502,0.141,0.437,0.577,0.368,0.538,0.269,0.696,0.624,0.507,0.538,0.426,0.534,1.0,0.388,0.361,0.136,0.102,0.093,0.067,0.053,0.048,0.046,0.045,0.045,0.043,0.04,0.04,0.037,0.036,0.035,0.033,0.033]
|
COD
|
2012177
|
C6H5O3PSn
|
data_[Sn4P4H20C24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [4.8149]
_cell_length_b [24.6603]
_cell_length_c [6.9111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SnPH5(C2O)3]
_chemical_formula_sum '[Sn4 P4 H20 C24 O12]'
_cell_volume [787.1426]
_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
[
Sn Sn0 4 0.1017 0.4469 0.9203 1.0
P P1 4 0.2106 0.0592 0.7681 1.0
H H2 4 0.0950 0.2421 0.1970 1.0
H H3 4 0.2900 0.2480 0.9370 1.0
H H4 4 0.3900 0.1670 0.7790 1.0
H H5 4 0.4180 0.3430 0.7660 1.0
H H6 4 0.4510 0.4188 0.5690 1.0
C C7 4 0.0193 0.1161 0.0496 1.0
C C8 4 0.1004 0.2110 0.1184 1.0
C C9 4 0.1549 0.1193 0.8977 1.0
C C10 4 0.2330 0.2136 0.9632 1.0
C C11 4 0.2573 0.1686 0.8560 1.0
C C12 4 0.4941 0.3373 0.6584 1.0
O O13 4 0.3275 0.0780 0.5967 1.0
O O14 4 0.4205 0.5291 0.6892 1.0
O O15 4 0.4214 0.0242 0.9234 1.0
]
|
[0.563,0.357,0.621,0.765,0.909,0.971,0.741,0.441,0.754,0.899,0.668,0.668,0.429,0.911,0.674,0.472,0.296,0.445,0.563,0.322,1.0,0.992,0.919,0.685,0.677,0.618,0.614,0.61,0.569,0.566,0.551,0.538,0.509,0.507,0.494,0.493,0.482,0.456,0.453,0.436]
|
COD
|
3500082
|
C20H44BrN
|
data_[H176C80Br4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [10.5034]
_cell_length_b [22.9748]
_cell_length_c [9.2342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [H44C20BrN]
_chemical_formula_sum '[H176 C80 Br4 N4]'
_cell_volume [2228.3373]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0260 0.0579 0.6680 1.0
H H1 16 0.0398 0.1716 0.2209 1.0
H H2 16 0.0548 0.2289 0.1236 1.0
H H3 16 0.1107 0.1088 0.4670 1.0
H H4 16 0.1223 0.1463 0.9922 1.0
H H5 16 0.1381 0.0112 0.6561 1.0
H H6 16 0.1570 0.2149 0.2472 1.0
H H7 16 0.1837 0.1333 0.7059 1.0
H H8 16 0.2002 0.0889 0.1857 1.0
H H9 16 0.2232 0.0619 0.4550 1.0
H H10 16 0.2377 0.1908 0.0144 1.0
C C11 16 0.0823 0.0372 0.5990 1.0
C C12 16 0.1009 0.1978 0.1739 1.0
C C13 16 0.1650 0.0818 0.5232 1.0
C C14 16 0.1798 0.1637 0.0653 1.0
C C15 16 0.2422 0.1159 0.6338 1.0
Br Br16 4 0.0000 0.0000 0.0000 1.0
N N17 4 0.0000 0.0000 0.5000 1.0
]
|
[0.684,0.258,0.298,0.585,0.388,0.487,0.643,0.695,0.567,0.5,0.769,0.818,0.95,0.514,0.894,0.361,0.483,0.456,0.821,0.694,1.0,0.981,0.955,0.945,0.916,0.9,0.837,0.807,0.8,0.719,0.695,0.695,0.694,0.597,0.582,0.58,0.577,0.506,0.504,0.498]
|
COD
|
2013077
|
C4AgCsN4S4Zn
|
data_[Cs4Zn4Ag4C16S16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0398]
_cell_length_b [16.6679]
_cell_length_c [11.8764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.6953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsZnAgC4(SN)4]
_chemical_formula_sum '[Cs4 Zn4 Ag4 C16 S16 N16]'
_cell_volume [1356.7510]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2483 0.1246 0.8553 1.0
Zn Zn1 4 0.1956 0.0528 0.2873 1.0
Ag Ag2 4 0.2372 0.7394 0.1589 1.0
C C3 4 0.1820 0.1795 0.4696 1.0
C C4 4 0.2019 0.5895 0.5185 1.0
C C5 4 0.2448 0.6235 0.8828 1.0
C C6 4 0.4945 0.5819 0.2432 1.0
S S7 4 0.1502 0.2483 0.5501 1.0
S S8 4 0.2649 0.7189 0.9130 1.0
S S9 4 0.3235 0.5937 0.2528 1.0
S S10 4 0.3916 0.6271 0.6769 1.0
N N11 4 0.0694 0.5620 0.4082 1.0
N N12 4 0.2072 0.1324 0.4124 1.0
N N13 4 0.2217 0.5559 0.8593 1.0
N N14 4 0.3841 0.0739 0.2614 1.0
]
|
[0.686,0.25,0.448,0.339,0.475,0.48,0.161,0.286,0.689,0.26,0.479,0.428,0.118,0.261,0.209,0.266,0.34,0.525,0.897,0.427,1.0,0.978,0.836,0.733,0.723,0.685,0.604,0.541,0.541,0.531,0.52,0.502,0.499,0.461,0.448,0.423,0.41,0.408,0.394,0.38]
|
COD
|
2215617
|
C5H4INO
|
data_[H16C20I4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
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 [10.2450]
_cell_length_b [4.7260]
_cell_length_c [13.5310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C5INO]
_chemical_formula_sum '[H16 C20 I4 N4 O4]'
_cell_volume [654.3987]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1230 0.0715 0.4521 1.0
H H1 4 0.2514 0.6924 0.3354 1.0
H H2 4 0.3710 0.0342 0.6928 1.0
H H3 4 0.4507 0.7263 0.5642 1.0
C C4 4 0.1952 0.0199 0.4955 1.0
C C5 4 0.2196 0.1212 0.5908 1.0
C C6 4 0.2945 0.6628 0.9761 1.0
C C7 4 0.3154 0.6737 0.3888 1.0
C C8 4 0.3333 0.5006 0.1282 1.0
I I9 4 0.1010 0.1144 0.1704 1.0
N N10 4 0.3783 0.6731 0.0582 1.0
O O11 4 0.4065 0.5150 0.3759 1.0
]
|
[0.449,0.255,0.442,0.521,0.243,0.434,0.67,0.904,0.275,0.322,0.971,0.525,0.495,0.921,0.444,0.209,0.478,0.726,0.297,0.178,1.0,0.776,0.732,0.585,0.508,0.47,0.468,0.425,0.371,0.356,0.355,0.355,0.35,0.344,0.344,0.316,0.31,0.307,0.293,0.288]
|
COD
|
2213466
|
C4H6N6O
|
data_[H24C16N24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [3.8716]
_cell_length_b [15.8019]
_cell_length_c [10.8874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H6C4N6O]
_chemical_formula_sum '[H24 C16 N24 O4]'
_cell_volume [665.7531]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.3130 0.0763 0.1270 1.0
H H1 4 0.3569 0.0669 0.3481 1.0
H H2 4 0.4160 0.4650 0.4660 1.0
H H3 4 0.4390 0.4755 0.0530 1.0
H H4 4 0.4433 0.1745 0.5619 1.0
H H5 4 0.4867 0.8171 0.4222 1.0
C C6 4 0.0157 0.3341 0.3413 1.0
C C7 4 0.1950 0.2833 0.7395 1.0
C C8 4 0.4473 0.1096 0.2999 1.0
C C9 4 0.4923 0.8386 0.1439 1.0
N N10 4 0.0761 0.3165 0.6365 1.0
N N11 4 0.1248 0.3246 0.8435 1.0
N N12 4 0.1694 0.4038 0.1813 1.0
N N13 4 0.1829 0.4009 0.3091 1.0
N N14 4 0.3879 0.2080 0.7409 1.0
N N15 4 0.4160 0.1128 0.1787 1.0
O O16 4 0.0549 0.0103 0.0130 1.0
]
|
[0.408,0.181,0.372,0.527,0.31,0.416,0.263,0.316,0.545,0.559,0.64,0.876,0.51,0.663,0.93,0.538,0.782,0.448,0.822,0.795,1.0,0.622,0.411,0.381,0.282,0.259,0.235,0.232,0.23,0.2,0.178,0.163,0.149,0.136,0.134,0.109,0.107,0.103,0.094,0.081]
|
COD
|
2011968
|
C20H12N2O8
|
data_[H12C20N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.7951]
_cell_length_b [10.2210]
_cell_length_c [12.3250]
_cell_angle_alpha [67.6490]
_cell_angle_beta [82.7600]
_cell_angle_gamma [81.5100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C10NO4]
_chemical_formula_sum '[H12 C20 N2 O8]'
_cell_volume [436.0422]
_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 0.0420 0.5710 0.2040 1.0
H H1 2 0.0910 0.2070 0.4840 1.0
H H2 2 0.0970 0.5560 0.5980 1.0
H H3 2 0.2370 0.1060 0.0250 1.0
H H4 2 0.3740 0.7860 0.8130 1.0
H H5 2 0.4590 0.1050 0.3870 1.0
C C6 2 0.0499 0.4047 0.3550 1.0
C C7 2 0.1356 0.4778 0.2374 1.0
C C8 2 0.1444 0.8936 0.3058 1.0
C C9 2 0.2272 0.9582 0.1831 1.0
C C10 2 0.3525 0.4053 0.1734 1.0
C C11 2 0.3795 0.1974 0.3465 1.0
C C12 2 0.3938 0.7664 0.3084 1.0
C C13 2 0.4534 0.4750 0.0505 1.0
C C14 2 0.4691 0.8394 0.1777 1.0
C C15 2 0.4741 0.2634 0.2294 1.0
N N16 2 0.1723 0.2684 0.4056 1.0
O O17 2 0.0550 0.0744 0.6167 1.0
O O18 2 0.1058 0.0818 0.1085 1.0
O O19 2 0.3353 0.1956 0.8974 1.0
O O20 2 0.4923 0.6546 0.3847 1.0
]
|
[0.588,0.158,0.539,0.425,0.272,0.555,0.609,0.911,0.21,0.541,0.68,0.93,0.854,0.453,0.563,0.412,0.532,0.305,0.873,0.548,1.0,0.205,0.176,0.136,0.112,0.099,0.091,0.073,0.073,0.068,0.067,0.063,0.054,0.052,0.051,0.049,0.047,0.045,0.044,0.041]
|
COD
|
2237423
|
Li3O12P3V2
|
data_[Li12V8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
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 [8.6201]
_cell_length_b [8.6013]
_cell_length_c [14.7465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3V2(PO4)3]
_chemical_formula_sum '[Li12 V8 P12 O48]'
_cell_volume [893.3940]
_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 0.1133 0.5883 0.1934 1.0
Li Li1 4 0.1891 0.1919 0.2599 1.0
Li Li2 4 0.4730 0.2213 0.1767 1.0
V V3 4 0.1381 0.5285 0.3898 1.0
V V4 4 0.3622 0.5390 0.1104 1.0
P P5 4 0.0442 0.2489 0.5078 1.0
P P6 4 0.2481 0.6153 0.8526 1.0
P P7 4 0.4578 0.1024 0.8518 1.0
O O8 4 0.0267 0.1788 0.0964 1.0
O O9 4 0.0361 0.1351 0.9274 1.0
O O10 4 0.0850 0.0021 0.2804 1.0
O O11 4 0.1152 0.6330 0.0658 1.0
O O12 4 0.1785 0.7151 0.3196 1.0
O O13 4 0.2392 0.1681 0.5704 1.0
O O14 4 0.2789 0.1139 0.8518 1.0
O O15 4 0.3252 0.5875 0.9728 1.0
O O16 4 0.3675 0.5514 0.5404 1.0
O O17 4 0.4006 0.5902 0.8312 1.0
O O18 4 0.4094 0.5200 0.2619 1.0
O O19 4 0.4764 0.2357 0.3141 1.0
]
|
[0.349,0.367,0.2,0.884,0.524,0.329,0.745,0.727,0.77,0.714,0.365,0.553,0.375,0.27,0.873,0.182,0.306,0.385,0.617,0.789,1.0,0.967,0.889,0.865,0.733,0.647,0.59,0.587,0.54,0.518,0.5,0.494,0.491,0.488,0.487,0.483,0.465,0.451,0.441,0.421]
|
COD
|
2215618
|
C6H4Mn2Na2O14
|
data_[Na4Mn4H8C12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
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 [5.9370]
_cell_length_b [15.7850]
_cell_length_c [7.1670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaMnH2C3O7]
_chemical_formula_sum '[Na4 Mn4 H8 C12 O28]'
_cell_volume [660.5911]
_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 0.0330 0.6798 0.7005 1.0
Mn Mn1 4 0.2294 0.6030 0.2927 1.0
H H2 4 0.3240 0.5290 0.6410 1.0
H H3 4 0.4440 0.6095 0.6430 1.0
C C4 4 0.0052 0.0371 0.5720 1.0
C C5 4 0.2918 0.1574 0.2036 1.0
C C6 4 0.4430 0.2384 0.2476 1.0
O O7 4 0.0795 0.1691 0.1614 1.0
O O8 4 0.0935 0.6044 0.9890 1.0
O O9 4 0.1091 0.0244 0.7377 1.0
O O10 4 0.3164 0.5818 0.5969 1.0
O O11 4 0.3486 0.7296 0.2641 1.0
O O12 4 0.3505 0.1959 0.7916 1.0
O O13 4 0.3964 0.0880 0.2144 1.0
]
|
[0.407,0.763,0.234,0.468,0.35,0.25,0.914,0.489,0.208,0.523,0.564,0.429,0.55,0.985,0.288,0.576,0.582,0.766,0.973,0.304,1.0,0.979,0.965,0.76,0.747,0.716,0.715,0.706,0.684,0.684,0.603,0.602,0.601,0.57,0.563,0.549,0.548,0.53,0.528,0.522]
|
COD
|
2216304
|
C16H12Cl4N2
|
data_[H24C32N4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5720]
_cell_length_b [4.4991]
_cell_length_c [15.0673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8NCl2]
_chemical_formula_sum '[H24 C32 N4 Cl8]'
_cell_volume [805.7900]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0657 0.7337 0.5646 1.0
H H1 4 0.2715 0.1160 0.3290 1.0
H H2 4 0.3799 0.6928 0.6097 1.0
H H3 4 0.3919 0.6305 0.9539 1.0
H H4 4 0.4343 0.0189 0.7394 1.0
H H5 4 0.4901 0.7362 0.9343 1.0
C C6 4 0.1405 0.7072 0.1000 1.0
C C7 4 0.1745 0.5078 0.1794 1.0
C C8 4 0.2164 0.6822 0.5733 1.0
C C9 4 0.2842 0.0762 0.7336 1.0
C C10 4 0.3239 0.2129 0.3163 1.0
C C11 4 0.3275 0.7323 0.1269 1.0
C C12 4 0.3593 0.5394 0.2042 1.0
C C13 4 0.4577 0.5651 0.9500 1.0
N N14 4 0.4259 0.1559 0.3714 1.0
Cl Cl15 4 0.0733 0.1230 0.7062 1.0
Cl Cl16 4 0.1742 0.0529 0.9727 1.0
]
|
[0.692,0.269,0.296,0.805,0.349,0.465,0.692,0.584,0.44,0.544,0.296,0.198,0.256,0.721,0.465,0.991,0.315,0.471,0.73,0.398,1.0,0.776,0.694,0.678,0.636,0.599,0.557,0.48,0.47,0.415,0.336,0.316,0.284,0.279,0.276,0.26,0.244,0.241,0.228,0.205]
|
COD
|
2215952
|
C18H18N4
|
data_[H72C72N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [23.8440]
_cell_length_b [7.0493]
_cell_length_c [9.2504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H9C9N2]
_chemical_formula_sum '[H72 C72 N16]'
_cell_volume [1554.8397]
_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 8 0.0579 0.4210 0.4979 1.0
H H1 8 0.0629 0.0285 0.8929 1.0
H H2 8 0.1024 0.2580 0.4821 1.0
H H3 8 0.1127 0.4449 0.2472 1.0
H H4 8 0.1702 0.1638 0.1705 1.0
H H5 8 0.1804 0.3212 0.6952 1.0
H H6 8 0.2287 0.0056 0.5255 1.0
H H7 8 0.2351 0.0788 0.7822 1.0
H H8 4 0.0000 0.1901 0.7500 1.0
H H9 4 0.0000 0.4593 0.2500 1.0
C C10 8 0.0377 0.0384 0.3357 1.0
C C11 8 0.0381 0.2334 0.3370 1.0
C C12 8 0.0785 0.3446 0.4287 1.0
C C13 8 0.1445 0.3888 0.8882 1.0
C C14 8 0.1729 0.1984 0.0737 1.0
C C15 8 0.1792 0.2888 0.7926 1.0
C C16 8 0.2079 0.0947 0.9882 1.0
C C17 8 0.2112 0.1442 0.8439 1.0
C C18 4 0.0000 0.0582 0.7500 1.0
C C19 4 0.0000 0.3274 0.2500 1.0
N N20 8 0.1126 0.4662 0.3387 1.0
N N21 8 0.1419 0.3466 0.0295 1.0
]
|
[0.746,0.589,0.162,0.91,0.434,0.441,0.583,0.925,0.293,0.439,0.217,0.742,0.303,0.775,0.946,0.18,0.826,0.312,0.352,0.458,1.0,0.978,0.484,0.447,0.373,0.304,0.301,0.293,0.273,0.247,0.243,0.209,0.193,0.155,0.132,0.122,0.105,0.104,0.099,0.089]
|
COD
|
2207775
|
C4H5N3
|
data_[H20C16N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5982]
_cell_length_b [10.1226]
_cell_length_c [6.8106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5C4N3]
_chemical_formula_sum '[H20 C16 N12]'
_cell_volume [459.9290]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1010 0.4610 0.7450 1.0
H H1 8 0.2278 0.3344 0.1824 1.0
H H2 4 0.0000 0.0076 0.2500 1.0
C C3 8 0.1348 0.2901 0.2104 1.0
C C4 4 0.0000 0.0994 0.2500 1.0
C C5 4 0.0000 0.3648 0.2500 1.0
N N6 8 0.1361 0.1591 0.2109 1.0
N N7 4 0.0000 0.4984 0.2500 1.0
]
|
[0.522,0.357,0.59,0.721,0.689,0.477,0.697,0.611,0.629,0.817,0.606,0.516,0.816,0.647,0.944,0.357,0.453,0.994,0.647,0.872,1.0,0.823,0.76,0.726,0.538,0.481,0.45,0.448,0.375,0.361,0.301,0.285,0.264,0.239,0.237,0.227,0.182,0.164,0.159,0.113]
|
COD
|
4320809
|
ClNa
|
data_[Na4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6635]
_cell_length_b [5.6635]
_cell_length_c [5.6635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaCl]
_chemical_formula_sum '[Na4 Cl4]'
_cell_volume [181.6581]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1.0
Cl Cl1 4 0.0000 0.0000 0.5000 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
4320504
|
data_[Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.5384]
_cell_length_b [3.5384]
_cell_length_c [3.5384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ni]
_chemical_formula_sum '[Ni4]'
_cell_volume [44.3017]
_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
[
Ni Ni0 4 0.0000 0.0000 0.0000 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
|
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
|
2014649
|
C10H16Na2O10
|
data_[Na2H16C10O10]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3754]
_cell_length_b [5.9136]
_cell_length_c [11.2360]
_cell_angle_alpha [85.8300]
_cell_angle_beta [82.0100]
_cell_angle_gamma [83.5400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaH8(CO)5]
_chemical_formula_sum '[Na2 H16 C10 O10]'
_cell_volume [350.8648]
_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 0.4532 0.6084 0.3508 1.0
H H1 2 0.0906 0.3305 0.8178 1.0
H H2 2 0.1040 0.1120 0.6380 1.0
H H3 2 0.1110 0.6570 0.5835 1.0
H H4 2 0.2280 0.1740 0.5268 1.0
H H5 2 0.2344 0.7855 0.0412 1.0
H H6 2 0.3040 0.7970 0.5656 1.0
H H7 2 0.3826 0.9481 0.8493 1.0
H H8 2 0.4067 0.2039 0.0892 1.0
C C9 2 0.0543 0.3985 0.8912 1.0
C C10 2 0.1410 0.6711 0.0246 1.0
C C11 2 0.1956 0.5681 0.9153 1.0
C C12 2 0.2990 0.1358 0.2705 1.0
C C13 2 0.4912 0.1823 0.1607 1.0
O O14 2 0.2156 0.9455 0.2747 1.0
O O15 2 0.2378 0.2870 0.3452 1.0
O O16 2 0.2462 0.1396 0.6001 1.0
O O17 2 0.2633 0.6676 0.5501 1.0
O O18 2 0.3887 0.6200 0.8262 1.0
]
|
[0.311,0.274,0.428,0.479,0.305,0.388,0.24,0.443,0.555,0.367,0.583,0.595,0.347,0.406,0.462,0.392,0.606,0.237,0.37,0.938,1.0,0.769,0.582,0.484,0.465,0.318,0.291,0.279,0.277,0.264,0.252,0.248,0.24,0.24,0.238,0.229,0.229,0.201,0.201,0.196]
|
COD
|
2235339
|
C5H6N2O4
|
data_[H12C10N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.7286]
_cell_length_b [9.8360]
_cell_length_c [10.4870]
_cell_angle_alpha [117.3500]
_cell_angle_beta [97.0100]
_cell_angle_gamma [93.6500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C5(NO2)2]
_chemical_formula_sum '[H12 C10 N4 O8]'
_cell_volume [335.9179]
_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 0.0047 0.3461 0.3773 1.0
H H1 2 0.1595 0.9415 0.3230 1.0
H H2 2 0.1869 0.1021 0.9007 1.0
H H3 2 0.1905 0.4187 0.0612 1.0
H H4 2 0.2729 0.2054 0.4865 1.0
H H5 2 0.2980 0.8433 0.8723 1.0
C C6 2 0.0008 0.7605 0.6648 1.0
C C7 2 0.1069 0.0076 0.8182 1.0
C C8 2 0.1693 0.8645 0.8033 1.0
C C9 2 0.2907 0.6762 0.2446 1.0
C C10 2 0.4374 0.5304 0.2400 1.0
N N11 2 0.0872 0.0136 0.3057 1.0
N N12 2 0.1523 0.1643 0.3992 1.0
O O13 2 0.0807 0.6588 0.1355 1.0
O O14 2 0.3270 0.4012 0.1179 1.0
O O15 2 0.3647 0.4649 0.6582 1.0
O O16 2 0.3997 0.8001 0.3600 1.0
]
|
[0.313,0.215,0.407,0.41,0.201,0.647,0.436,0.307,0.511,0.307,0.302,0.367,0.433,0.446,0.463,0.608,0.421,0.406,0.587,0.409,1.0,0.29,0.218,0.156,0.154,0.14,0.123,0.119,0.104,0.099,0.087,0.084,0.073,0.073,0.069,0.069,0.06,0.059,0.057,0.053]
|
COD
|
2103459
|
CrK2O12P3Ti
|
data_[K8Ti4.0Cr4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.8001]
_cell_length_b [9.8001]
_cell_length_c [9.8001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2TiCr(PO4)3]
_chemical_formula_sum '[K8 Ti4.0 Cr4 P12 O48]'
_cell_volume [941.2208]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0427 0.5427 0.9573 1.0
K K1 4 0.1824 0.8176 0.3176 1.0
Cr Cr2 4 0.1635 0.1635 0.1635 0.388
Ti Ti3 4 0.1635 0.1635 0.1635 0.612
Cr Cr4 4 0.1066 0.3934 0.6066 0.612
Ti Ti5 4 0.1066 0.3934 0.6066 0.388
P P6 12 0.0228 0.7071 0.6239 1.0
O O7 12 0.0109 0.0533 0.2300 1.0
O O8 12 0.0138 0.5585 0.6713 1.0
O O9 12 0.0477 0.2980 0.7713 1.0
O O10 12 0.1009 0.3285 0.2511 1.0
]
|
[0.32,0.32,0.38,0.38,0.716,0.716,0.825,0.825,0.596,0.596,0.707,0.953,0.953,0.733,0.733,0.644,0.644,0.503,0.635,0.503,1.0,0.975,0.626,0.624,0.489,0.489,0.474,0.467,0.46,0.457,0.425,0.412,0.406,0.405,0.4,0.397,0.388,0.372,0.368,0.367]
|
COD
|
2206234
|
C3H16As2N2O8
|
data_[As8H64C12N8O32]
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
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.9707]
_cell_length_b [4.6549]
_cell_length_c [15.0454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0895]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [As2H16C3(NO4)2]
_chemical_formula_sum '[As8 H64 C12 N8 O32]'
_cell_volume [1059.8271]
_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 8 0.1399 0.1519 0.5801 1.0
H H1 8 0.0016 0.2219 0.4482 1.0
H H2 8 0.0095 0.0130 0.8085 1.0
H H3 8 0.0718 0.4408 0.7379 1.0
H H4 8 0.0901 0.4434 0.8544 1.0
H H5 8 0.1525 0.0243 0.7912 1.0
H H6 8 0.1722 0.0406 0.9005 1.0
H H7 8 0.1747 0.4115 0.1611 1.0
H H8 8 0.2070 0.2566 0.8667 1.0
C C9 8 0.0812 0.3195 0.7966 1.0
C C10 4 0.0000 0.1354 0.7500 1.0
N N11 8 0.1612 0.8573 0.3434 1.0
O O12 8 0.0494 0.3171 0.4650 1.0
O O13 8 0.1064 0.0954 0.1273 1.0
O O14 8 0.1914 0.4197 0.6769 1.0
O O15 8 0.2048 0.0381 0.5498 1.0
]
|
[0.617,0.265,0.514,0.508,0.452,0.426,0.429,0.978,0.974,0.935,0.878,0.735,0.729,0.687,0.678,0.623,0.677,0.572,0.864,0.837,1.0,0.954,0.781,0.529,0.529,0.424,0.409,0.4,0.39,0.376,0.364,0.355,0.34,0.338,0.33,0.279,0.275,0.258,0.248,0.237]
|
COD
|
1529441
|
FeGe2O7Sm
|
data_[Sm4Fe4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1752]
_cell_length_b [6.6080]
_cell_length_c [12.8912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmFeGe2O7]
_chemical_formula_sum '[Sm4 Fe4 Ge8 O28]'
_cell_volume [544.0661]
_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 0.2379 0.6496 0.4757 1.0
Fe Fe1 4 0.2042 0.5983 0.7302 1.0
Ge Ge2 4 0.2178 0.1521 0.4627 1.0
Ge Ge3 4 0.2951 0.0904 0.7214 1.0
O O4 4 0.0074 0.1457 0.9228 1.0
O O5 4 0.1538 0.1656 0.1891 1.0
O O6 4 0.2034 0.5170 0.8690 1.0
O O7 4 0.2342 0.6271 0.2809 1.0
O O8 4 0.2724 0.0046 0.5854 1.0
O O9 4 0.4249 0.1672 0.9840 1.0
O O10 4 0.4459 0.6148 0.6983 1.0
]
|
[0.3,0.336,0.509,0.552,0.735,0.573,0.346,0.741,0.336,0.463,0.725,0.717,0.946,0.403,0.799,0.792,0.569,0.799,0.378,0.621,1.0,0.959,0.772,0.77,0.736,0.653,0.609,0.568,0.558,0.551,0.548,0.516,0.501,0.5,0.499,0.481,0.468,0.435,0.433,0.432]
|
COD
|
2201664
|
C5H3F3N2O2
|
data_[H54C90N36O36F54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [R-3]
_cell_length_a [25.5695]
_cell_length_b [25.5695]
_cell_length_c [5.1934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [H3C5N2O2F3]
_chemical_formula_sum '[H54 C90 N36 O36 F54]'
_cell_volume [2940.5385]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 18 0.0107 0.5468 0.1410 1.0
H H1 18 0.0159 0.2880 0.6442 1.0
H H2 18 0.0238 0.2059 0.5907 1.0
C C3 18 0.0070 0.4107 0.5987 1.0
C C4 18 0.0467 0.2345 0.7175 1.0
C C5 18 0.0642 0.5178 0.7235 1.0
C C6 18 0.0798 0.9086 0.8300 1.0
C C7 18 0.0849 0.2252 0.8630 1.0
N N8 18 0.0164 0.4595 0.7428 1.0
N N9 18 0.0402 0.2835 0.7470 1.0
O O10 18 0.0266 0.7298 0.7017 1.0
O O11 18 0.0668 0.5576 0.8659 1.0
F F12 18 0.0376 0.8515 0.7695 1.0
F F13 18 0.0565 0.1353 0.6415 1.0
F F14 18 0.0600 0.9221 0.0429 1.0
]
|
[0.436,0.587,0.952,0.368,0.855,0.401,0.368,0.21,0.73,0.676,0.807,0.471,0.621,0.204,0.413,0.575,0.545,0.839,0.351,0.825,1.0,0.398,0.367,0.301,0.269,0.222,0.196,0.191,0.177,0.149,0.147,0.132,0.128,0.122,0.118,0.107,0.107,0.098,0.098,0.097]
|
COD
|
2212197
|
C12H12N4
|
data_[H48C48N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.2780]
_cell_length_b [5.8647]
_cell_length_c [8.2540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H3C3N]
_chemical_formula_sum '[H48 C48 N16]'
_cell_volume [1034.7681]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0230 0.4580 0.3846 1.0
H H1 8 0.0770 0.3730 0.9141 1.0
H H2 8 0.0912 0.1367 0.2374 1.0
H H3 8 0.1760 0.4556 0.1170 1.0
H H4 8 0.1907 0.0307 0.3910 1.0
H H5 8 0.2329 0.3104 0.8287 1.0
C C6 8 0.0725 0.1415 0.5847 1.0
C C7 8 0.0977 0.3496 0.5472 1.0
C C8 8 0.1080 0.0002 0.7136 1.0
C C9 8 0.1585 0.4090 0.6406 1.0
C C10 8 0.1675 0.0628 0.8051 1.0
C C11 8 0.1926 0.2682 0.7675 1.0
N N12 8 0.0110 0.0943 0.4847 1.0
N N13 8 0.0636 0.4859 0.4175 1.0
]
|
[0.924,0.351,0.531,0.538,0.442,0.249,0.929,0.909,0.27,0.734,0.351,0.704,0.418,0.818,0.974,0.695,0.45,0.27,0.758,0.705,1.0,0.975,0.807,0.715,0.506,0.503,0.477,0.465,0.448,0.444,0.407,0.391,0.387,0.349,0.328,0.317,0.29,0.286,0.285,0.282]
|
COD
|
2215077
|
C4H8N4O2
|
data_[H64C32N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.7936]
_cell_length_b [8.8609]
_cell_length_c [16.0580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H4C2N2O]
_chemical_formula_sum '[H64 C32 N32 O16]'
_cell_volume [1251.2267]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0503 0.1824 0.5034 1.0
H H1 8 0.0599 0.6937 0.5037 1.0
H H2 8 0.0956 0.5836 0.3557 1.0
H H3 8 0.1196 0.1499 0.6542 1.0
H H4 8 0.2055 0.0182 0.1825 1.0
H H5 8 0.2202 0.5785 0.8352 1.0
H H6 8 0.2229 0.0733 0.0902 1.0
H H7 8 0.2482 0.1371 0.9257 1.0
C C8 8 0.0871 0.2032 0.8431 1.0
C C9 8 0.1008 0.6365 0.1633 1.0
C C10 8 0.2009 0.0943 0.8765 1.0
C C11 8 0.2228 0.5305 0.1372 1.0
N N12 8 0.0126 0.7164 0.1096 1.0
N N13 8 0.0336 0.7147 0.0232 1.0
N N14 8 0.0579 0.6650 0.2398 1.0
N N15 8 0.0618 0.2326 0.7644 1.0
O O16 8 0.1345 0.5464 0.3973 1.0
O O17 8 0.1645 0.1127 0.6144 1.0
]
|
[0.318,0.501,0.335,0.258,0.246,0.333,0.2,0.223,0.376,0.224,0.312,0.728,0.379,0.412,0.36,0.603,0.324,0.508,0.508,0.122,1.0,0.483,0.453,0.449,0.399,0.367,0.26,0.198,0.178,0.166,0.165,0.152,0.116,0.115,0.107,0.093,0.09,0.085,0.073,0.069]
|
COD
|
2100666
|
C2H8N2
|
data_[H16C4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1020]
_cell_length_b [7.1970]
_cell_length_c [5.5350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4CN]
_chemical_formula_sum '[H16 C4 N4]'
_cell_volume [183.9274]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0143 0.5317 0.7199 1.0
H H1 4 0.1256 0.6862 0.9273 1.0
H H2 4 0.4226 0.1756 0.5615 1.0
H H3 4 0.4735 0.5101 0.7364 1.0
C C4 4 0.4506 0.5682 0.8844 1.0
N N5 4 0.1517 0.6324 0.7898 1.0
]
|
[0.26,0.24,0.587,0.561,0.398,0.844,0.756,0.275,0.354,0.623,0.888,0.679,0.733,0.483,0.78,0.622,0.733,0.982,0.915,0.989,1.0,0.346,0.266,0.263,0.254,0.223,0.201,0.199,0.174,0.173,0.158,0.113,0.095,0.084,0.078,0.074,0.068,0.064,0.057,0.053]
|
COD
|
2300726
|
Fe2Mn3Si3
|
data_[Mn5.9998Fe4.0002Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [6.8534]
_cell_length_b [6.8534]
_cell_length_c [4.7556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Mn5.9998Fe4.0002Si6]
_chemical_formula_sum '[Mn5.9998 Fe4.0002 Si6]'
_cell_volume [193.4408]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 6 0.0000 0.2328 0.2500 0.8437
Fe Fe1 6 0.0000 0.2328 0.2500 0.1563
Fe Fe2 4 0.3333 0.6667 0.5000 0.7656
Mn Mn3 4 0.3333 0.6667 0.5000 0.2344
Si Si4 6 0.0000 0.4020 0.7500 1.0
]
|
[0.695,0.516,0.646,0.671,0.334,0.984,0.671,0.984,0.811,0.396,0.943,0.42,0.962,0.897,0.919,0.545,0.984,0.454,0.454,0.962,1.0,0.604,0.526,0.412,0.342,0.326,0.317,0.312,0.215,0.211,0.099,0.096,0.086,0.078,0.042,0.039,0.038,0.035,0.033,0.031]
|
COD
|
2022679
|
Ir2S3
|
data_[Ir8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.4728]
_cell_length_b [6.0156]
_cell_length_c [6.1537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ir2S3]
_chemical_formula_sum '[Ir8 S12]'
_cell_volume [313.6493]
_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
[
Ir Ir0 8 0.1078 0.2507 0.5306 1.0
S S1 8 0.1502 0.3908 0.8908 1.0
S S2 4 0.0000 0.0444 0.2500 1.0
]
|
[0.401,0.614,0.322,0.387,0.685,0.233,0.772,0.732,0.516,0.668,0.956,0.715,0.817,0.85,0.711,0.93,0.474,0.582,0.946,0.825,1.0,0.978,0.955,0.94,0.935,0.885,0.79,0.774,0.654,0.609,0.568,0.519,0.462,0.422,0.402,0.341,0.333,0.317,0.317,0.263]
|
COD
|
2232221
|
C12H14N8S2
|
data_[H56C48S8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.4640]
_cell_length_b [7.6392]
_cell_length_c [13.6250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C6SN4]
_chemical_formula_sum '[H56 C48 S8 N32]'
_cell_volume [1534.8450]
_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 8 0.0087 0.1696 0.6474 1.0
H H1 8 0.0387 0.3017 0.4203 1.0
H H2 8 0.0683 0.4921 0.4731 1.0
H H3 8 0.1225 0.1697 0.0523 1.0
H H4 8 0.1375 0.3371 0.5385 1.0
H H5 8 0.1894 0.1202 0.7718 1.0
H H6 8 0.2107 0.0712 0.2549 1.0
C C7 8 0.0054 0.1013 0.5883 1.0
C C8 8 0.0735 0.1014 0.0317 1.0
C C9 8 0.0796 0.0003 0.1211 1.0
C C10 8 0.0880 0.3838 0.4606 1.0
C C11 8 0.1456 0.2996 0.3393 1.0
C C12 8 0.1660 0.0016 0.7509 1.0
S S13 8 0.1510 0.0761 0.3639 1.0
N N14 8 0.1176 0.4145 0.3847 1.0
N N15 8 0.1255 0.4231 0.8536 1.0
N N16 8 0.1560 0.4420 0.7902 1.0
N N17 8 0.1691 0.3872 0.2788 1.0
]
|
[0.298,0.6,0.684,0.214,0.912,0.542,0.747,0.569,0.401,0.387,0.397,0.924,0.239,0.954,0.366,0.701,0.789,0.562,0.614,0.292,1.0,0.707,0.47,0.411,0.323,0.207,0.136,0.123,0.108,0.104,0.099,0.097,0.09,0.089,0.088,0.087,0.084,0.08,0.076,0.06]
|
COD
|
2213069
|
C7H5IO2
|
data_[H10C14I2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.1091]
_cell_length_b [6.0000]
_cell_length_c [14.6030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H5C7IO2]
_chemical_formula_sum '[H10 C14 I2 O4]'
_cell_volume [359.4720]
_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 0.0093 0.4240 0.7190 1.0
H H1 2 0.0957 0.5588 0.5849 1.0
H H2 2 0.3718 0.6159 0.2027 1.0
H H3 2 0.3790 0.6860 0.4230 1.0
H H4 2 0.4382 0.8636 0.8920 1.0
C C5 2 0.1307 0.5588 0.7192 1.0
C C6 2 0.1858 0.6445 0.6348 1.0
C C7 2 0.2320 0.6420 0.8081 1.0
C C8 2 0.3541 0.8411 0.6082 1.0
C C9 2 0.3980 0.8336 0.8285 1.0
C C10 2 0.4797 0.4929 0.2319 1.0
C C11 2 0.4933 0.4993 0.3265 1.0
I I12 2 0.0992 0.4430 0.9187 1.0
O O13 2 0.3453 0.6720 0.3635 1.0
O O14 2 0.3830 0.8840 0.5251 1.0
]
|
[0.869,0.891,0.521,0.375,0.412,0.777,0.254,0.656,0.297,0.297,0.856,0.876,0.964,0.553,0.876,0.663,0.262,0.697,0.777,0.663,1.0,0.901,0.642,0.538,0.507,0.448,0.445,0.417,0.411,0.409,0.386,0.379,0.347,0.331,0.327,0.317,0.3,0.299,0.286,0.274]
|
COD
|
2241588
|
C6H7ClN2O
|
data_[H56C48N16Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.9600]
_cell_length_b [5.1055]
_cell_length_c [12.4664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C6N2ClO]
_chemical_formula_sum '[H56 C48 N16 Cl8 O8]'
_cell_volume [1408.5592]
_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 8 0.0247 0.4610 0.8747 1.0
H H1 8 0.0642 0.2250 0.0445 1.0
H H2 8 0.0814 0.2027 0.3497 1.0
H H3 8 0.1426 0.0690 0.8420 1.0
H H4 8 0.1565 0.2918 0.2004 1.0
H H5 8 0.2004 0.2160 0.9039 1.0
H H6 8 0.2164 0.3837 0.6800 1.0
C C7 8 0.0636 0.4952 0.9356 1.0
C C8 8 0.0976 0.3065 0.4212 1.0
C C9 8 0.1421 0.3950 0.1286 1.0
C C10 8 0.1561 0.2616 0.5132 1.0
C C11 8 0.1782 0.4124 0.6183 1.0
C C12 8 0.1970 0.0497 0.5069 1.0
N N13 8 0.0867 0.3532 0.0371 1.0
N N14 8 0.1763 0.0961 0.9076 1.0
Cl Cl15 8 0.0534 0.0864 0.6600 1.0
O O16 8 0.2477 0.0199 0.5952 1.0
]
|
[0.178,0.668,0.359,0.979,0.717,0.233,0.85,0.845,0.178,0.628,0.899,0.589,0.478,0.499,0.955,0.99,0.388,0.502,0.339,0.475,1.0,0.79,0.782,0.705,0.62,0.564,0.563,0.535,0.5,0.429,0.41,0.368,0.358,0.339,0.328,0.318,0.303,0.278,0.265,0.257]
|
COD
|
2238480
|
C4H9NO2
|
data_[H72C32N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.9481]
_cell_length_b [4.4138]
_cell_length_c [13.3277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C4NO2]
_chemical_formula_sum '[H72 C32 N8 O16]'
_cell_volume [1109.3509]
_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 8 0.0138 0.1528 0.1514 1.0
H H1 8 0.0432 0.1871 0.6706 1.0
H H2 8 0.0615 0.0226 0.0851 1.0
H H3 8 0.1013 0.4882 0.4900 1.0
H H4 8 0.1062 0.2157 0.9235 1.0
H H5 8 0.1713 0.3071 0.0261 1.0
H H6 8 0.1897 0.2497 0.4364 1.0
H H7 8 0.1978 0.4503 0.8729 1.0
H H8 8 0.2265 0.2400 0.6935 1.0
C C9 8 0.0538 0.0201 0.1540 1.0
C C10 8 0.1190 0.1296 0.2378 1.0
C C11 8 0.1330 0.3855 0.9650 1.0
C C12 8 0.1641 0.4272 0.3964 1.0
N N13 8 0.1827 0.0499 0.2505 1.0
O O14 8 0.1051 0.3294 0.3057 1.0
O O15 8 0.1836 0.1668 0.6713 1.0
]
|
[0.341,0.721,0.156,0.343,0.55,0.778,0.248,0.511,0.856,0.544,0.714,0.873,0.936,0.506,0.838,0.396,0.933,0.714,0.763,0.785,1.0,0.875,0.802,0.709,0.387,0.368,0.232,0.201,0.141,0.138,0.131,0.121,0.112,0.107,0.1,0.086,0.081,0.08,0.079,0.072]
|
COD
|
2300635
|
FFeO3Se
|
data_[Fe4Se4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9560]
_cell_length_b [5.2020]
_cell_length_c [12.3767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeSeO3F]
_chemical_formula_sum '[Fe4 Se4 O12 F4]'
_cell_volume [307.4810]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.3853 0.7419 0.9278 1.0
Se Se1 4 0.1836 0.6426 0.6655 1.0
O O2 4 0.0180 0.6240 0.3470 1.0
O O3 4 0.3832 0.5660 0.5762 1.0
O O4 4 0.4090 0.5750 0.7930 1.0
F F5 4 0.2603 0.0730 0.4893 1.0
]
|
[0.281,0.406,0.342,0.532,0.651,0.314,0.716,0.494,0.612,0.716,0.605,0.796,0.435,0.914,0.277,0.385,0.808,0.206,0.687,0.521,1.0,0.818,0.809,0.785,0.765,0.678,0.633,0.588,0.49,0.484,0.479,0.446,0.427,0.421,0.38,0.379,0.374,0.336,0.332,0.329]
|
COD
|
2007205
|
C8H9NO2
|
data_[H36C32N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0939]
_cell_length_b [9.2625]
_cell_length_c [12.8113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8NO2]
_chemical_formula_sum '[H36 C32 N4 O8]'
_cell_volume [759.0930]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0876 0.7345 0.9086 1.0
H H1 4 0.1184 0.0440 0.6914 1.0
H H2 4 0.1890 0.5430 0.7410 1.0
H H3 4 0.2080 0.6093 0.5690 1.0
H H4 4 0.2352 0.2357 0.3382 1.0
H H5 4 0.3093 0.5708 0.3436 1.0
H H6 4 0.3546 0.0815 0.4976 1.0
H H7 4 0.4056 0.6966 0.3055 1.0
H H8 4 0.4531 0.0793 0.1142 1.0
C C9 4 0.0049 0.1706 0.8703 1.0
C C10 4 0.0191 0.7355 0.9606 1.0
C C11 4 0.0915 0.6723 0.5550 1.0
C C12 4 0.1502 0.1438 0.5614 1.0
C C13 4 0.1705 0.2362 0.3905 1.0
C C14 4 0.2431 0.1437 0.4850 1.0
C C15 4 0.3986 0.5118 0.2194 1.0
C C16 4 0.4168 0.5977 0.3234 1.0
N N17 4 0.2127 0.0529 0.6599 1.0
O O18 4 0.0582 0.5789 0.7231 1.0
O O19 4 0.4554 0.0037 0.3086 1.0
]
|
[0.297,0.417,0.414,0.568,0.405,0.447,0.539,0.906,0.303,0.472,0.63,0.484,0.366,0.452,0.616,0.583,0.432,0.44,0.518,0.35,1.0,0.247,0.246,0.199,0.199,0.195,0.185,0.173,0.173,0.165,0.149,0.128,0.127,0.104,0.099,0.098,0.098,0.093,0.091,0.085]
|
COD
|
2204477
|
C8H5CsO4
|
data_[Cs4H20C32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [10.6590]
_cell_length_b [12.7680]
_cell_length_c [6.5560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [CsH5(C2O)4]
_chemical_formula_sum '[Cs4 H20 C32 O16]'
_cell_volume [892.2330]
_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 0.1082 0.9454 0.5031 1.0
H H1 4 0.0628 0.4845 0.4456 1.0
H H2 4 0.1172 0.4125 0.9551 1.0
H H3 4 0.1680 0.2450 0.3196 1.0
H H4 4 0.2181 0.6829 0.0478 1.0
H H5 4 0.2267 0.5303 0.2302 1.0
C C6 4 0.0422 0.8216 0.9998 1.0
C C7 4 0.0453 0.7277 0.1331 1.0
C C8 4 0.0500 0.3931 0.8731 1.0
C C9 4 0.0564 0.3023 0.7581 1.0
C C10 4 0.0574 0.5447 0.3661 1.0
C C11 4 0.1501 0.6638 0.1284 1.0
C C12 4 0.1562 0.5730 0.2396 1.0
C C13 4 0.1690 0.2334 0.7808 1.0
O O14 4 0.0351 0.1728 0.3561 1.0
O O15 4 0.1226 0.8897 0.0299 1.0
O O16 4 0.1621 0.1390 0.7727 1.0
O O17 4 0.2267 0.2860 0.3080 1.0
]
|
[0.18,0.241,0.623,0.326,0.631,0.326,0.365,0.645,0.365,0.603,0.645,0.674,0.317,0.655,0.31,0.383,0.503,0.312,0.653,0.327,1.0,0.78,0.774,0.767,0.736,0.7,0.661,0.652,0.645,0.639,0.626,0.622,0.614,0.608,0.571,0.549,0.542,0.541,0.537,0.532]
|
COD
|
2203659
|
C9H10O3
|
data_[H40C36O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
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 [5.1062]
_cell_length_b [22.3520]
_cell_length_c [7.4014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10(C3O)3]
_chemical_formula_sum '[H40 C36 O12]'
_cell_volume [802.3274]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0566 0.0714 0.9067 1.0
H H1 4 0.0960 0.7221 0.7085 1.0
H H2 4 0.1042 0.6296 0.2411 1.0
H H3 4 0.1116 0.1984 0.1112 1.0
H H4 4 0.2272 0.0185 0.8489 1.0
H H5 4 0.2495 0.1886 0.5114 1.0
H H6 4 0.4430 0.0220 0.3550 1.0
H H7 4 0.4662 0.1470 0.4541 1.0
H H8 4 0.4662 0.7163 0.9983 1.0
H H9 4 0.4924 0.0811 0.0799 1.0
C C10 4 0.0560 0.6796 0.4594 1.0
C C11 4 0.1007 0.0524 0.7989 1.0
C C12 4 0.1568 0.5302 0.8428 1.0
C C13 4 0.1792 0.6929 0.6507 1.0
C C14 4 0.1823 0.6382 0.3728 1.0
C C15 4 0.4192 0.6651 0.7601 1.0
C C16 4 0.4224 0.6096 0.4790 1.0
C C17 4 0.4458 0.1806 0.5338 1.0
C C18 4 0.4626 0.1223 0.8299 1.0
O O19 4 0.2301 0.0946 0.7120 1.0
O O20 4 0.2447 0.5469 0.0076 1.0
O O21 4 0.2795 0.0099 0.2656 1.0
]
|
[0.285,0.421,0.429,0.536,0.852,0.481,0.312,0.176,0.542,0.295,0.889,0.683,0.632,0.695,0.622,0.305,0.608,0.928,0.846,0.295,1.0,0.926,0.739,0.672,0.455,0.393,0.335,0.335,0.318,0.313,0.307,0.269,0.259,0.255,0.253,0.252,0.247,0.246,0.221,0.22]
|
COD
|
1543347
|
C8H9NO3
|
data_[H36C32N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.8362]
_cell_length_b [8.4245]
_cell_length_c [17.0381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C8NO3]
_chemical_formula_sum '[H36 C32 N4 O12]'
_cell_volume [837.7191]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0000 0.4855 0.0296 1.0
H H1 4 0.1357 0.2484 0.8649 1.0
H H2 4 0.1415 0.1194 0.1790 1.0
H H3 4 0.1540 0.8533 0.4852 1.0
H H4 4 0.1596 0.9921 0.5358 1.0
H H5 4 0.1733 0.3242 0.7352 1.0
H H6 4 0.1822 0.1945 0.3089 1.0
H H7 4 0.2019 0.8519 0.9378 1.0
H H8 4 0.2435 0.2384 0.6095 1.0
C C9 4 0.0554 0.5127 0.5356 1.0
C C10 4 0.1782 0.1736 0.8275 1.0
C C11 4 0.1854 0.9675 0.9347 1.0
C C12 4 0.1892 0.0457 0.2162 1.0
C C13 4 0.2005 0.2195 0.7497 1.0
C C14 4 0.2130 0.0903 0.2943 1.0
C C15 4 0.2183 0.0177 0.8507 1.0
C C16 4 0.2367 0.8912 0.1941 1.0
N N17 4 0.1394 0.9584 0.4867 1.0
O O18 4 0.0735 0.6280 0.4912 1.0
O O19 4 0.2178 0.4283 0.5605 1.0
O O20 4 0.2186 0.8543 0.1163 1.0
]
|
[0.34,0.205,0.234,0.384,0.213,0.213,0.262,0.26,0.236,0.236,0.36,0.376,0.379,0.379,0.232,0.314,0.55,0.164,0.487,0.426,1.0,0.723,0.528,0.402,0.311,0.303,0.262,0.229,0.218,0.209,0.203,0.188,0.16,0.158,0.148,0.139,0.137,0.133,0.13,0.13]
|
COD
|
2012778
|
C4H8CdN6S4
|
data_[Cd1H8C4S4N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.0368]
_cell_length_b [7.7237]
_cell_length_c [10.1355]
_cell_angle_alpha [84.6070]
_cell_angle_beta [80.8250]
_cell_angle_gamma [75.3180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH8C4(S2N3)2]
_chemical_formula_sum '[Cd1 H8 C4 S4 N6]'
_cell_volume [301.3100]
_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
[
Cd Cd0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0950 0.5100 0.7130 1.0
H H2 2 0.0990 0.4940 0.8550 1.0
H H3 2 0.2760 0.2340 0.3840 1.0
H H4 2 0.4420 0.8780 0.7140 1.0
C C5 2 0.1093 0.8211 0.3062 1.0
C C6 2 0.2265 0.3052 0.1950 1.0
S S7 2 0.2838 0.7017 0.4296 1.0
S S8 2 0.3812 0.2462 0.0310 1.0
N N9 2 0.0145 0.0947 0.7820 1.0
N N10 2 0.0306 0.5508 0.7858 1.0
N N11 2 0.3572 0.2102 0.2975 1.0
]
|
[0.321,0.34,0.415,0.54,0.429,0.439,0.448,0.244,0.399,0.559,0.639,0.503,0.321,0.287,0.527,0.319,0.417,0.558,0.505,0.517,1.0,0.597,0.475,0.44,0.426,0.397,0.374,0.373,0.367,0.358,0.356,0.355,0.347,0.342,0.33,0.329,0.322,0.318,0.309,0.304]
|
COD
|
2212150
|
C9H14IN
|
data_[H56C36I4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.8140]
_cell_length_b [6.8175]
_cell_length_c [8.7449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H14C9IN]
_chemical_formula_sum '[H56 C36 I4 N4]'
_cell_volume [1062.0414]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0659 0.6434 0.8425 1.0
H H1 8 0.0743 0.1350 0.3340 1.0
H H2 8 0.1090 0.6350 0.5833 1.0
H H3 8 0.1562 0.6350 0.1700 1.0
H H4 4 0.0749 0.7500 0.9853 1.0
H H5 4 0.0861 0.2500 0.1807 1.0
H H6 4 0.1681 0.7500 0.4854 1.0
H H7 4 0.1759 0.2500 0.5446 1.0
H H8 4 0.2095 0.2500 0.0946 1.0
H H9 4 0.2281 0.7500 0.2214 1.0
C C10 4 0.0960 0.2500 0.2886 1.0
C C11 4 0.1401 0.7500 0.5791 1.0
C C12 4 0.1675 0.7500 0.8643 1.0
C C13 4 0.1794 0.2500 0.3153 1.0
C C14 4 0.1861 0.7500 0.1526 1.0
C C15 4 0.1936 0.7500 0.7131 1.0
C C16 4 0.2087 0.2500 0.4619 1.0
C C17 4 0.2141 0.7500 0.9899 1.0
C C18 4 0.2288 0.2500 0.1935 1.0
I I19 4 0.0446 0.2500 0.8046 1.0
N N20 4 0.0854 0.7500 0.8858 1.0
]
|
[0.225,0.458,0.609,0.317,0.6,0.958,0.11,0.648,0.22,0.798,0.951,0.456,0.252,0.702,0.621,0.288,0.497,0.311,0.455,0.317,1.0,0.384,0.333,0.301,0.278,0.265,0.263,0.201,0.2,0.2,0.181,0.181,0.179,0.176,0.161,0.156,0.154,0.15,0.149,0.138]
|
COD
|
2018037
|
C4H4CrO10Rb
|
data_[Rb4Cr4H16C16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
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 [6.8506]
_cell_length_b [10.5210]
_cell_length_c [13.4785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbCrH4(C2O5)2]
_chemical_formula_sum '[Rb4 Cr4 H16 C16 O40]'
_cell_volume [904.6096]
_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 0.0748 0.6517 0.6875 1.0
Cr Cr1 4 0.2757 0.2478 0.1330 1.0
H H2 4 0.0820 0.6939 0.3930 1.0
H H3 4 0.1084 0.7020 0.9464 1.0
H H4 4 0.2961 0.1590 0.3111 1.0
H H5 4 0.3829 0.2290 0.8249 1.0
C C6 4 0.2534 0.0779 0.4758 1.0
C C7 4 0.2727 0.0003 0.5766 1.0
C C8 4 0.3922 0.5944 0.3590 1.0
C C9 4 0.4138 0.0065 0.1104 1.0
O O10 4 0.0312 0.7407 0.8982 1.0
O O11 4 0.2212 0.5544 0.3562 1.0
O O12 4 0.2368 0.1988 0.4872 1.0
O O13 4 0.2447 0.0657 0.1036 1.0
O O14 4 0.2459 0.6148 0.0725 1.0
O O15 4 0.2558 0.0259 0.3947 1.0
O O16 4 0.3084 0.2242 0.2841 1.0
O O17 4 0.3146 0.0691 0.6608 1.0
O O18 4 0.4237 0.6074 0.5953 1.0
O O19 4 0.4290 0.7102 0.3397 1.0
]
|
[0.482,0.316,0.505,0.602,0.49,0.258,0.598,0.504,0.273,0.74,0.527,0.307,0.618,0.311,0.596,0.837,0.306,0.753,0.311,0.416,1.0,0.912,0.853,0.729,0.707,0.637,0.557,0.541,0.53,0.525,0.515,0.482,0.48,0.453,0.448,0.446,0.424,0.42,0.384,0.382]
|
COD
|
4309915
|
BaFe2O4
|
data_[Ba8Fe16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.4538]
_cell_length_b [19.0400]
_cell_length_c [5.3826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba(FeO2)2]
_chemical_formula_sum '[Ba8 Fe16 O32]'
_cell_volume [866.3852]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1307 0.2500 1.0
Ba Ba1 4 0.0000 0.3827 0.7270 1.0
Fe Fe2 8 0.2087 0.7084 0.7740 1.0
Fe Fe3 8 0.2224 0.5424 0.7320 1.0
O O4 8 0.2190 0.2910 0.9170 1.0
O O5 8 0.2250 0.1230 0.9170 1.0
O O6 8 0.2430 0.9630 0.9030 1.0
O O7 4 0.0000 0.2800 0.2260 1.0
O O8 4 0.0000 0.4530 0.2260 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2209764
|
C8H12N2S4
|
data_[H24C16S8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8169]
_cell_length_b [10.0010]
_cell_length_c [10.2160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C4S2N]
_chemical_formula_sum '[H24 C16 S8 N4]'
_cell_volume [591.8802]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0146 0.7178 0.9183 1.0
H H1 4 0.0506 0.6891 0.7077 1.0
H H2 4 0.1311 0.1503 0.1064 1.0
H H3 4 0.1634 0.2152 0.3134 1.0
H H4 4 0.2730 0.0503 0.5004 1.0
H H5 4 0.4919 0.1412 0.4958 1.0
C C6 4 0.0046 0.2215 0.2758 1.0
C C7 4 0.0053 0.6979 0.3712 1.0
C C8 4 0.2720 0.5627 0.2439 1.0
C C9 4 0.4363 0.0574 0.5288 1.0
S S10 4 0.2616 0.5990 0.4129 1.0
S S11 4 0.4753 0.0581 0.7074 1.0
N N12 4 0.1365 0.6234 0.1609 1.0
]
|
[0.273,0.261,0.226,0.414,0.505,0.402,0.537,0.543,0.379,0.344,0.354,0.194,0.197,0.412,0.444,0.551,0.714,0.75,0.612,0.691,1.0,0.977,0.929,0.901,0.708,0.636,0.581,0.401,0.367,0.363,0.362,0.346,0.329,0.325,0.298,0.29,0.281,0.28,0.28,0.276]
|
COD
|
2017181
|
B3CdKO6
|
data_[K8Cd8B24O48]
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
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 [7.1779]
_cell_length_b [13.2152]
_cell_length_c [12.5113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KCd(BO2)3]
_chemical_formula_sum '[K8 Cd8 B24 O48]'
_cell_volume [1139.9201]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0753 0.2421 0.1313 1.0
Cd Cd1 8 0.0511 0.4264 0.6222 1.0
B B2 8 0.1220 0.1941 0.6259 1.0
B B3 8 0.1549 0.0784 0.9116 1.0
B B4 8 0.1727 0.0121 0.6572 1.0
O O5 8 0.0274 0.0020 0.3790 1.0
O O6 8 0.0778 0.1754 0.9124 1.0
O O7 8 0.1536 0.4350 0.0603 1.0
O O8 8 0.1977 0.2844 0.6260 1.0
O O9 8 0.2085 0.5669 0.3151 1.0
O O10 8 0.2426 0.1111 0.6640 1.0
]
|
[0.33,0.401,0.986,0.95,0.68,0.634,0.937,0.33,0.479,0.882,0.648,0.874,0.859,0.721,0.526,0.558,0.686,0.404,0.65,0.427,1.0,0.608,0.521,0.503,0.433,0.415,0.385,0.381,0.375,0.364,0.36,0.359,0.352,0.347,0.345,0.32,0.31,0.306,0.295,0.293]
|
COD
|
3500037
|
C4H5NaO6
|
data_[Na2H10C8O12]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2467]
_cell_length_b [7.7830]
_cell_length_c [7.5820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaH5(C2O3)2]
_chemical_formula_sum '[Na2 H10 C8 O12]'
_cell_volume [303.5139]
_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 0.1421 0.0000 0.2301 1.0
H H1 2 0.0010 0.8550 0.7910 1.0
H H2 2 0.0210 0.6480 0.1300 1.0
H H3 2 0.3770 0.5520 0.7180 1.0
H H4 2 0.4791 0.1547 0.7039 1.0
H H5 2 0.4963 0.8637 0.6548 1.0
C C6 2 0.2447 0.4650 0.4882 1.0
C C7 2 0.3363 0.4234 0.3147 1.0
C C8 2 0.3768 0.5937 0.2195 1.0
C C9 2 0.4590 0.5551 0.0412 1.0
O O10 2 0.0207 0.4440 0.5031 1.0
O O11 2 0.1549 0.7003 0.2005 1.0
O O12 2 0.1566 0.3149 0.2031 1.0
O O13 2 0.2822 0.5701 0.9009 1.0
O O14 2 0.3132 0.0117 0.9578 1.0
O O15 2 0.4282 0.5252 0.6137 1.0
]
|
[0.432,0.266,0.266,0.653,0.409,0.423,0.552,0.423,0.23,0.488,0.556,0.431,0.534,0.869,0.491,0.502,0.465,0.295,0.572,0.506,1.0,0.517,0.517,0.276,0.246,0.21,0.204,0.199,0.196,0.19,0.155,0.141,0.137,0.127,0.126,0.126,0.107,0.104,0.103,0.098]
|
COD
|
2230980
|
Ba11Br34La4
|
data_[Ba22La8Br68]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [11.9090]
_cell_length_b [11.9090]
_cell_length_c [22.8880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba11La4Br34]
_chemical_formula_sum '[Ba22 La8 Br68]'
_cell_volume [3246.0741]
_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 16 0.1336 0.6852 0.1589 1.0
Ba Ba1 2 0.0000 0.0000 0.0000 1.0
Ba Ba2 8 0.1058 0.6856 0.5000 0.5
La La3 8 0.1058 0.6856 0.5000 0.5
La La4 4 0.0000 0.0000 0.3117 1.0
Br Br5 16 0.0744 0.7837 0.3748 1.0
Br Br6 16 0.0821 0.2091 0.9192 1.0
Br Br7 16 0.0918 0.1988 0.2380 1.0
Br Br8 8 0.0000 0.5000 0.0801 1.0
Br Br9 8 0.0329 0.0572 0.5000 0.14
Br Br10 8 0.1483 0.2919 0.5000 0.86
Br Br11 4 0.0000 0.5000 0.2500 1.0
]
|
[0.567,0.997,0.524,0.654,0.901,0.724,0.443,0.927,0.667,0.965,0.951,0.704,0.463,0.923,0.598,0.818,0.78,0.892,0.529,0.824,1.0,0.58,0.55,0.511,0.437,0.378,0.361,0.343,0.332,0.303,0.28,0.277,0.221,0.204,0.183,0.17,0.163,0.162,0.154,0.153]
|
COD
|
2022139
|
C6H9IN2S
|
data_[H36C24S4I4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.7198]
_cell_length_b [15.0950]
_cell_length_c [7.0716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [H9C6SIN2]
_chemical_formula_sum '[H36 C24 S4 I4 N8]'
_cell_volume [930.8020]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.1549 0.3999 0.6369 1.0
H H1 8 0.2199 0.2412 0.2500 1.0
H H2 8 0.2200 0.4836 0.7500 1.0
H H3 4 0.0000 0.0145 0.2500 1.0
C C4 8 0.1357 0.1234 0.2500 1.0
C C5 8 0.2109 0.4189 0.7500 1.0
C C6 4 0.0000 0.0774 0.2500 1.0
C C7 4 0.0000 0.2622 0.2500 1.0
S S8 4 0.0000 0.3721 0.2500 1.0
I I9 4 0.0000 0.1853 0.7500 1.0
N N10 8 0.1318 0.2127 0.2500 1.0
]
|
[0.262,0.28,0.535,0.619,0.386,0.451,0.699,0.907,0.574,0.883,0.421,0.895,0.69,0.685,0.639,0.96,0.852,0.839,0.66,0.386,1.0,0.364,0.344,0.314,0.29,0.284,0.262,0.24,0.233,0.233,0.2,0.195,0.193,0.19,0.186,0.174,0.17,0.164,0.16,0.158]
|
COD
|
2103616
|
Al5Er3O12
|
data_[Er24Al40O96]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.9928]
_cell_length_b [11.9928]
_cell_length_c [11.9928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Er3Al5O12]
_chemical_formula_sum '[Er24 Al40 O96]'
_cell_volume [1724.8915]
_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
[
Er Er0 24 0.0000 0.2500 0.1250 1.0
Al Al1 24 0.0000 0.2500 0.3750 1.0
Al Al2 16 0.0000 0.0000 0.0000 1.0
O O3 96 0.0304 0.4488 0.1492 1.0
]
|
[0.638,0.473,0.823,0.899,0.856,0.867,0.39,0.6,0.408,0.909,0.812,0.834,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.711,0.495,0.477,0.448,0.44,0.389,0.355,0.346,0.239,0.21,0.102,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2226268
|
C4H2INO2S
|
data_[H8C16S4I4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
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 [9.1950]
_cell_length_b [9.7270]
_cell_length_c [7.6714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C4SINO2]
_chemical_formula_sum '[H8 C16 S4 I4 N4 O8]'
_cell_volume [662.6155]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0127 0.1796 0.3195 1.0
H H1 4 0.0373 0.0664 0.8370 1.0
C C2 4 0.0997 0.2266 0.3871 1.0
C C3 4 0.1135 0.1288 0.8966 1.0
C C4 4 0.2272 0.1618 0.4872 1.0
C C5 4 0.2504 0.0910 0.0027 1.0
S S6 4 0.3659 0.2260 0.0938 1.0
I I7 4 0.2571 0.5493 0.0091 1.0
N N8 4 0.3025 0.5473 0.5419 1.0
O O9 4 0.2135 0.6411 0.4771 1.0
O O10 4 0.4306 0.5651 0.6375 1.0
]
|
[0.337,0.203,0.495,0.7,0.267,0.387,0.394,0.87,0.71,0.517,0.6,0.332,0.653,0.537,0.445,0.587,0.627,0.538,0.625,0.326,1.0,0.494,0.468,0.406,0.376,0.346,0.308,0.25,0.243,0.228,0.222,0.22,0.215,0.214,0.21,0.203,0.2,0.193,0.175,0.175]
|
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
|
2105027
|
C4H6O4
|
data_[H12C8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
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 [3.8083]
_cell_length_b [11.7420]
_cell_length_c [6.4123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1176]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3(CO)2]
_chemical_formula_sum '[H12 C8 O8]'
_cell_volume [267.4825]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1870 0.1257 0.9430 1.0
H H1 4 0.3320 0.2150 0.1520 1.0
H H2 4 0.3720 0.6392 0.4090 1.0
C C3 4 0.3686 0.1420 0.0893 1.0
C C4 4 0.4565 0.5507 0.0621 1.0
O O5 4 0.2180 0.6199 0.9776 1.0
O O6 4 0.3178 0.0490 0.2260 1.0
]
|
[0.481,0.332,0.281,0.646,0.349,0.343,0.714,0.689,0.302,0.512,0.64,0.326,0.185,0.168,0.695,0.578,0.412,0.979,0.576,0.235,1.0,0.384,0.374,0.283,0.264,0.253,0.251,0.229,0.192,0.166,0.153,0.146,0.141,0.139,0.124,0.118,0.114,0.111,0.104,0.101]
|
COD
|
2219045
|
C8H8N4O2
|
data_[H128C128N64O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [9.8310]
_cell_length_b [13.6090]
_cell_length_c [24.3440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [H4C4N2O]
_chemical_formula_sum '[H128 C128 N64 O32]'
_cell_volume [3256.9857]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 32 0.0415 0.0793 0.9552 1.0
H H1 32 0.0790 0.0639 0.5973 1.0
H H2 32 0.0837 0.1587 0.8736 1.0
H H3 32 0.0865 0.1511 0.7737 1.0
C C4 32 0.0250 0.0474 0.9221 1.0
C C5 32 0.0269 0.0472 0.8238 1.0
C C6 32 0.0383 0.4532 0.7758 1.0
C C7 32 0.0505 0.4052 0.6266 1.0
N N8 32 0.0559 0.0919 0.7734 1.0
N N9 32 0.0823 0.0795 0.6777 1.0
O O10 32 0.0997 0.0794 0.5644 1.0
]
|
[0.439,0.501,0.717,0.676,0.349,0.533,0.501,0.349,0.812,0.998,0.539,0.904,0.971,0.608,0.711,0.945,0.919,0.784,0.528,0.385,1.0,0.502,0.338,0.334,0.276,0.23,0.195,0.111,0.07,0.058,0.042,0.038,0.038,0.026,0.023,0.023,0.022,0.022,0.018,0.016]
|
COD
|
2204557
|
C9H6S2
|
data_[H12C18S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4427]
_cell_length_b [7.5697]
_cell_length_c [8.2490]
_cell_angle_alpha [83.2700]
_cell_angle_beta [67.4450]
_cell_angle_gamma [65.5990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C9S2]
_chemical_formula_sum '[H12 C18 S4]'
_cell_volume [390.3853]
_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 0.1820 0.1380 0.8130 1.0
H H1 2 0.2140 0.8440 0.9300 1.0
H H2 2 0.2680 0.5940 0.7750 1.0
H H3 2 0.2930 0.0710 0.0750 1.0
H H4 2 0.3040 0.6140 0.4740 1.0
H H5 2 0.3070 0.8050 0.2280 1.0
C C6 2 0.2094 0.0345 0.7423 1.0
C C7 2 0.2248 0.8593 0.8175 1.0
C C8 2 0.2299 0.0546 0.5658 1.0
C C9 2 0.2476 0.2558 0.2600 1.0
C C10 2 0.2594 0.7012 0.7201 1.0
C C11 2 0.2655 0.8971 0.4654 1.0
C C12 2 0.2772 0.0745 0.1937 1.0
C C13 2 0.2792 0.7204 0.5471 1.0
C C14 2 0.2870 0.9146 0.2830 1.0
S S15 2 0.2090 0.2802 0.4781 1.0
S S16 2 0.2485 0.4467 0.1379 1.0
]
|
[0.315,0.267,0.562,0.651,0.322,0.393,0.198,0.926,0.501,0.498,0.602,0.636,0.432,0.446,0.646,0.809,0.566,0.315,0.403,0.292,1.0,0.49,0.365,0.244,0.236,0.23,0.208,0.184,0.184,0.183,0.154,0.15,0.146,0.145,0.142,0.131,0.131,0.131,0.121,0.114]
|
COD
|
2011079
|
CrH24O20RbS2
|
data_[Rb4Cr4H96S8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
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 [Pa-3]
_cell_length_a [12.2960]
_cell_length_b [12.2960]
_cell_length_c [12.2960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [RbCrH24(SO10)2]
_chemical_formula_sum '[Rb4 Cr4 H96 S8 O80]'
_cell_volume [1859.0521]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.0000 1.0
Cr Cr1 4 0.0000 0.0000 0.5000 1.0
H H2 24 0.0050 0.6910 0.7180 1.0
H H3 24 0.0200 0.5390 0.8000 1.0
H H4 24 0.0320 0.0660 0.3080 1.0
H H5 24 0.1056 0.6730 0.7120 1.0
S S6 8 0.1867 0.1867 0.1867 1.0
O O7 24 0.0109 0.0125 0.3414 1.0
O O8 24 0.0477 0.6429 0.7004 1.0
O O9 24 0.0761 0.1827 0.2308 1.0
O O10 8 0.2456 0.7456 0.7544 1.0
]
|
[0.322,0.491,0.519,0.227,0.362,0.714,0.597,0.691,0.519,0.352,0.621,0.422,0.691,0.882,0.397,0.903,0.461,0.621,0.757,0.301,1.0,0.895,0.816,0.761,0.547,0.463,0.407,0.313,0.304,0.292,0.278,0.277,0.276,0.251,0.251,0.249,0.246,0.243,0.191,0.18]
|
COD
|
2019542
|
NaS2Y
|
data_[Na3Y3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9604]
_cell_length_b [3.9604]
_cell_length_c [19.8670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaYS2]
_chemical_formula_sum '[Na3 Y3 S6]'
_cell_volume [269.8616]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.0000 1.0
Y Y1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2426 1.0
]
|
[0.83,0.812,0.809,0.959,0.454,0.532,0.935,0.596,0.799,0.384,0.984,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.662,0.521,0.286,0.161,0.107,0.103,0.065,0.054,0.048,0.044,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2208007
|
C16H8Ag2N2O6
|
data_[Ag4H16C32N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3677]
_cell_length_b [13.0995]
_cell_length_c [7.4839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgH4C8NO3]
_chemical_formula_sum '[Ag4 H16 C32 N4 O12]'
_cell_volume [719.0538]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0376 0.6043 0.4827 1.0
H H1 4 0.1302 0.6502 0.9897 1.0
H H2 4 0.1504 0.0166 0.3873 1.0
H H3 4 0.3575 0.7330 0.4453 1.0
H H4 4 0.4002 0.0665 0.2468 1.0
C C5 4 0.2034 0.2144 0.7859 1.0
C C6 4 0.2305 0.6302 0.9317 1.0
C C7 4 0.2428 0.5299 0.8711 1.0
C C8 4 0.3067 0.0425 0.8221 1.0
C C9 4 0.3663 0.7000 0.9062 1.0
C C10 4 0.3921 0.5003 0.7874 1.0
C C11 4 0.4683 0.0690 0.7374 1.0
C C12 4 0.4869 0.1689 0.6770 1.0
N N13 4 0.1826 0.1171 0.8501 1.0
O O14 4 0.0937 0.2179 0.3037 1.0
O O15 4 0.2780 0.5475 0.3683 1.0
O O16 4 0.3509 0.2392 0.6984 1.0
]
|
[0.202,0.697,0.566,0.575,0.727,0.476,0.408,0.639,0.437,0.248,0.786,0.31,0.194,0.369,0.852,0.698,0.57,0.73,0.345,0.43,1.0,0.369,0.308,0.287,0.26,0.209,0.189,0.177,0.175,0.171,0.161,0.157,0.156,0.153,0.15,0.145,0.145,0.138,0.136,0.134]
|
COD
|
2207626
|
C16H14N4O4
|
data_[H28C32N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4255]
_cell_length_b [15.4970]
_cell_length_c [7.0806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8(NO)2]
_chemical_formula_sum '[H28 C32 N8 O8]'
_cell_volume [772.0102]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0878 0.0170 0.2055 1.0
H H1 4 0.1124 0.0270 0.8827 1.0
H H2 4 0.1164 0.7305 0.1918 1.0
H H3 4 0.2295 0.2034 0.0943 1.0
H H4 4 0.2533 0.5962 0.2274 1.0
H H5 4 0.3104 0.5698 0.8340 1.0
H H6 4 0.4210 0.0819 0.1655 1.0
C C7 4 0.0113 0.5202 0.6000 1.0
C C8 4 0.2481 0.7258 0.2333 1.0
C C9 4 0.2578 0.6150 0.7476 1.0
C C10 4 0.3300 0.6451 0.2556 1.0
C C11 4 0.3579 0.6993 0.7714 1.0
C C12 4 0.3612 0.2088 0.1388 1.0
C C13 4 0.4457 0.2107 0.6642 1.0
C C14 4 0.4756 0.1365 0.1805 1.0
N N15 4 0.1031 0.6045 0.6119 1.0
N N16 4 0.3186 0.1356 0.6251 1.0
O O17 4 0.1547 0.1449 0.5299 1.0
O O18 4 0.3804 0.0662 0.6914 1.0
]
|
[0.194,0.21,0.127,0.29,0.577,0.994,0.189,0.359,0.147,0.364,0.859,0.306,0.384,0.467,0.288,0.281,0.702,0.766,0.443,0.343,1.0,0.713,0.414,0.242,0.206,0.204,0.178,0.166,0.157,0.156,0.156,0.146,0.132,0.125,0.12,0.108,0.106,0.097,0.09,0.09]
|
COD
|
2105852
|
C5H11NO2
|
data_[H44C20N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.5652]
_cell_length_b [6.8755]
_cell_length_c [6.1405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H11C5NO2]
_chemical_formula_sum '[H44 C20 N4 O8]'
_cell_volume [614.9283]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0319 0.0740 0.8120 1.0
H H1 8 0.1034 0.1340 0.3920 1.0
H H2 8 0.1192 0.5390 0.7260 1.0
H H3 8 0.1244 0.0740 0.9520 1.0
H H4 8 0.2416 0.1330 0.5660 1.0
H H5 4 0.0170 0.2500 0.4920 1.0
C C6 8 0.0972 0.0716 0.8068 1.0
C C7 4 0.0824 0.2500 0.4675 1.0
C C8 4 0.2066 0.7500 0.3504 1.0
C C9 4 0.2301 0.2500 0.6510 1.0
N N10 4 0.1275 0.2500 0.6872 1.0
O O11 4 0.1242 0.7500 0.2973 1.0
O O12 4 0.2397 0.7500 0.5368 1.0
]
|
[0.158,0.437,0.592,0.686,0.511,0.669,0.688,0.323,0.338,0.939,0.677,0.692,0.519,0.442,0.33,0.354,0.174,0.761,0.533,0.135,1.0,0.445,0.432,0.375,0.312,0.251,0.244,0.24,0.226,0.185,0.183,0.162,0.158,0.15,0.138,0.128,0.123,0.122,0.12,0.111]
|
COD
|
2018370
|
FeLiO8W2
|
data_[Li4Fe4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2884]
_cell_length_b [11.4181]
_cell_length_c [4.9018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFe(WO4)2]
_chemical_formula_sum '[Li4 Fe4 W8 O32]'
_cell_volume [519.8365]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1572 0.7500 1.0
Fe Fe1 4 0.0000 0.3348 0.2500 1.0
W W2 8 0.2474 0.0914 0.2461 1.0
O O3 8 0.1195 0.3178 0.5890 1.0
O O4 8 0.1226 0.1942 0.1080 1.0
O O5 8 0.1367 0.4409 0.0758 1.0
O O6 8 0.1449 0.0483 0.5542 1.0
]
|
[0.922,0.53,0.536,0.927,0.274,0.495,0.699,0.795,0.332,0.407,0.707,0.758,0.563,0.866,0.563,0.715,0.611,0.69,0.887,0.955,1.0,0.989,0.977,0.919,0.885,0.831,0.787,0.741,0.676,0.675,0.634,0.619,0.585,0.55,0.508,0.503,0.468,0.454,0.448,0.444]
|
COD
|
2219763
|
C16H12O2
|
data_[H48C64O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.5783]
_cell_length_b [8.0295]
_cell_length_c [20.9720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H6C8O]
_chemical_formula_sum '[H48 C64 O8]'
_cell_volume [1276.1454]
_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 8 0.0508 0.5202 0.4186 1.0
H H1 8 0.0584 0.7335 0.7545 1.0
H H2 8 0.1287 0.1971 0.9813 1.0
H H3 8 0.1365 0.5528 0.1541 1.0
H H4 8 0.1699 0.1687 0.5881 1.0
H H5 8 0.2238 0.0521 0.8877 1.0
C C6 8 0.0002 0.7010 0.0925 1.0
C C7 8 0.0457 0.0727 0.5101 1.0
C C8 8 0.0679 0.2085 0.4680 1.0
C C9 8 0.0700 0.6886 0.2871 1.0
C C10 8 0.0845 0.5912 0.3277 1.0
C C11 8 0.0906 0.5572 0.1130 1.0
C C12 8 0.1005 0.0269 0.8800 1.0
C C13 8 0.1112 0.0745 0.5734 1.0
O O14 8 0.0079 0.1747 0.8630 1.0
]
|
[0.261,0.188,0.228,0.293,0.304,0.094,0.202,0.559,0.322,0.336,0.26,0.38,0.426,0.594,0.229,0.627,0.421,0.311,0.185,0.625,1.0,0.248,0.222,0.19,0.128,0.127,0.123,0.123,0.116,0.105,0.08,0.076,0.073,0.053,0.049,0.048,0.047,0.046,0.046,0.045]
|
COD
|
2010708
|
C8H10O3
|
data_[H40C32O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
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 [6.3714]
_cell_length_b [10.5600]
_cell_length_c [11.6100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C8O3]
_chemical_formula_sum '[H40 C32 O12]'
_cell_volume [772.3283]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0245 0.1902 0.5310 1.0
H H1 4 0.0658 0.5831 0.6524 1.0
H H2 4 0.0668 0.1879 0.1096 1.0
H H3 4 0.1591 0.0469 0.3411 1.0
H H4 4 0.1622 0.0697 0.6828 1.0
H H5 4 0.1993 0.1914 0.7623 1.0
H H6 4 0.2999 0.5765 0.9902 1.0
H H7 4 0.3369 0.0006 0.9900 0.32
H H8 4 0.3510 0.0132 0.2749 1.0
H H9 4 0.3976 0.0908 0.0111 0.68
H H10 4 0.4892 0.6124 0.9229 1.0
C C11 4 0.0021 0.2288 0.6040 1.0
C C12 4 0.0955 0.1449 0.7088 1.0
C C13 4 0.0973 0.6102 0.7339 1.0
C C14 4 0.2210 0.7317 0.7546 1.0
C C15 4 0.2352 0.7373 0.8876 1.0
C C16 4 0.2403 0.5219 0.8142 1.0
C C17 4 0.3359 0.6079 0.9172 1.0
C C18 4 0.3496 0.6497 0.4409 1.0
O O19 4 0.2533 0.5516 0.4572 1.0
O O20 4 0.2895 0.6961 0.1905 1.0
O O21 4 0.4479 0.1595 0.0337 1.0
]
|
[0.214,0.182,0.195,0.359,0.358,0.378,0.275,0.328,0.315,0.186,0.484,0.456,0.488,0.336,0.403,0.251,0.267,0.548,0.428,0.32,1.0,0.671,0.384,0.32,0.302,0.276,0.276,0.22,0.213,0.176,0.164,0.162,0.159,0.139,0.135,0.128,0.118,0.115,0.113,0.105]
|
COD
|
2022594
|
CuNa2NiO8P2
|
data_[Na4Cu2Ni2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1300]
_cell_length_b [8.6729]
_cell_length_c [8.0321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CuNi(PO4)2]
_chemical_formula_sum '[Na4 Cu2 Ni2 P4 O16]'
_cell_volume [302.3112]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1724 0.6469 0.7118 1.0
Cu Cu1 2 0.5000 0.0000 0.0000 1.0
Ni Ni2 2 0.0000 0.0000 0.5000 1.0
P P3 4 0.3327 0.1823 0.2824 1.0
O O4 4 0.0774 0.1204 0.3072 1.0
O O5 4 0.2816 0.1124 0.0914 1.0
O O6 4 0.3111 0.1372 0.7595 1.0
O O7 4 0.3415 0.6479 0.0458 1.0
]
|
[0.509,0.462,0.372,0.323,0.618,0.952,0.577,0.868,0.648,0.391,0.731,0.52,0.828,0.686,0.823,0.67,0.982,0.345,0.991,0.618,1.0,0.672,0.67,0.666,0.598,0.573,0.571,0.552,0.551,0.549,0.42,0.403,0.393,0.393,0.374,0.336,0.336,0.332,0.314,0.303]
|
COD
|
2205482
|
C7H7NO2S
|
data_[H28C28S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9834]
_cell_length_b [25.3730]
_cell_length_c [7.4650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7SNO2]
_chemical_formula_sum '[H28 C28 S4 N4 O8]'
_cell_volume [739.6603]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0283 0.6733 0.2374 1.0
H H1 4 0.1860 0.0130 0.1560 1.0
H H2 4 0.3102 0.5946 0.2865 1.0
H H3 4 0.3120 0.5401 0.0362 1.0
H H4 4 0.3289 0.7374 0.5778 1.0
H H5 4 0.3325 0.2441 0.7761 1.0
H H6 4 0.3469 0.7174 0.7782 1.0
C C7 4 0.0112 0.5503 0.6946 1.0
C C8 4 0.0170 0.5866 0.8491 1.0
C C9 4 0.0258 0.6511 0.1380 1.0
C C10 4 0.1507 0.1358 0.6674 1.0
C C11 4 0.1943 0.5719 0.0213 1.0
C C12 4 0.1972 0.6042 0.1699 1.0
C C13 4 0.4736 0.7217 0.6823 1.0
S S14 4 0.3813 0.1584 0.8795 1.0
N N15 4 0.1442 0.1674 0.5244 1.0
O O16 4 0.1700 0.0574 0.9572 1.0
O O17 4 0.2128 0.5097 0.7312 1.0
]
|
[0.44,0.565,0.155,0.332,0.273,0.409,0.717,0.693,0.553,0.523,0.752,0.32,0.578,0.253,0.949,0.815,0.411,0.577,0.298,0.265,1.0,0.569,0.39,0.315,0.298,0.235,0.217,0.208,0.195,0.191,0.188,0.182,0.178,0.172,0.167,0.16,0.157,0.155,0.131,0.129]
|
COD
|
2006468
|
KO5PTi
|
data_[K8Ti8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.7982]
_cell_length_b [6.3937]
_cell_length_c [10.5853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KTiPO5]
_chemical_formula_sum '[K8 Ti8 P8 O40]'
_cell_volume [866.1724]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
[
K+ 1.0
Ti4+ 4.0
P5+ 5.0
O2- -2.0
]
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
[
K+ K0 4 0.1055 0.6999 0.0636 1.0
K+ K1 4 0.1232 0.2798 0.8090 1.0
Ti4+ Ti2 4 0.1269 0.9999 0.5000 1.0
Ti4+ Ti3 4 0.2464 0.2695 0.2512 1.0
P5+ P4 4 0.0021 0.8364 0.7600 1.0
P5+ P5 4 0.1810 0.5020 0.5124 1.0
O2- O6 4 0.0095 0.0346 0.3831 1.0
O2- O7 4 0.0142 0.9873 0.6499 1.0
O2- O8 4 0.0935 0.3069 0.2407 1.0
O2- O9 4 0.0999 0.6990 0.7790 1.0
O2- O10 4 0.1117 0.6918 0.4872 1.0
O2- O11 4 0.1123 0.3107 0.5407 1.0
O2- O12 4 0.2238 0.0413 0.3896 1.0
O2- O13 4 0.2248 0.9673 0.6431 1.0
O2- O14 4 0.2467 0.9610 0.8991 1.0
O2- O15 4 0.2470 0.0385 0.1278 1.0
]
|
[0.376,0.242,0.31,0.389,0.724,0.249,0.662,0.363,0.96,0.754,0.563,0.64,0.654,0.645,0.885,0.509,0.372,0.321,0.823,0.366,1.0,0.928,0.866,0.855,0.833,0.832,0.828,0.827,0.783,0.771,0.77,0.749,0.748,0.743,0.694,0.689,0.655,0.613,0.601,0.592]
|
COD
|
2014546
|
C9H8N2O2
|
data_[H64C72N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.9100]
_cell_length_b [5.1093]
_cell_length_c [17.0632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C9(NO)2]
_chemical_formula_sum '[H64 C72 N16 O16]'
_cell_volume [1648.3962]
_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 8 0.0477 0.0794 0.9215 1.0
H H1 8 0.0507 0.2494 0.0588 1.0
H H2 8 0.0560 0.2947 0.8021 1.0
H H3 8 0.0857 0.2659 0.1448 1.0
H H4 8 0.1400 0.1668 0.7110 1.0
H H5 8 0.2088 0.3982 0.3600 1.0
H H6 8 0.2104 0.4894 0.9779 1.0
H H7 8 0.2167 0.1796 0.2408 1.0
C C8 8 0.0822 0.0258 0.8848 1.0
C C9 8 0.0859 0.3440 0.0917 1.0
C C10 8 0.0871 0.1536 0.8139 1.0
C C11 8 0.1203 0.3187 0.4789 1.0
C C12 8 0.1275 0.1821 0.4029 1.0
C C13 8 0.1369 0.0784 0.7598 1.0
C C14 8 0.1576 0.3149 0.0573 1.0
C C15 8 0.1776 0.2572 0.3485 1.0
C C16 8 0.1822 0.1274 0.2776 1.0
N N17 8 0.0669 0.2602 0.5213 1.0
N N18 8 0.1716 0.4996 0.0023 1.0
O O19 8 0.0669 0.3864 0.5962 1.0
O O20 8 0.1991 0.1400 0.0752 1.0
]
|
[0.674,0.859,0.471,0.689,0.664,0.231,0.709,0.742,0.469,0.471,0.486,0.788,0.349,0.71,0.596,0.306,0.562,0.973,0.729,0.409,1.0,0.993,0.855,0.782,0.525,0.363,0.349,0.209,0.201,0.193,0.15,0.131,0.128,0.116,0.1,0.1,0.092,0.086,0.08,0.078]
|
COD
|
2219997
|
C6H5NS4
|
data_[H20C24S16N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2961]
_cell_length_b [10.8917]
_cell_length_c [16.0310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6S4N]
_chemical_formula_sum '[H20 C24 S16 N4]'
_cell_volume [917.2252]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1748 0.6959 0.0876 1.0
H H1 4 0.2071 0.6358 0.4949 1.0
H H2 4 0.3375 0.6174 0.0321 1.0
H H3 4 0.3713 0.1524 0.7417 1.0
H H4 4 0.3921 0.7148 0.4478 1.0
C C5 4 0.0165 0.1510 0.5246 1.0
C C6 4 0.1519 0.0706 0.2254 1.0
C C7 4 0.2159 0.6842 0.0309 1.0
C C8 4 0.3347 0.7001 0.5020 1.0
C C9 4 0.4470 0.5790 0.6543 1.0
C C10 4 0.4939 0.0956 0.7630 1.0
S S11 4 0.0672 0.6719 0.2573 1.0
S S12 4 0.2160 0.0325 0.1257 1.0
S S13 4 0.3461 0.5073 0.8028 1.0
S S14 4 0.3973 0.1485 0.9241 1.0
N N15 4 0.1988 0.1270 0.5663 1.0
]
|
[0.334,0.274,0.415,0.224,0.397,0.519,0.26,0.279,0.292,0.219,0.558,0.325,0.263,0.306,0.399,0.524,0.702,0.308,0.429,0.412,1.0,0.516,0.492,0.405,0.357,0.346,0.333,0.297,0.295,0.29,0.259,0.245,0.233,0.227,0.217,0.216,0.212,0.211,0.204,0.202]
|
COD
|
2232502
|
C20H16N2O2
|
data_[H32C40N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6598]
_cell_length_b [8.1117]
_cell_length_c [14.5630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C10NO]
_chemical_formula_sum '[H32 C40 N4 O4]'
_cell_volume [805.0788]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0176 0.6538 0.0342 1.0
H H1 4 0.0548 0.6468 0.7698 1.0
H H2 4 0.1645 0.6966 0.4713 1.0
H H3 4 0.2292 0.5771 0.0911 1.0
H H4 4 0.2512 0.0293 0.9039 1.0
H H5 4 0.3414 0.0473 0.2408 1.0
H H6 4 0.3846 0.2013 0.4157 1.0
H H7 4 0.4254 0.2279 0.6721 1.0
C C8 4 0.0047 0.5749 0.8014 1.0
C C9 4 0.0588 0.5181 0.1580 1.0
C C10 4 0.1253 0.6289 0.1013 1.0
C C11 4 0.2167 0.6029 0.5114 1.0
C C12 4 0.2439 0.5966 0.6125 1.0
C C13 4 0.2689 0.0330 0.9714 1.0
C C14 4 0.3230 0.0442 0.1731 1.0
C C15 4 0.3471 0.1748 0.0299 1.0
C C16 4 0.3735 0.1784 0.1320 1.0
C C17 4 0.4036 0.1895 0.4832 1.0
N N18 4 0.4781 0.0547 0.5311 1.0
O O19 4 0.1962 0.7223 0.6602 1.0
]
|
[0.291,0.315,0.464,0.272,0.152,0.286,0.24,0.346,0.621,0.197,0.355,0.599,0.856,0.549,0.573,0.594,0.606,0.416,0.458,0.542,1.0,0.705,0.394,0.384,0.345,0.338,0.317,0.295,0.283,0.239,0.196,0.183,0.162,0.153,0.141,0.138,0.135,0.131,0.13,0.126]
|
COD
|
2222503
|
C8H7NO5
|
data_[H28C32N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6120]
_cell_length_b [11.7160]
_cell_length_c [9.6560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8NO5]
_chemical_formula_sum '[H28 C32 N4 O20]'
_cell_volume [842.8527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0927 0.5676 0.3598 1.0
H H1 4 0.1297 0.6093 0.0217 1.0
H H2 4 0.1423 0.1966 0.3351 1.0
H H3 4 0.2277 0.7260 0.0140 1.0
H H4 4 0.2856 0.6181 0.9384 1.0
H H5 4 0.3477 0.1448 0.5337 1.0
H H6 4 0.4752 0.2178 0.1931 1.0
C C7 4 0.0133 0.1003 0.7457 1.0
C C8 4 0.1459 0.1346 0.8719 1.0
C C9 4 0.1859 0.6576 0.9632 1.0
C C10 4 0.1941 0.2475 0.8989 1.0
C C11 4 0.2231 0.0493 0.9680 1.0
C C12 4 0.3164 0.2212 0.5176 1.0
C C13 4 0.3455 0.0838 0.0890 1.0
C C14 4 0.3920 0.1970 0.1125 1.0
N N15 4 0.4306 0.0019 0.1954 1.0
O O16 4 0.0286 0.5017 0.7831 1.0
O O17 4 0.0566 0.6868 0.8351 1.0
O O18 4 0.1813 0.5607 0.4457 1.0
O O19 4 0.3974 0.5980 0.6803 1.0
O O20 4 0.4677 0.5373 0.2017 1.0
]
|
[0.315,0.238,0.652,0.278,0.269,0.134,0.438,0.489,0.208,0.314,0.315,0.468,0.225,0.388,0.372,0.446,0.365,0.401,0.367,0.437,1.0,0.115,0.113,0.092,0.069,0.064,0.059,0.056,0.055,0.053,0.049,0.041,0.04,0.039,0.038,0.038,0.034,0.031,0.03,0.03]
|
COD
|
2013215
|
C8H5NO6
|
data_[H20C32N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4972]
_cell_length_b [6.9014]
_cell_length_c [15.2733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3597]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8NO6]
_chemical_formula_sum '[H20 C32 N4 O24]'
_cell_volume [806.1743]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0753 0.6013 0.0975 1.0
H H1 4 0.1545 0.6026 0.7993 1.0
H H2 4 0.2656 0.0198 0.1661 1.0
H H3 4 0.3986 0.1910 0.6716 1.0
H H4 4 0.4298 0.1207 0.5338 1.0
C C5 4 0.1145 0.7411 0.0158 1.0
C C6 4 0.1277 0.6635 0.3365 1.0
C C7 4 0.2046 0.5766 0.5208 1.0
C C8 4 0.2187 0.5349 0.4363 1.0
C C9 4 0.2741 0.0505 0.1088 1.0
C C10 4 0.3079 0.1338 0.9459 1.0
C C11 4 0.3554 0.2213 0.1129 1.0
C C12 4 0.3735 0.2365 0.5313 1.0
N N13 4 0.3402 0.1757 0.8644 1.0
O O14 4 0.0192 0.1269 0.2431 1.0
O O15 4 0.0401 0.6359 0.9364 1.0
O O16 4 0.1232 0.7078 0.1038 1.0
O O17 4 0.2200 0.6843 0.8476 1.0
O O18 4 0.2940 0.0542 0.7933 1.0
O O19 4 0.4148 0.1726 0.3727 1.0
]
|
[0.394,0.419,0.208,0.317,0.452,0.726,0.456,0.436,0.33,0.686,0.357,0.59,0.627,0.618,0.619,0.518,0.304,0.502,0.851,0.452,1.0,0.89,0.885,0.823,0.766,0.762,0.748,0.724,0.682,0.676,0.603,0.562,0.54,0.525,0.514,0.499,0.494,0.479,0.46,0.454]
|
COD
|
2231141
|
C18H20B2FeN12
|
data_[Fe4B8H80C72N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [17.0170]
_cell_length_b [17.0170]
_cell_length_c [7.4099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [FeB2H20(C3N2)6]
_chemical_formula_sum '[Fe4 B8 H80 C72 N48]'
_cell_volume [2145.7462]
_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 0.2500 0.2500 0.2500 1.0
B B1 8 0.1313 0.3687 0.0911 1.0
H H2 16 0.0135 0.2817 0.8751 1.0
H H3 16 0.0346 0.1373 0.8553 1.0
H H4 16 0.1089 0.1546 0.4617 1.0
H H5 8 0.0508 0.4492 0.3901 1.0
H H6 8 0.0906 0.4094 0.6991 1.0
H H7 8 0.0912 0.4088 0.0390 1.0
H H8 8 0.1938 0.3062 0.6590 1.0
C C9 16 0.0540 0.2535 0.9290 1.0
C C10 16 0.0652 0.1735 0.9178 1.0
C C11 16 0.1326 0.1584 0.0207 1.0
C C12 8 0.0884 0.4116 0.4190 1.0
C C13 8 0.1100 0.3900 0.5905 1.0
C C14 8 0.1678 0.3322 0.5662 1.0
N N15 16 0.1121 0.2838 0.0320 1.0
N N16 16 0.1607 0.2249 0.0897 1.0
N N17 8 0.1305 0.3695 0.2999 1.0
N N18 8 0.1800 0.3200 0.3905 1.0
]
|
[0.35,0.26,0.375,0.536,0.953,0.366,0.314,0.226,0.598,0.792,0.291,0.428,0.274,0.209,0.437,0.531,0.703,0.472,0.476,0.442,1.0,0.993,0.974,0.972,0.788,0.765,0.666,0.611,0.606,0.548,0.545,0.538,0.538,0.515,0.449,0.448,0.429,0.428,0.406,0.404]
|
COD
|
2312078
|
C10H16N8O4
|
data_[H64C40N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5686]
_cell_length_b [7.1704]
_cell_length_c [13.9658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C5(N2O)2]
_chemical_formula_sum '[H64 C40 N32 O16]'
_cell_volume [1414.2725]
_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 8 0.0170 0.2690 0.3890 1.0
H H1 8 0.0239 0.4350 0.6338 1.0
H H2 8 0.0498 0.2020 0.9761 1.0
H H3 8 0.0704 0.0220 0.8269 1.0
H H4 8 0.0794 0.4460 0.8812 1.0
H H5 8 0.0907 0.3190 0.4907 1.0
H H6 8 0.1081 0.3540 0.0396 1.0
H H7 8 0.1785 0.0020 0.3608 1.0
C C8 8 0.0298 0.3488 0.4476 1.0
C C9 8 0.0477 0.3249 0.9988 1.0
C C10 8 0.1342 0.0206 0.7232 1.0
C C11 8 0.2296 0.0034 0.7047 1.0
C C12 8 0.2363 0.0072 0.6045 1.0
N N13 8 0.0323 0.4556 0.9136 1.0
N N14 8 0.1279 0.0143 0.8167 1.0
N N15 8 0.1951 0.4830 0.7218 1.0
N N16 8 0.2448 0.0086 0.5249 1.0
O O17 8 0.0646 0.0383 0.6520 1.0
O O18 8 0.1140 0.4670 0.7463 1.0
]
|
[0.28,0.677,0.348,0.764,0.575,0.641,0.316,0.96,0.405,0.427,0.454,0.512,0.489,0.328,0.292,0.562,0.888,0.681,0.587,0.748,1.0,0.371,0.275,0.244,0.207,0.201,0.187,0.146,0.129,0.127,0.123,0.112,0.107,0.099,0.094,0.093,0.091,0.084,0.081,0.073]
|
COD
|
2212780
|
Li3P
|
data_[Li6P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2286]
_cell_length_b [4.2286]
_cell_length_c [7.5566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li3P]
_chemical_formula_sum '[Li6 P2]'
_cell_volume [117.0174]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.3333 0.6667 0.5839 1.0
Li Li1 2 0.0000 0.0000 0.2500 1.0
P P2 2 0.3333 0.6667 0.2500 1.0
]
|
[0.475,0.261,0.484,0.838,0.869,0.696,0.3,0.548,0.535,0.876,0.737,0.923,0.27,0.57,0.744,0.766,0.919,0.553,0.896,0.751,1.0,0.842,0.593,0.557,0.5,0.395,0.387,0.383,0.373,0.302,0.287,0.229,0.203,0.192,0.158,0.149,0.131,0.095,0.068,0.066]
|
COD
|
2235029
|
C10H7BrO2
|
data_[H56C80Br8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.4630]
_cell_length_b [21.7213]
_cell_length_c [10.8301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C10BrO2]
_chemical_formula_sum '[H56 C80 Br8 O16]'
_cell_volume [1755.6249]
_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 8 0.0287 0.5715 0.0697 1.0
H H1 8 0.0339 0.6039 0.5045 1.0
H H2 8 0.1294 0.1987 0.4257 1.0
H H3 8 0.1340 0.5105 0.4182 1.0
H H4 8 0.1355 0.6491 0.8370 1.0
H H5 8 0.1564 0.7138 0.9063 1.0
H H6 8 0.1750 0.1686 0.8941 1.0
C C7 8 0.0277 0.5782 0.1564 1.0
C C8 8 0.0313 0.5971 0.4179 1.0
C C9 8 0.0318 0.1413 0.1639 1.0
C C10 8 0.0339 0.1337 0.2922 1.0
C C11 8 0.0865 0.5337 0.2378 1.0
C C12 8 0.0904 0.5424 0.3663 1.0
C C13 8 0.1098 0.1892 0.3411 1.0
C C14 8 0.1482 0.2255 0.2420 1.0
C C15 8 0.2165 0.6837 0.8530 1.0
C C16 8 0.2337 0.2137 0.7330 1.0
Br Br17 8 0.1623 0.0441 0.6764 1.0
O O18 8 0.1000 0.1975 0.1319 1.0
O O19 8 0.2404 0.6893 0.6327 1.0
]
|
[0.265,0.263,0.366,0.56,0.243,0.435,0.304,0.23,0.5,0.55,0.542,0.85,0.28,0.45,0.663,0.493,0.452,0.627,0.369,0.434,1.0,0.61,0.6,0.562,0.431,0.406,0.345,0.33,0.324,0.306,0.304,0.28,0.267,0.243,0.235,0.227,0.222,0.216,0.214,0.211]
|
COD
|
2205178
|
C6H11N2O4P
|
data_[P4H44C24N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [6.1138]
_cell_length_b [7.6933]
_cell_length_c [19.8240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [PH11C6(NO2)2]
_chemical_formula_sum '[P4 H44 C24 N8 O16]'
_cell_volume [932.4277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0000 0.2636 0.7500 1.0
H H1 8 0.0009 0.3255 0.9335 1.0
H H2 8 0.0576 0.0070 0.3751 1.0
H H3 8 0.1122 0.1695 0.5295 1.0
H H4 8 0.1376 0.1607 0.9531 1.0
H H5 8 0.2321 0.1514 0.8217 1.0
H H6 4 0.0000 0.4580 0.7500 1.0
C C7 8 0.0026 0.2013 0.5619 1.0
C C8 8 0.0565 0.1199 0.6293 1.0
C C9 8 0.2234 0.3184 0.1556 1.0
N N10 8 0.0942 0.1706 0.8174 1.0
O O11 8 0.0527 0.3415 0.1265 1.0
O O12 8 0.2388 0.2392 0.2140 1.0
]
|
[0.417,0.099,0.42,0.43,0.417,0.491,0.412,0.445,0.89,0.922,0.804,0.34,0.782,0.52,0.763,0.445,0.782,0.328,0.591,0.86,1.0,0.463,0.349,0.235,0.21,0.18,0.179,0.17,0.149,0.148,0.096,0.093,0.087,0.085,0.084,0.081,0.079,0.078,0.072,0.069]
|
COD
|
4320488
|
NNi3
|
data_[Ni6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [4.6264]
_cell_length_b [4.6264]
_cell_length_c [4.3100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Ni3N]
_chemical_formula_sum '[Ni6 N2]'
_cell_volume [79.8902]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 6 0.0000 0.3281 0.0000 1.0
N N1 2 0.0000 0.0000 0.2500 0.0291
N N2 2 0.3333 0.6667 0.2500 0.9709
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2100303
|
C7H3D2NO4
|
data_[H25.28C28N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7196]
_cell_length_b [11.1396]
_cell_length_c [6.4540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H25.28C28N4O16]
_chemical_formula_sum '[H25.28 C28 N4 O16]'
_cell_volume [661.6900]
_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
[
H H0 4 0.0053 0.0442 0.2920 0.2
H H1 4 0.1203 0.2315 0.3076 0.88
H H2 4 0.3111 0.6779 0.2683 0.88
H H3 4 0.3653 0.2449 0.2927 0.2
H H4 4 0.3747 0.6404 0.7063 1.0
C C5 4 0.0939 0.6808 0.7313 1.0
C C6 4 0.1147 0.0406 0.2813 1.0
C C7 4 0.1797 0.5659 0.7497 1.0
C C8 4 0.3182 0.1538 0.2816 1.0
C C9 4 0.3194 0.5603 0.7325 1.0
C C10 4 0.3897 0.0505 0.2493 1.0
C C11 4 0.4596 0.5565 0.2650 1.0
N N12 4 0.1843 0.1459 0.2979 1.0
O O13 4 0.0406 0.1646 0.8028 1.0
O O14 4 0.1546 0.7186 0.2488 1.0
O O15 4 0.3876 0.0329 0.7657 1.0
O O16 4 0.4165 0.6686 0.2726 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
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