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
|
3500131
|
C12H8N2O4S
|
data_[H32C48S4N8O16]
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 [7.3431]
_cell_length_b [14.0371]
_cell_length_c [11.8160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C12S(NO2)2]
_chemical_formula_sum '[H32 C48 S4 N8 O16]'
_cell_volume [1183.9289]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1080 0.2720 0.6574 1.0
H H1 8 0.1240 0.4418 0.3920 1.0
H H2 8 0.1630 0.0382 0.9880 1.0
H H3 8 0.1870 0.1285 0.2190 1.0
C C4 8 0.0920 0.3506 0.5122 1.0
C C5 8 0.1484 0.3276 0.6284 1.0
C C6 8 0.1555 0.0336 0.3420 1.0
C C7 8 0.1600 0.4297 0.4667 1.0
C C8 8 0.2123 0.0129 0.4595 1.0
C C9 8 0.2274 0.1137 0.2985 1.0
S S10 4 0.0000 0.0452 0.7500 1.0
N N11 8 0.0446 0.2893 0.0642 1.0
O O12 8 0.0745 0.2104 0.0285 1.0
O O13 8 0.1240 0.3195 0.1593 1.0
]
|
[0.569,0.324,0.381,0.535,0.384,0.362,0.462,0.718,0.331,0.691,0.459,0.82,0.562,0.759,0.171,0.311,0.63,0.406,0.346,0.388,1.0,0.543,0.464,0.428,0.405,0.239,0.191,0.186,0.152,0.15,0.148,0.145,0.145,0.142,0.14,0.138,0.126,0.122,0.12,0.118]
|
COD
|
2232001
|
C8H7N3O
|
data_[H28C32N12O4]
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 [4.7211]
_cell_length_b [11.4263]
_cell_length_c [13.3693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C8N3O]
_chemical_formula_sum '[H28 C32 N12 O4]'
_cell_volume [721.2029]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.7690 0.0712 1.0
H H1 4 0.0280 0.4400 0.0534 1.0
H H2 4 0.0575 0.3840 0.6677 1.0
H H3 4 0.0640 0.3010 0.0413 1.0
H H4 4 0.0651 0.0794 0.8361 1.0
H H5 4 0.1159 0.6837 0.2833 1.0
H H6 4 0.1430 0.7117 0.7723 1.0
C C7 4 0.0392 0.5267 0.3473 1.0
C C8 4 0.0685 0.5535 0.7100 1.0
C C9 4 0.1139 0.4081 0.3424 1.0
C C10 4 0.1409 0.4358 0.7125 1.0
C C11 4 0.1635 0.6048 0.2813 1.0
C C12 4 0.1729 0.0370 0.0743 1.0
C C13 4 0.1910 0.6328 0.7745 1.0
C C14 4 0.2191 0.9171 0.0344 1.0
N N15 4 0.0172 0.8713 0.4716 1.0
N N16 4 0.0423 0.8456 0.0860 1.0
N N17 4 0.2067 0.8668 0.5446 1.0
O O18 4 0.1159 0.1115 0.4669 1.0
]
|
[0.348,0.27,0.306,0.172,0.318,0.296,0.17,0.364,0.462,0.513,0.573,0.638,0.581,0.379,0.31,0.672,0.658,0.514,0.408,0.367,1.0,1.0,0.657,0.637,0.586,0.389,0.326,0.242,0.23,0.193,0.155,0.144,0.141,0.139,0.126,0.116,0.105,0.1,0.091,0.088]
|
COD
|
2215062
|
C4H2N4S6Zn
|
data_[Zn4H8C16S24N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [Pbcn]
_cell_length_a [12.9830]
_cell_length_b [11.4480]
_cell_length_c [7.6035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [ZnH2C4(S3N2)2]
_chemical_formula_sum '[Zn4 H8 C16 S24 N16]'
_cell_volume [1130.1035]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.3365 0.7500 1.0
H H1 8 0.1565 0.3458 0.1090 1.0
C C2 8 0.0993 0.1906 0.0721 1.0
C C3 8 0.2384 0.3782 0.6961 1.0
S S4 8 0.0225 0.2133 0.5048 1.0
S S5 8 0.1402 0.4624 0.7819 1.0
S S6 8 0.1494 0.0553 0.1188 1.0
N N7 8 0.1683 0.2697 0.1150 1.0
N N8 8 0.2394 0.2650 0.6854 1.0
]
|
[0.562,0.188,0.832,0.501,0.652,0.404,0.199,0.648,0.217,0.622,0.277,0.313,0.328,0.314,0.754,0.411,0.151,0.64,0.484,0.729,1.0,0.894,0.698,0.545,0.479,0.412,0.406,0.377,0.353,0.348,0.286,0.286,0.252,0.235,0.234,0.228,0.226,0.223,0.217,0.212]
|
COD
|
2223728
|
C8H7N5O
|
data_[H28C32N20O4]
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 [8.6906]
_cell_length_b [5.2854]
_cell_length_c [19.7844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8N5O]
_chemical_formula_sum '[H28 C32 N20 O4]'
_cell_volume [821.2261]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0234 0.0714 0.1445 1.0
H H1 4 0.0609 0.7083 0.7411 1.0
H H2 4 0.1209 0.5130 0.9630 1.0
H H3 4 0.2730 0.0104 0.7740 1.0
H H4 4 0.3867 0.5181 0.5461 1.0
H H5 4 0.4006 0.0229 0.3621 1.0
H H6 4 0.4376 0.0284 0.7095 1.0
C C7 4 0.1082 0.5512 0.6590 1.0
C C8 4 0.1302 0.7178 0.7161 1.0
C C9 4 0.1948 0.1123 0.0630 1.0
C C10 4 0.2150 0.5707 0.6239 1.0
C C11 4 0.2551 0.6035 0.2355 1.0
C C12 4 0.3022 0.2395 0.4767 1.0
C C13 4 0.3512 0.0599 0.3944 1.0
C C14 4 0.3541 0.5958 0.1967 1.0
N N15 4 0.1976 0.0445 0.4504 1.0
N N16 4 0.2272 0.5771 0.8959 1.0
N N17 4 0.3072 0.0977 0.0327 1.0
N N18 4 0.3375 0.7443 0.6419 1.0
N N19 4 0.4040 0.2405 0.9425 1.0
O O20 4 0.0805 0.2298 0.5425 1.0
]
|
[0.313,0.275,0.393,0.356,0.11,0.335,0.832,0.647,0.452,0.245,0.25,0.226,0.691,0.44,0.603,0.501,0.592,0.604,0.159,0.25,1.0,0.872,0.669,0.259,0.234,0.221,0.206,0.198,0.178,0.171,0.167,0.164,0.158,0.119,0.108,0.107,0.106,0.105,0.102,0.096]
|
COD
|
2011547
|
C9H12O
|
data_[H48C36O4]
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 [11.5750]
_cell_length_b [4.3655]
_cell_length_c [15.6470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C9O]
_chemical_formula_sum '[H48 C36 O4]'
_cell_volume [783.0735]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0070 0.6950 0.0806 1.0
H H1 4 0.0380 0.7310 0.7390 1.0
H H2 4 0.0713 0.5100 0.6142 1.0
H H3 4 0.1030 0.6660 0.5292 1.0
H H4 4 0.1820 0.1070 0.3639 1.0
H H5 4 0.2267 0.0790 0.8920 1.0
H H6 4 0.2719 0.5510 0.0373 1.0
H H7 4 0.3170 0.1580 0.3862 1.0
H H8 4 0.4033 0.1080 0.2559 1.0
H H9 4 0.4310 0.0260 0.0629 1.0
H H10 4 0.4820 0.1580 0.5603 1.0
H H11 4 0.4820 0.6510 0.3619 1.0
C C12 4 0.0818 0.7035 0.5854 1.0
C C13 4 0.1681 0.5183 0.2206 1.0
C C14 4 0.1741 0.6022 0.1353 1.0
C C15 4 0.2447 0.2474 0.3592 1.0
C C16 4 0.2528 0.1652 0.7671 1.0
C C17 4 0.2681 0.0049 0.5978 1.0
C C18 4 0.3444 0.2334 0.2261 1.0
C C19 4 0.3538 0.1896 0.6411 1.0
C C20 4 0.4524 0.1889 0.0975 1.0
O O21 4 0.0755 0.6055 0.2627 1.0
]
|
[0.386,0.474,0.253,0.521,0.754,0.253,0.49,0.724,0.514,0.242,0.343,0.459,0.751,0.717,0.733,0.627,0.583,0.724,0.478,0.776,1.0,0.889,0.609,0.593,0.561,0.553,0.51,0.447,0.442,0.407,0.392,0.39,0.37,0.299,0.242,0.222,0.216,0.214,0.211,0.205]
|
COD
|
2107527
|
O3PbTi
|
data_[Ti1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.9474]
_cell_length_b [3.9474]
_cell_length_c [4.0263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TiPbO3]
_chemical_formula_sum '[Ti1 Pb1 O3]'
_cell_volume [62.7377]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.5000 0.5000 0.5230 1.0
Pb Pb1 1 0.0000 0.0000 0.0000 1.0
O O2 2 0.0000 0.5000 0.5670 1.0
O O3 1 0.5000 0.5000 0.0660 1.0
]
|
[0.632,0.736,0.626,0.744,0.632,0.736,0.626,0.829,0.938,0.845,0.829,0.845,0.938,0.847,0.894,0.778,0.894,0.879,0.796,0.788,1.0,0.964,0.942,0.928,0.923,0.863,0.815,0.784,0.763,0.728,0.721,0.702,0.696,0.677,0.562,0.546,0.507,0.505,0.479,0.466]
|
COD
|
2210263
|
C5H6CuN2O6
|
data_[Cu2H12C10N4O12]
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 [P-1]
_cell_length_a [6.8178]
_cell_length_b [7.4015]
_cell_length_c [8.5079]
_cell_angle_alpha [104.7750]
_cell_angle_beta [90.7330]
_cell_angle_gamma [111.4970]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH6C5(NO3)2]
_chemical_formula_sum '[Cu2 H12 C10 N4 O12]'
_cell_volume [383.5488]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.2037 0.2154 0.5557 1.0
H H1 2 0.0158 0.7638 0.0755 1.0
H H2 2 0.1420 0.8590 0.5830 1.0
H H3 2 0.1740 0.5720 0.6570 1.0
H H4 2 0.1750 0.8400 0.4200 1.0
H H5 2 0.3090 0.5760 0.5360 1.0
H H6 2 0.4764 0.7637 0.9151 1.0
C C7 2 0.1269 0.2246 0.2182 1.0
C C8 2 0.2191 0.2345 0.0613 1.0
C C9 2 0.4122 0.2444 0.8569 1.0
C C10 2 0.4144 0.2379 0.0194 1.0
C C11 2 0.4264 0.7423 0.2605 1.0
N N12 2 0.1108 0.2372 0.9279 1.0
N N13 2 0.2265 0.2417 0.8024 1.0
O O14 2 0.0515 0.7644 0.7681 1.0
O O15 2 0.1234 0.8944 0.4993 1.0
O O16 2 0.2399 0.1995 0.3215 1.0
O O17 2 0.2415 0.5106 0.5986 1.0
O O18 2 0.2516 0.7431 0.2215 1.0
O O19 2 0.4840 0.7326 0.3999 1.0
]
|
[0.299,0.17,0.419,0.381,0.472,0.463,0.5,0.617,0.354,0.513,0.468,0.478,0.519,0.576,0.436,0.315,0.276,0.543,0.713,0.351,1.0,0.485,0.43,0.427,0.427,0.401,0.388,0.322,0.275,0.274,0.239,0.23,0.218,0.216,0.208,0.204,0.195,0.194,0.191,0.191]
|
COD
|
2105099
|
C3H7NO3
|
data_[H28C12N4O12]
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 [4.8098]
_cell_length_b [8.8377]
_cell_length_c [10.1346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C3NO3]
_chemical_formula_sum '[H28 C12 N4 O12]'
_cell_volume [414.6730]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1016 0.6064 0.1603 1.0
H H1 4 0.1903 0.7003 0.0611 1.0
H H2 4 0.1914 0.5641 0.4062 1.0
H H3 4 0.3802 0.2436 0.5510 1.0
H H4 4 0.3805 0.5818 0.1340 1.0
H H5 4 0.3935 0.0981 0.1223 1.0
H H6 4 0.4507 0.1927 0.7733 1.0
C C7 4 0.1664 0.6151 0.7562 1.0
C C8 4 0.3847 0.7400 0.7502 1.0
C C9 4 0.4935 0.6865 0.3868 1.0
N N10 4 0.2510 0.6513 0.1405 1.0
O O11 4 0.0720 0.1196 0.8321 1.0
O O12 4 0.2459 0.5171 0.8474 1.0
O O13 4 0.2662 0.6420 0.4437 1.0
]
|
[0.473,0.338,0.399,0.471,0.352,0.432,0.307,0.55,0.453,0.344,0.31,0.572,0.505,0.429,0.476,0.425,0.982,0.963,0.909,0.465,1.0,0.717,0.71,0.658,0.594,0.528,0.525,0.461,0.458,0.404,0.404,0.369,0.342,0.306,0.251,0.239,0.228,0.214,0.211,0.203]
|
COD
|
2101894
|
C14H14N2
|
data_[H56C56N8]
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 [Pbca]
_cell_length_a [7.3660]
_cell_length_b [13.8240]
_cell_length_c [11.7310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C7N]
_chemical_formula_sum '[H56 C56 N8]'
_cell_volume [1194.5394]
_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 0.0400 0.6080 0.4950 1.0
H H1 8 0.0550 0.7210 0.9560 1.0
H H2 8 0.0880 0.5800 0.6120 1.0
H H3 8 0.0890 0.0720 0.9180 1.0
H H4 8 0.1290 0.0262 0.3050 1.0
H H5 8 0.1490 0.1788 0.7380 1.0
H H6 8 0.2040 0.1588 0.1810 1.0
C C7 8 0.0010 0.1113 0.9312 1.0
C C8 8 0.0014 0.2097 0.4676 1.0
C C9 8 0.0371 0.1148 0.4348 1.0
C C10 8 0.0393 0.2133 0.8957 1.0
C C11 8 0.1135 0.0954 0.3286 1.0
C C12 8 0.1152 0.2338 0.7903 1.0
C C13 8 0.1512 0.1721 0.2571 1.0
N N14 8 0.0106 0.5423 0.9829 1.0
]
|
[0.142,0.22,0.333,0.195,0.226,0.338,0.258,0.273,0.268,0.759,0.318,0.168,0.182,0.173,0.426,0.714,0.864,0.281,0.454,0.213,1.0,0.776,0.696,0.649,0.533,0.331,0.301,0.278,0.246,0.244,0.229,0.216,0.215,0.209,0.207,0.2,0.182,0.172,0.157,0.151]
|
COD
|
2104962
|
C18H8Br4O2S8
|
data_[H16C36S16Br8O4]
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
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2781]
_cell_length_b [11.5982]
_cell_length_c [12.1785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8307]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C9S4Br2O]
_chemical_formula_sum '[H16 C36 S16 Br8 O4]'
_cell_volume [1233.4389]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1980 0.5362 0.0141 1.0
H H1 4 0.2176 0.0046 0.3357 1.0
H H2 4 0.4462 0.5928 0.0583 1.0
H H3 4 0.4728 0.6334 0.8840 1.0
C C4 4 0.1150 0.1577 0.7639 1.0
C C5 4 0.1225 0.5619 0.9299 1.0
C C6 4 0.1343 0.5388 0.8270 1.0
C C7 4 0.2441 0.2199 0.8411 1.0
C C8 4 0.3679 0.5652 0.4081 1.0
C C9 4 0.4002 0.5578 0.5314 1.0
C C10 4 0.4608 0.1665 0.5334 1.0
C C11 4 0.4630 0.5056 0.3658 1.0
C C12 4 0.4747 0.1421 0.4322 1.0
S S13 4 0.0096 0.0919 0.8231 1.0
S S14 4 0.0358 0.1407 0.5967 1.0
S S15 4 0.3150 0.2379 0.0064 1.0
S S16 4 0.3436 0.2034 0.2828 1.0
Br Br17 4 0.2042 0.6527 0.2805 1.0
Br Br18 4 0.2813 0.6310 0.5867 1.0
O O19 4 0.4289 0.5068 0.2528 1.0
]
|
[0.301,0.444,0.307,0.32,0.884,0.591,0.282,0.547,0.249,0.841,0.772,0.459,0.635,0.59,0.635,0.385,0.347,0.777,0.276,0.608,1.0,0.655,0.605,0.564,0.546,0.537,0.458,0.433,0.424,0.371,0.37,0.353,0.345,0.337,0.337,0.335,0.316,0.313,0.312,0.307]
|
COD
|
2200587
|
Mo4O15Tb2
|
data_[Tb4Mo8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8666]
_cell_length_b [9.6596]
_cell_length_c [10.5866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tb2Mo4O15]
_chemical_formula_sum '[Tb4 Mo8 O30]'
_cell_volume [675.5740]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.2135 0.5235 0.7774 1.0
Mo Mo1 4 0.0826 0.2436 0.5118 1.0
Mo Mo2 4 0.3784 0.5948 0.3445 1.0
O O3 4 0.0193 0.6280 0.8965 1.0
O O4 4 0.1158 0.6695 0.5992 1.0
O O5 4 0.1231 0.5577 0.3182 1.0
O O6 4 0.2217 0.1534 0.4208 1.0
O O7 4 0.2437 0.1348 0.1171 1.0
O O8 4 0.3890 0.7267 0.8544 1.0
O O9 4 0.4429 0.5280 0.2078 1.0
O O10 2 0.5000 0.0000 0.0000 1.0
]
|
[0.31,0.654,0.58,0.294,0.343,0.618,0.588,0.504,0.561,0.616,0.307,0.569,0.223,0.886,0.982,0.918,0.379,0.365,0.719,0.619,1.0,0.659,0.649,0.617,0.546,0.519,0.493,0.491,0.484,0.457,0.431,0.416,0.41,0.396,0.39,0.387,0.387,0.36,0.34,0.339]
|
COD
|
2108772
|
C5H12O5
|
data_[H48C20O20]
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_12_12_1]
_cell_length_a [8.2993]
_cell_length_b [8.9693]
_cell_length_c [8.9697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12(CO)5]
_chemical_formula_sum '[H48 C20 O20]'
_cell_volume [667.6947]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0150 0.8878 0.0569 1.0
H H1 4 0.0170 0.5988 0.7490 1.0
H H2 4 0.0234 0.6524 0.5825 1.0
H H3 4 0.0234 0.7308 0.3311 1.0
H H4 4 0.0604 0.2285 0.4250 1.0
H H5 4 0.1127 0.3358 0.8612 1.0
H H6 4 0.1476 0.9188 0.4013 1.0
H H7 4 0.1720 0.5208 0.0415 1.0
H H8 4 0.1986 0.4567 0.2593 1.0
H H9 4 0.2085 0.7851 0.8127 1.0
H H10 4 0.2356 0.0600 0.1540 1.0
H H11 4 0.2382 0.7408 0.1501 1.0
C C12 4 0.0008 0.8224 0.2753 1.0
C C13 4 0.0242 0.7942 0.1104 1.0
C C14 4 0.0335 0.6849 0.6853 1.0
C C15 4 0.1724 0.3746 0.1913 1.0
C C16 4 0.2018 0.7466 0.7106 1.0
O O17 4 0.0869 0.2936 0.7837 1.0
O O18 4 0.1144 0.9353 0.3168 1.0
O O19 4 0.1778 0.7283 0.0789 1.0
O O20 4 0.1806 0.4297 0.0410 1.0
O O21 4 0.2295 0.8678 0.6082 1.0
]
|
[0.35,0.25,0.22,0.577,0.393,0.393,0.35,0.25,0.419,0.424,0.419,0.597,0.246,0.274,0.274,0.326,0.491,0.491,0.312,0.463,1.0,0.904,0.831,0.797,0.788,0.78,0.775,0.644,0.463,0.458,0.454,0.439,0.42,0.378,0.375,0.369,0.335,0.333,0.33,0.324]
|
COD
|
2200816
|
K2Mo15S19
|
data_[K12Mo90S114]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.3857]
_cell_length_b [9.3857]
_cell_length_c [56.2610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K2Mo15S19]
_chemical_formula_sum '[K12 Mo90 S114]'
_cell_volume [4292.1157]
_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 12 0.0000 0.0000 0.1127 1.0
Mo Mo1 36 0.0092 0.1691 0.7096 1.0
Mo Mo2 36 0.0191 0.1732 0.9795 1.0
Mo Mo3 18 0.0000 0.1653 0.2500 1.0
S S4 36 0.0158 0.3849 0.6831 1.0
S S5 36 0.0221 0.7118 0.7860 1.0
S S6 18 0.0000 0.3035 0.7500 1.0
S S7 12 0.0000 0.0000 0.0536 1.0
S S8 12 0.0000 0.0000 0.1765 1.0
]
|
[0.779,0.298,0.734,0.67,0.666,0.596,0.58,0.948,0.642,0.656,0.66,0.572,0.914,0.583,0.323,0.602,0.893,0.427,0.924,0.712,1.0,0.481,0.306,0.278,0.278,0.141,0.126,0.101,0.097,0.096,0.074,0.064,0.059,0.055,0.051,0.042,0.038,0.037,0.028,0.025]
|
COD
|
2205750
|
C5H3NO3S
|
data_[H12C20S4N4O12]
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 [Pna2_1]
_cell_length_a [11.4180]
_cell_length_b [13.9536]
_cell_length_c [3.8525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H3C5SNO3]
_chemical_formula_sum '[H12 C20 S4 N4 O12]'
_cell_volume [613.7888]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0670 0.5590 0.6380 1.0
H H1 4 0.1925 0.3316 0.8518 1.0
H H2 4 0.2464 0.6622 0.3952 1.0
C C3 4 0.0364 0.6145 0.7365 1.0
C C4 4 0.0970 0.7043 0.6532 1.0
C C5 4 0.1583 0.8688 0.6093 1.0
C C6 4 0.2035 0.7135 0.4824 1.0
C C7 4 0.2389 0.8106 0.4574 1.0
S S8 4 0.0388 0.8124 0.7815 1.0
N N9 4 0.1686 0.9717 0.6391 1.0
O O10 4 0.0486 0.3890 0.4232 1.0
O O11 4 0.0974 0.0136 0.8212 1.0
O O12 4 0.2490 0.0105 0.4832 1.0
]
|
[0.529,0.111,0.537,0.513,0.531,0.532,0.545,0.943,0.829,0.641,0.966,0.442,0.825,0.534,0.28,0.873,0.918,0.97,0.601,0.867,1.0,0.944,0.753,0.703,0.657,0.553,0.546,0.46,0.417,0.347,0.335,0.306,0.252,0.25,0.235,0.186,0.183,0.18,0.165,0.154]
|
COD
|
2107293
|
CsF7Y2
|
data_[Cs8Y16F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [13.6028]
_cell_length_b [12.3072]
_cell_length_c [7.8426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [CsY2F7]
_chemical_formula_sum '[Cs8 Y16 F56]'
_cell_volume [1312.9483]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0812 0.5784 0.7301 1.0
Y Y1 8 0.1595 0.2365 0.5242 1.0
Y Y2 4 0.0679 0.7500 0.2500 1.0
Y Y3 4 0.2500 0.0000 0.2491 1.0
F F4 8 0.0025 0.7380 0.9896 1.0
F F5 8 0.0839 0.1533 0.7611 1.0
F F6 8 0.1083 0.5812 0.3253 1.0
F F7 8 0.1408 0.1806 0.2458 0.5
F F8 8 0.1461 0.0764 0.4286 0.5
F F9 8 0.1726 0.0449 0.4919 0.5
F F10 8 0.1881 0.1177 0.0814 0.5
F F11 8 0.1944 0.6926 0.0910 1.0
F F12 8 0.2192 0.0828 0.9943 0.5
F F13 4 0.2427 0.7500 0.7500 1.0
]
|
[0.819,0.49,0.505,0.67,0.282,0.422,0.472,0.823,0.35,0.521,0.302,0.216,0.388,0.953,0.145,0.578,0.743,0.578,0.46,0.605,1.0,0.606,0.449,0.439,0.321,0.314,0.308,0.295,0.294,0.289,0.283,0.278,0.249,0.224,0.215,0.213,0.189,0.178,0.171,0.168]
|
COD
|
2228386
|
C5H11CdNO6
|
data_[Cd6H66.096C30.024N6.012O36]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.5121]
_cell_length_b [8.5121]
_cell_length_c [23.0022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cd6H66.096C30.024N6.012O36]
_chemical_formula_sum '[Cd6 H66.096 C30.024 N6.012 O36]'
_cell_volume [1443.3559]
_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 6 0.0000 0.0000 0.0000 1.0
H H1 36 0.0020 0.1399 0.7989 0.167
H H2 36 0.0084 0.9628 0.3334 0.167
H H3 36 0.0152 0.9547 0.6606 0.167
H H4 36 0.0286 0.1232 0.8101 0.167
H H5 36 0.0412 0.1548 0.7011 0.167
H H6 36 0.0619 0.1343 0.7027 0.167
H H7 36 0.0879 0.1844 0.2535 0.167
H H8 36 0.0964 0.8944 0.2459 0.167
H H9 18 0.0000 0.4506 0.7500 1.0
C C10 36 0.0093 0.0307 0.7987 0.167
C C11 36 0.0133 0.0317 0.6949 0.167
C C12 18 0.0000 0.4402 0.2500 1.0
N N13 36 0.0073 0.9187 0.2464 0.167
O O14 36 0.0210 0.2311 0.9439 1.0
]
|
[0.217,0.441,0.319,0.349,0.158,0.232,0.406,0.572,0.486,0.398,0.636,0.557,0.579,0.5,0.503,0.517,0.472,0.543,0.486,0.735,1.0,0.932,0.864,0.855,0.806,0.79,0.717,0.639,0.614,0.573,0.561,0.537,0.527,0.524,0.511,0.507,0.468,0.387,0.377,0.342]
|
COD
|
1560907
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [13.0040]
_cell_length_b [8.7260]
_cell_length_c [8.9510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1015.6960]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2771 0.3101 1.0
P P1 8 0.1650 0.2365 0.9510 1.0
P P2 4 0.0000 0.3149 0.7450 1.0
P P3 4 0.1724 0.0000 0.5000 1.0
P P4 4 0.2020 0.5000 0.5000 1.0
O O5 8 0.0940 0.2143 0.8116 1.0
O O6 8 0.1127 0.2280 0.0958 1.0
O O7 8 0.1167 0.0816 0.3812 1.0
O O8 8 0.1482 0.4137 0.3828 1.0
O O9 8 0.2190 0.3906 0.9141 1.0
O O10 8 0.2477 0.1134 0.9170 1.0
O O11 4 0.0000 0.2903 0.5820 1.0
O O12 4 0.0000 0.4679 0.8115 1.0
]
|
[0.675,0.477,0.752,0.871,0.582,0.744,0.998,0.714,0.344,0.889,0.673,0.57,0.616,0.219,0.338,0.655,0.471,0.752,0.999,0.974,1.0,0.9,0.845,0.797,0.73,0.672,0.672,0.665,0.612,0.597,0.587,0.553,0.539,0.529,0.497,0.427,0.413,0.401,0.399,0.39]
|
COD
|
2200702
|
C7H9N
|
data_[H72C56N8]
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 [Fdd2]
_cell_length_a [13.7820]
_cell_length_b [14.8050]
_cell_length_c [6.3170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H9C7N]
_chemical_formula_sum '[H72 C56 N8]'
_cell_volume [1288.9365]
_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 16 0.0300 0.1370 0.9830 1.0
H H1 16 0.0313 0.3120 0.0265 1.0
H H2 16 0.0658 0.1453 0.4302 1.0
H H3 16 0.0704 0.2036 0.6432 1.0
H H4 8 0.0000 0.0000 0.1650 1.0
C C5 16 0.0153 0.0788 0.9104 1.0
C C6 16 0.0155 0.0766 0.6892 1.0
C C7 16 0.0315 0.1606 0.5612 1.0
C C8 8 0.0000 0.0000 0.0226 1.0
N N9 8 0.0000 0.0000 0.5817 1.0
]
|
[0.372,0.991,0.488,0.712,0.961,0.184,0.921,0.4,0.378,0.724,0.875,0.697,0.903,0.526,0.984,0.796,0.562,0.871,0.837,0.649,1.0,0.87,0.774,0.699,0.503,0.497,0.409,0.29,0.265,0.227,0.187,0.158,0.139,0.135,0.108,0.102,0.1,0.099,0.061,0.059]
|
COD
|
2241748
|
C5H9O3P
|
data_[P4H36C20O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.4408]
_cell_length_b [6.2129]
_cell_length_c [10.5052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PH9C5O3]
_chemical_formula_sum '[P4 H36 C20 O12]'
_cell_volume [681.4476]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1211 0.5455 0.2567 1.0
H H1 4 0.0021 0.1081 0.5231 1.0
H H2 4 0.0530 0.8895 0.4683 1.0
H H3 4 0.0681 0.9930 0.7397 1.0
H H4 4 0.1017 0.1079 0.4113 1.0
H H5 4 0.1242 0.7760 0.6871 1.0
H H6 4 0.1473 0.3434 0.6524 1.0
H H7 4 0.1692 0.5026 0.9541 1.0
H H8 4 0.2184 0.2811 0.0068 1.0
H H9 4 0.2456 0.3451 0.5393 1.0
C C10 4 0.0752 0.0358 0.4878 1.0
C C11 4 0.1445 0.9251 0.7058 1.0
C C12 4 0.1847 0.0386 0.5841 1.0
C C13 4 0.1971 0.4278 0.0302 1.0
C C14 4 0.2208 0.2700 0.6164 1.0
O O15 4 0.0943 0.4263 0.1228 1.0
O O16 4 0.1737 0.7746 0.2070 1.0
O O17 4 0.2460 0.9340 0.7998 1.0
]
|
[0.187,0.187,0.207,0.207,0.319,0.189,0.333,0.333,0.379,0.379,0.426,0.426,0.692,0.384,0.692,0.384,0.661,0.73,0.73,0.846,1.0,0.984,0.965,0.954,0.555,0.501,0.352,0.347,0.265,0.258,0.222,0.219,0.215,0.208,0.208,0.208,0.196,0.18,0.18,0.171]
|
COD
|
2217787
|
C7H8IN
|
data_[H32C28I4N4]
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_12_12_1]
_cell_length_a [5.5910]
_cell_length_b [8.9410]
_cell_length_c [15.6740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C7IN]
_chemical_formula_sum '[H32 C28 I4 N4]'
_cell_volume [783.5296]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0326 0.7919 0.0188 1.0
H H1 4 0.0575 0.5863 0.7152 1.0
H H2 4 0.0615 0.0873 0.5791 1.0
H H3 4 0.0772 0.9175 0.8861 1.0
H H4 4 0.0924 0.4599 0.8796 1.0
H H5 4 0.1143 0.8158 0.4399 1.0
H H6 4 0.1480 0.9207 0.5741 1.0
H H7 4 0.1665 0.3289 0.4216 1.0
C C8 4 0.0110 0.9852 0.5736 1.0
C C9 4 0.0280 0.3671 0.0701 1.0
C C10 4 0.0610 0.4724 0.6030 1.0
C C11 4 0.1220 0.4658 0.0088 1.0
C C12 4 0.1400 0.5727 0.6643 1.0
C C13 4 0.1534 0.3484 0.1464 1.0
C C14 4 0.1780 0.4509 0.5269 1.0
I I15 4 0.0107 0.2010 0.2373 1.0
N N16 4 0.0930 0.3433 0.4691 1.0
]
|
[0.355,0.259,0.187,0.29,0.254,0.252,0.364,0.489,0.381,0.311,0.337,0.529,0.291,0.378,0.125,0.44,0.429,0.484,0.453,0.514,1.0,0.954,0.946,0.924,0.867,0.792,0.714,0.599,0.534,0.503,0.498,0.494,0.491,0.481,0.437,0.435,0.402,0.395,0.38,0.346]
|
COD
|
2228586
|
H4Ni2O10P2Sr
|
data_[Sr2Ni4P4H8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8877]
_cell_length_b [6.0457]
_cell_length_c [7.3776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrNi2P2(H2O5)2]
_chemical_formula_sum '[Sr2 Ni4 P4 H8 O20]'
_cell_volume [361.6555]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1.0
Ni Ni1 4 0.2500 0.2500 0.5000 1.0
P P2 4 0.0869 0.5000 0.7785 1.0
H H3 4 0.0770 0.0000 0.6100 1.0
H H4 4 0.2300 0.0000 0.7550 1.0
O O5 8 0.0211 0.2906 0.2739 1.0
O O6 4 0.1779 0.0000 0.6298 1.0
O O7 4 0.2008 0.5000 0.6637 1.0
O O8 4 0.2025 0.5000 0.9973 1.0
]
|
[0.402,0.877,0.605,0.755,0.877,0.402,0.853,0.792,0.533,0.805,0.805,0.445,0.961,0.461,0.775,0.699,0.984,0.446,0.963,0.473,1.0,0.954,0.727,0.723,0.661,0.625,0.55,0.531,0.524,0.484,0.463,0.36,0.352,0.351,0.337,0.324,0.314,0.302,0.295,0.26]
|
COD
|
2013518
|
C3H5N5O4
|
data_[H40C24N40O32]
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 [P4_2bc]
_cell_length_a [12.8970]
_cell_length_b [12.8970]
_cell_length_c [8.0078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [106]
_chemical_formula_structural [H5C3N5O4]
_chemical_formula_sum '[H40 C24 N40 O32]'
_cell_volume [1331.9583]
_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 0.0173 0.8800 0.1379 1.0
H H1 8 0.0457 0.6002 0.9897 1.0
H H2 8 0.0883 0.6690 0.8414 1.0
H H3 8 0.1026 0.7131 0.1744 1.0
H H4 8 0.1553 0.7754 0.0274 1.0
C C5 8 0.0479 0.6697 0.9435 1.0
C C6 8 0.0732 0.1957 0.9926 1.0
C C7 8 0.0907 0.7458 0.0670 1.0
N N8 8 0.0103 0.8247 0.0790 1.0
N N9 8 0.0562 0.2896 0.9149 1.0
N N10 8 0.0565 0.8269 0.5585 1.0
N N11 8 0.1222 0.3417 0.8097 1.0
N N12 8 0.1448 0.8392 0.4675 1.0
O O13 8 0.0081 0.7477 0.5279 1.0
O O14 8 0.0291 0.8878 0.6706 1.0
O O15 8 0.0783 0.4132 0.2528 1.0
O O16 8 0.1926 0.2921 0.2844 1.0
]
|
[0.33,0.291,0.211,0.152,0.249,0.469,0.307,0.171,0.303,0.545,0.441,0.211,0.196,0.332,0.344,0.339,0.473,0.71,0.216,0.621,1.0,0.635,0.583,0.492,0.416,0.344,0.301,0.24,0.228,0.212,0.204,0.186,0.172,0.169,0.168,0.162,0.136,0.135,0.127,0.121]
|
COD
|
2211870
|
C12H14CoN4O6
|
data_[Co1H14C12N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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 [5.1051]
_cell_length_b [6.3653]
_cell_length_c [12.2810]
_cell_angle_alpha [103.5300]
_cell_angle_beta [91.0600]
_cell_angle_gamma [108.2800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH14C12(N2O3)2]
_chemical_formula_sum '[Co1 H14 C12 N4 O6]'
_cell_volume [366.5920]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.5000 0.5000 1.0
H H1 2 0.0163 0.2826 0.8558 1.0
H H2 2 0.2853 0.2459 0.2978 1.0
H H3 2 0.2918 0.0403 0.0792 1.0
H H4 2 0.3550 0.8880 0.5900 1.0
H H5 2 0.4071 0.2241 0.0111 1.0
H H6 2 0.4185 0.7704 0.8812 1.0
H H7 2 0.4970 0.7920 0.5250 1.0
C C8 2 0.0028 0.6109 0.2842 1.0
C C9 2 0.0463 0.6189 0.1745 1.0
C C10 2 0.1560 0.2521 0.6439 1.0
C C11 2 0.2208 0.3433 0.2673 1.0
C C12 2 0.2597 0.3504 0.1564 1.0
C C13 2 0.3975 0.1972 0.0849 1.0
N N14 2 0.0927 0.4735 0.3310 1.0
N N15 2 0.1757 0.4895 0.1101 1.0
O O16 2 0.1853 0.2814 0.5454 1.0
O O17 2 0.2477 0.1291 0.6861 1.0
O O18 2 0.3649 0.7735 0.5587 1.0
]
|
[0.306,0.334,0.168,0.523,0.277,0.204,0.42,0.46,0.083,0.469,0.35,0.264,0.25,0.498,0.657,0.49,0.412,0.344,0.228,0.549,1.0,0.673,0.528,0.485,0.406,0.4,0.375,0.374,0.354,0.347,0.324,0.319,0.303,0.295,0.284,0.264,0.252,0.25,0.242,0.236]
|
COD
|
2014098
|
BeH4O4P2
|
data_[Be4P8H16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [5.0117]
_cell_length_b [5.0117]
_cell_length_c [20.0510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [BeP2(HO)4]
_chemical_formula_sum '[Be4 P8 H16 O16]'
_cell_volume [503.6237]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.0017 0.0017 0.0000 1.0
P P1 8 0.0085 0.4291 0.1780 1.0
H H2 8 0.0050 0.1850 0.1880 1.0
H H3 8 0.0280 0.4460 0.3619 1.0
O O4 8 0.0397 0.2219 0.9424 1.0
O O5 8 0.0440 0.7104 0.9688 1.0
]
|
[0.279,0.398,0.279,0.398,0.646,0.491,0.22,0.843,0.45,0.646,0.502,0.575,0.472,0.683,0.472,0.843,0.61,0.748,0.494,0.61,1.0,0.673,0.41,0.301,0.15,0.148,0.148,0.117,0.115,0.108,0.107,0.097,0.088,0.088,0.082,0.067,0.064,0.063,0.062,0.062]
|
COD
|
2235577
|
C7H7ClN4O
|
data_[H28C28N16Cl4O4]
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 [P2_1/c]
_cell_length_a [4.6448]
_cell_length_b [8.0792]
_cell_length_c [22.9193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7N4ClO]
_chemical_formula_sum '[H28 C28 N16 Cl4 O4]'
_cell_volume [851.4627]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1168 0.5935 0.6076 1.0
H H1 4 0.2536 0.0644 0.4538 1.0
H H2 4 0.2569 0.0429 0.9590 1.0
H H3 4 0.2647 0.6093 0.2317 1.0
H H4 4 0.3910 0.0289 0.3295 1.0
H H5 4 0.4248 0.6548 0.8096 1.0
H H6 4 0.4501 0.0365 0.2327 1.0
C C7 4 0.0633 0.0158 0.0993 1.0
C C8 4 0.1123 0.6729 0.9297 1.0
C C9 4 0.1186 0.2151 0.6129 1.0
C C10 4 0.1201 0.0007 0.4293 1.0
C C11 4 0.2760 0.6974 0.4608 1.0
C C12 4 0.3793 0.5093 0.2395 1.0
C C13 4 0.4735 0.0504 0.6831 1.0
N N14 4 0.0866 0.5619 0.1103 1.0
N N15 4 0.1693 0.5424 0.4426 1.0
N N16 4 0.2175 0.1304 0.1288 1.0
N N17 4 0.2327 0.0727 0.6360 1.0
Cl Cl18 4 0.1690 0.1426 0.7714 1.0
O O19 4 0.4888 0.7107 0.4991 1.0
]
|
[0.315,0.257,0.651,0.546,0.261,0.252,0.33,0.277,0.611,0.149,0.294,0.67,0.214,0.351,0.583,0.245,0.478,0.35,0.54,0.212,1.0,0.278,0.202,0.185,0.143,0.112,0.112,0.092,0.089,0.089,0.086,0.084,0.083,0.078,0.077,0.077,0.071,0.069,0.068,0.065]
|
COD
|
2107462
|
Ca2H4O9P2
|
data_[Ca8P8H16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7489]
_cell_length_b [9.2428]
_cell_length_c [12.6687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2P2H4O9]
_chemical_formula_sum '[Ca8 P8 H16 O36]'
_cell_volume [759.7206]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0467 0.6189 0.3766 1.0
Ca Ca1 4 0.4313 0.6269 0.6437 1.0
P P2 4 0.0973 0.2244 0.8864 1.0
P P3 4 0.4319 0.2232 0.0922 1.0
H H4 4 0.0150 0.0660 0.6570 1.0
H H5 4 0.1790 0.5950 0.9520 1.0
H H6 4 0.2220 0.5910 0.1680 1.0
H H7 4 0.4030 0.5200 0.1240 1.0
O O8 4 0.0015 0.1569 0.3047 1.0
O O9 4 0.0529 0.6421 0.5685 1.0
O O10 4 0.0724 0.6277 0.8988 1.0
O O11 4 0.2147 0.1109 0.8390 1.0
O O12 4 0.2635 0.1993 0.4831 1.0
O O13 4 0.3124 0.1195 0.1410 1.0
O O14 4 0.3625 0.6226 0.1273 1.0
O O15 4 0.4080 0.6486 0.4571 1.0
O O16 4 0.4933 0.6472 0.8352 1.0
]
|
[0.185,0.152,0.304,0.133,0.185,0.189,0.322,0.213,0.217,0.313,0.262,0.447,0.228,0.262,0.475,0.374,0.352,0.46,0.286,0.365,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
|
COD
|
2233269
|
C9H6ClNO2
|
data_[H48C72N8Cl8O16]
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 [13.0770]
_cell_length_b [7.9390]
_cell_length_c [16.6730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C9NClO2]
_chemical_formula_sum '[H48 C72 N8 Cl8 O16]'
_cell_volume [1693.4503]
_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 0.0039 0.2775 0.4828 1.0
H H1 8 0.0100 0.1357 0.1667 1.0
H H2 8 0.0794 0.2984 0.1761 1.0
H H3 8 0.1096 0.1479 0.2373 1.0
H H4 8 0.1180 0.1576 0.8205 1.0
H H5 8 0.2472 0.0033 0.4033 1.0
C C6 8 0.0459 0.2272 0.9125 1.0
C C7 8 0.0462 0.2216 0.9950 1.0
C C8 8 0.0801 0.1780 0.1815 1.0
C C9 8 0.1203 0.1475 0.8764 1.0
C C10 8 0.1251 0.1283 0.0431 1.0
C C11 8 0.1975 0.0531 0.9258 1.0
C C12 8 0.1998 0.0436 0.0084 1.0
C C13 8 0.2289 0.0061 0.1533 1.0
C C14 8 0.2310 0.4585 0.4229 1.0
N N15 8 0.1428 0.1054 0.1279 1.0
Cl Cl16 8 0.0533 0.3394 0.6504 1.0
O O17 8 0.1567 0.3675 0.4240 1.0
O O18 8 0.2357 0.4656 0.2756 1.0
]
|
[0.303,0.31,0.404,0.603,0.541,0.242,0.277,0.612,0.401,0.447,0.578,0.629,0.542,0.64,0.511,0.556,0.256,0.606,0.4,0.5,1.0,0.785,0.428,0.236,0.216,0.207,0.196,0.194,0.165,0.161,0.143,0.137,0.131,0.127,0.126,0.124,0.118,0.117,0.113,0.112]
|
COD
|
2202732
|
C7H4ClNO4
|
data_[H16C28N4Cl4O16]
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 [P2_1/c]
_cell_length_a [7.4040]
_cell_length_b [5.6695]
_cell_length_c [19.1440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C7NClO4]
_chemical_formula_sum '[H16 C28 N4 Cl4 O16]'
_cell_volume [790.3545]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0010 0.7230 0.5440 1.0
H H1 4 0.1790 0.0160 0.4040 1.0
H H2 4 0.4080 0.1230 0.9720 1.0
H H3 4 0.4580 0.0650 0.6390 1.0
C C4 4 0.0348 0.1732 0.6491 1.0
C C5 4 0.0482 0.0042 0.3948 1.0
C C6 4 0.0570 0.6580 0.0738 1.0
C C7 4 0.2254 0.1895 0.6619 1.0
C C8 4 0.2472 0.6339 0.0842 1.0
C C9 4 0.3319 0.0424 0.6289 1.0
C C10 4 0.3579 0.7061 0.5475 1.0
N N11 4 0.3218 0.1384 0.2129 1.0
Cl Cl12 4 0.1014 0.6253 0.3175 1.0
O O13 4 0.2740 0.1213 0.2703 1.0
O O14 4 0.2806 0.5365 0.5122 1.0
O O15 4 0.4487 0.0293 0.1953 1.0
O O16 4 0.4715 0.2484 0.4466 1.0
]
|
[0.27,0.317,0.255,0.273,0.411,0.555,0.42,0.286,0.203,0.473,0.366,0.384,0.364,0.494,0.586,0.366,0.505,0.604,0.551,0.759,1.0,0.716,0.429,0.424,0.419,0.321,0.286,0.27,0.261,0.258,0.241,0.202,0.187,0.173,0.16,0.159,0.156,0.155,0.153,0.151]
|
COD
|
2213961
|
C2H14As2N2O8
|
data_[As4H28C4N4O16]
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 [P2_1/c]
_cell_length_a [4.8971]
_cell_length_b [8.8054]
_cell_length_c [11.4894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsH7CNO4]
_chemical_formula_sum '[As4 H28 C4 N4 O16]'
_cell_volume [492.3643]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.4042 0.1148 0.1718 1.0
H H1 4 0.0045 0.5063 0.3221 1.0
H H2 4 0.0295 0.2428 0.4739 1.0
H H3 4 0.0997 0.5633 0.9003 1.0
H H4 4 0.1485 0.6770 0.1227 1.0
H H5 4 0.2670 0.7477 0.0256 1.0
H H6 4 0.2885 0.0084 0.5056 1.0
H H7 4 0.3012 0.1710 0.7667 1.0
C C8 4 0.1183 0.5462 0.9842 1.0
N N9 4 0.1269 0.6929 0.0457 1.0
O O10 4 0.1638 0.5257 0.6607 1.0
O O11 4 0.2873 0.2289 0.2765 1.0
O O12 4 0.3080 0.5339 0.2698 1.0
O O13 4 0.4120 0.2061 0.0481 1.0
]
|
[0.251,0.309,0.283,0.24,0.519,0.303,0.426,0.678,0.639,0.734,0.478,0.568,0.255,0.555,0.202,0.52,0.531,0.773,0.637,0.705,1.0,0.821,0.811,0.655,0.653,0.588,0.526,0.525,0.516,0.508,0.434,0.386,0.38,0.368,0.335,0.329,0.317,0.312,0.294,0.293]
|
COD
|
2234444
|
C16H12K2O6
|
data_[K4H24C32O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [18.0696]
_cell_length_b [3.9866]
_cell_length_c [11.3189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH6C8O3]
_chemical_formula_sum '[K4 H24 C32 O12]'
_cell_volume [778.9570]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0623 0.1958 0.6500 1.0
H H1 4 0.1997 0.7410 0.7572 1.0
H H2 4 0.2327 0.1005 0.0994 1.0
H H3 4 0.3215 0.5766 0.2604 1.0
H H4 4 0.3552 0.2130 0.6040 1.0
H H5 4 0.4383 0.6153 0.0442 1.0
H H6 4 0.4875 0.2092 0.5944 1.0
C C7 4 0.1223 0.7145 0.4229 1.0
C C8 4 0.2025 0.5953 0.4278 1.0
C C9 4 0.2305 0.6478 0.3266 1.0
C C10 4 0.2502 0.0670 0.0308 1.0
C C11 4 0.3034 0.5370 0.3280 1.0
C C12 4 0.3238 0.1810 0.0339 1.0
C C13 4 0.3494 0.1339 0.9307 1.0
C C14 4 0.4674 0.0672 0.5225 1.0
O O15 4 0.0810 0.6705 0.8209 1.0
O O16 4 0.1007 0.6892 0.5186 1.0
O O17 4 0.4195 0.2442 0.9217 1.0
]
|
[0.299,0.273,0.165,0.55,0.535,0.514,0.521,0.114,0.846,0.83,0.299,0.58,0.647,0.521,0.428,0.27,0.648,0.798,0.331,0.428,1.0,0.799,0.666,0.597,0.563,0.55,0.526,0.498,0.486,0.476,0.401,0.399,0.352,0.348,0.311,0.31,0.274,0.263,0.256,0.248]
|
COD
|
4038997
|
C8H4N8
|
data_[H8C16N16]
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]
_cell_length_a [7.4796]
_cell_length_b [5.1345]
_cell_length_c [11.9958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H(CN)2]
_chemical_formula_sum '[H8 C16 N16]'
_cell_volume [446.6993]
_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 2 0.1060 0.2547 0.0540 1.0
H H1 2 0.2764 0.7724 0.7413 1.0
H H2 2 0.3094 0.5526 0.0082 1.0
H H3 2 0.3850 0.0619 0.8897 1.0
C C4 2 0.1794 0.8895 0.2205 1.0
C C5 2 0.2286 0.2582 0.0954 1.0
C C6 2 0.2930 0.0841 0.1862 1.0
C C7 2 0.3507 0.4355 0.0682 1.0
C C8 2 0.3997 0.7684 0.7814 1.0
C C9 2 0.4604 0.3979 0.6601 1.0
C C10 2 0.4649 0.9408 0.8704 1.0
C C11 2 0.4791 0.0874 0.2479 1.0
N N12 2 0.0034 0.8245 0.1836 1.0
N N13 2 0.0202 0.1175 0.7499 1.0
N N14 2 0.1315 0.5554 0.3250 1.0
N N15 2 0.1449 0.0587 0.4822 1.0
N N16 2 0.2161 0.2193 0.5403 1.0
N N17 2 0.2586 0.7265 0.3071 1.0
N N18 2 0.2736 0.4113 0.6041 1.0
N N19 2 0.4363 0.7207 0.3709 1.0
]
|
[0.323,0.27,0.373,0.31,0.394,0.189,0.242,0.388,0.169,0.446,0.622,0.21,0.425,0.601,0.434,0.607,0.669,0.709,0.785,0.335,1.0,0.926,0.806,0.754,0.482,0.48,0.414,0.312,0.299,0.294,0.286,0.237,0.232,0.227,0.205,0.205,0.202,0.202,0.2,0.189]
|
COD
|
4320498
|
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 [3.5334]
_cell_length_b [3.5334]
_cell_length_c [3.5334]
_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 [44.1127]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
|
2011299
|
Rb3Te11Ti3
|
data_[Rb12Ti12Te44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5757]
_cell_length_b [15.0449]
_cell_length_c [17.7180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6369]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3Ti3Te11]
_chemical_formula_sum '[Rb12 Ti12 Te44]'
_cell_volume [2347.0961]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0740 0.1097 0.6227 1.0
Rb Rb1 4 0.2859 0.6197 0.5587 1.0
Rb Rb2 4 0.4296 0.0288 0.3528 1.0
Ti Ti3 4 0.0467 0.1877 0.3233 1.0
Ti Ti4 4 0.3425 0.2157 0.5223 1.0
Ti Ti5 4 0.3490 0.6980 0.3189 1.0
Te Te6 4 0.0614 0.2016 0.9581 1.0
Te Te7 4 0.0879 0.1502 0.1837 1.0
Te Te8 4 0.1417 0.5652 0.3111 1.0
Te Te9 4 0.1426 0.6590 0.7650 1.0
Te Te10 4 0.1696 0.6628 0.1289 1.0
Te Te11 4 0.2165 0.0597 0.4550 1.0
Te Te12 4 0.3133 0.2143 0.8668 1.0
Te Te13 4 0.3572 0.6943 0.9494 1.0
Te Te14 4 0.4070 0.5308 0.2763 1.0
Te Te15 4 0.4169 0.1043 0.0245 1.0
Te Te16 4 0.4463 0.2084 0.6963 1.0
]
|
[0.318,0.417,0.343,0.849,0.309,0.573,0.589,0.878,0.351,0.624,0.586,0.348,0.577,0.529,0.743,0.464,0.429,0.355,0.512,0.385,1.0,0.696,0.65,0.606,0.551,0.518,0.509,0.456,0.452,0.443,0.44,0.435,0.434,0.418,0.39,0.385,0.383,0.377,0.374,0.363]
|
COD
|
2219602
|
C10H8N2O2
|
data_[H32C40N8O8]
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 [6.8770]
_cell_length_b [8.9960]
_cell_length_c [15.1710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H4C5NO]
_chemical_formula_sum '[H32 C40 N8 O8]'
_cell_volume [938.5614]
_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 0.0400 0.7085 0.3869 1.0
H H1 8 0.0937 0.1926 0.7843 1.0
H H2 8 0.1951 0.6570 0.0225 1.0
H H3 8 0.2492 0.5466 0.2916 1.0
C C4 8 0.0168 0.6096 0.3723 1.0
C C5 8 0.0467 0.1113 0.8156 1.0
C C6 8 0.1336 0.5197 0.3191 1.0
C C7 8 0.1346 0.0276 0.1015 1.0
C C8 8 0.2036 0.5619 0.0463 1.0
N N9 8 0.0705 0.0313 0.5281 1.0
O O10 8 0.1202 0.6120 0.6363 1.0
]
|
[0.266,0.298,0.26,0.564,0.372,0.193,0.288,0.394,0.521,0.255,0.368,0.328,0.192,0.396,0.454,0.6,0.497,0.375,0.691,0.656,1.0,0.533,0.37,0.296,0.253,0.235,0.216,0.182,0.135,0.126,0.102,0.097,0.09,0.088,0.087,0.076,0.075,0.074,0.065,0.064]
|
COD
|
2014744
|
C7H7IN2O3
|
data_[H14C14I2N4O6]
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 [P-1]
_cell_length_a [8.0671]
_cell_length_b [8.0739]
_cell_length_c [8.6212]
_cell_angle_alpha [112.6160]
_cell_angle_beta [115.0600]
_cell_angle_gamma [93.8100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C7IN2O3]
_chemical_formula_sum '[H14 C14 I2 N4 O6]'
_cell_volume [451.5464]
_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 0.0094 0.3989 0.1783 1.0
H H1 2 0.0225 0.6014 0.2957 1.0
H H2 2 0.1361 0.9333 0.0789 1.0
H H3 2 0.1914 0.9783 0.2952 1.0
H H4 2 0.3503 0.0405 0.2487 1.0
H H5 2 0.4550 0.2241 0.5686 1.0
H H6 2 0.4897 0.2360 0.0921 1.0
C C7 2 0.2056 0.5048 0.4476 1.0
C C8 2 0.2159 0.0240 0.2147 1.0
C C9 2 0.2686 0.3417 0.4282 1.0
C C10 2 0.2989 0.6607 0.6293 1.0
C C11 2 0.4153 0.3347 0.5824 1.0
C C12 2 0.4480 0.6571 0.7856 1.0
C C13 2 0.4962 0.5046 0.2403 1.0
I I14 2 0.2163 0.9084 0.6678 1.0
N N15 2 0.0624 0.5013 0.2886 1.0
N N16 2 0.3387 0.5078 0.0788 1.0
O O17 2 0.1721 0.1987 0.2458 1.0
O O18 2 0.2524 0.3616 0.9248 1.0
O O19 2 0.2951 0.6555 0.0984 1.0
]
|
[0.294,0.606,0.281,0.253,0.402,0.239,0.376,0.483,0.223,0.366,0.383,0.326,0.48,0.526,0.497,0.528,0.462,0.483,0.515,0.344,1.0,0.336,0.319,0.309,0.245,0.226,0.211,0.201,0.197,0.193,0.188,0.183,0.175,0.175,0.169,0.167,0.167,0.164,0.16,0.16]
|
COD
|
2206021
|
C4CdHgN4Se4
|
data_[Cd2Hg2C8Se8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.6495]
_cell_length_b [11.6495]
_cell_length_c [4.5128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [CdHgC4(SeN)4]
_chemical_formula_sum '[Cd2 Hg2 C8 Se8 N8]'
_cell_volume [612.4359]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1.0
Hg Hg1 2 0.0000 0.5000 0.2500 1.0
C C2 8 0.0814 0.2271 0.3770 1.0
Se Se3 8 0.1288 0.3566 0.5688 1.0
N N4 8 0.0551 0.1467 0.2660 1.0
]
|
[0.444,0.417,0.382,0.716,0.417,0.903,0.758,0.691,0.24,0.798,0.576,0.509,0.597,0.903,0.957,0.74,0.798,0.804,0.485,0.979,1.0,0.814,0.786,0.739,0.673,0.631,0.606,0.603,0.588,0.554,0.549,0.51,0.489,0.437,0.431,0.427,0.399,0.396,0.386,0.365]
|
COD
|
1558688
|
C8H6N6PtS4
|
data_[H12Pt2C16S8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
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 [6.1778]
_cell_length_b [7.7700]
_cell_length_c [14.8862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6PtC8(S2N3)2]
_chemical_formula_sum '[H12 Pt2 C16 S8 N12]'
_cell_volume [710.7299]
_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 0.1971 0.2109 0.0066 1.0
H H1 4 0.2838 0.2365 0.9205 1.0
H H2 4 0.3951 0.1898 0.5023 1.0
Pt Pt3 2 0.5000 0.0000 0.0000 1.0
C C4 4 0.0516 0.6804 0.2574 1.0
C C5 4 0.2301 0.6263 0.3203 1.0
C C6 4 0.4056 0.5506 0.2889 1.0
C C7 4 0.4129 0.5226 0.1948 1.0
S S8 4 0.2012 0.6585 0.4344 1.0
S S9 4 0.3726 0.5314 0.6420 1.0
N N10 4 0.0905 0.2217 0.2927 1.0
N N11 4 0.3182 0.2206 0.9794 1.0
N N12 4 0.4195 0.0036 0.6195 1.0
]
|
[0.42,0.301,0.143,0.16,0.525,0.447,0.38,0.603,0.42,0.197,0.21,0.363,0.571,0.254,0.427,0.475,0.564,0.414,0.546,0.569,1.0,0.83,0.624,0.589,0.555,0.549,0.498,0.43,0.417,0.411,0.409,0.408,0.399,0.394,0.393,0.392,0.383,0.378,0.376,0.365]
|
COD
|
2214163
|
C6H5Cl2NO2S
|
data_[H20C24S4N4Cl8O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3530]
_cell_length_b [5.9629]
_cell_length_c [13.4520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6SN(ClO)2]
_chemical_formula_sum '[H20 C24 S4 N4 Cl8 O8]'
_cell_volume [874.2320]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1955 0.0403 0.5424 1.0
H H1 4 0.2722 0.0462 0.2227 1.0
H H2 4 0.3299 0.1992 0.0089 1.0
H H3 4 0.4270 0.7020 0.5520 1.0
H H4 4 0.4320 0.6790 0.1420 1.0
C C5 4 0.1528 0.6091 0.9032 1.0
C C6 4 0.1767 0.6082 0.8075 1.0
C C7 4 0.2108 0.0426 0.4780 1.0
C C8 4 0.2565 0.0449 0.2869 1.0
C C9 4 0.2913 0.1976 0.4585 1.0
C C10 4 0.3139 0.1978 0.3623 1.0
S S11 4 0.4199 0.1090 0.8376 1.0
N N12 4 0.4449 0.7049 0.6135 1.0
Cl Cl13 4 0.0515 0.7005 0.4296 1.0
Cl Cl14 4 0.1076 0.6993 0.2142 1.0
O O15 4 0.4000 0.1024 0.7277 1.0
O O16 4 0.4110 0.5934 0.3921 1.0
]
|
[0.345,0.458,0.36,0.225,0.526,0.516,0.258,0.485,0.35,0.344,0.771,0.658,0.272,0.93,0.526,0.894,0.501,0.616,0.753,0.225,1.0,0.964,0.776,0.751,0.719,0.501,0.413,0.405,0.383,0.358,0.311,0.311,0.305,0.297,0.291,0.288,0.26,0.26,0.253,0.246]
|
COD
|
2229368
|
C2Hg2I4S3
|
data_[Hg8C8S12I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5502]
_cell_length_b [11.2156]
_cell_length_c [13.4634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg2C2S3I4]
_chemical_formula_sum '[Hg8 C8 S12 I16]'
_cell_volume [1290.7265]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.2262 0.0303 0.4783 1.0
Hg Hg1 4 0.4837 0.2296 0.1663 1.0
C C2 4 0.0263 0.5458 0.5288 1.0
C C3 4 0.2439 0.5058 0.4076 1.0
S S4 4 0.0987 0.0957 0.8815 1.0
S S5 4 0.2076 0.6027 0.5033 1.0
S S6 4 0.4123 0.5032 0.3465 1.0
I I7 4 0.0856 0.6012 0.1166 1.0
I I8 4 0.1764 0.2213 0.1601 1.0
I I9 4 0.2560 0.6448 0.7981 1.0
I I10 4 0.4566 0.1733 0.4256 1.0
]
|
[0.307,0.555,0.349,0.303,0.501,0.563,0.229,0.511,0.372,0.307,0.483,0.524,0.502,0.47,0.416,0.381,0.478,0.282,0.302,0.277,1.0,0.973,0.906,0.701,0.574,0.566,0.547,0.535,0.534,0.528,0.526,0.524,0.524,0.514,0.497,0.452,0.452,0.449,0.446,0.445]
|
COD
|
2224053
|
F10K5Li2Pr
|
data_[K20Li8Pr4F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [20.6492]
_cell_length_b [7.7903]
_cell_length_c [6.9255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K5Li2PrF10]
_chemical_formula_sum '[K20 Li8 Pr4 F40]'
_cell_volume [1114.0599]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0433 0.0216 0.7521 1.0
K K1 8 0.2169 0.5268 0.9260 1.0
K K2 4 0.1402 0.7500 0.4404 1.0
Li Li3 4 0.0776 0.7500 0.0303 1.0
Li Li4 4 0.1743 0.2500 0.6601 1.0
Pr Pr5 4 0.1073 0.2500 0.2392 1.0
F F6 8 0.0901 0.5425 0.1578 1.0
F F7 8 0.1481 0.0743 0.5059 1.0
F F8 4 0.0085 0.2500 0.0464 1.0
F F9 4 0.0186 0.2500 0.4577 1.0
F F10 4 0.1260 0.7500 0.8139 1.0
F F11 4 0.1314 0.2500 0.8934 1.0
F F12 4 0.2196 0.2500 0.1913 1.0
F F13 4 0.2403 0.7500 0.2089 1.0
]
|
[0.518,0.622,0.647,0.932,0.411,0.191,0.457,0.937,0.942,0.387,0.388,0.975,0.989,0.494,0.397,0.809,0.666,0.328,0.313,0.135,1.0,0.327,0.289,0.286,0.256,0.252,0.244,0.242,0.225,0.215,0.213,0.194,0.18,0.18,0.166,0.163,0.162,0.158,0.155,0.147]
|
COD
|
2201037
|
C3H7CdCl2NO2
|
data_[Cd4H28C12N4Cl8O8]
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
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 [Pna2_1]
_cell_length_a [6.9391]
_cell_length_b [12.9450]
_cell_length_c [7.9714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CdH7C3N(ClO)2]
_chemical_formula_sum '[Cd4 H28 C12 N4 Cl8 O8]'
_cell_volume [716.0442]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.1711 0.2716 0.3492 1.0
H H1 4 0.0252 0.1009 0.7293 1.0
H H2 4 0.0496 0.4509 0.8288 1.0
H H3 4 0.0974 0.1150 0.9139 1.0
H H4 4 0.1784 0.4380 0.6866 1.0
H H5 4 0.1918 0.5299 0.7907 1.0
H H6 4 0.2043 0.9352 0.5136 1.0
H H7 4 0.2188 0.8360 0.4013 1.0
C C8 4 0.0127 0.0746 0.8430 1.0
C C9 4 0.0803 0.9629 0.8450 1.0
C C10 4 0.1908 0.9094 0.3999 1.0
N N11 4 0.1682 0.4623 0.7906 1.0
Cl Cl12 4 0.0940 0.6928 0.0744 1.0
Cl Cl13 4 0.0951 0.6898 0.6266 1.0
O O14 4 0.0442 0.1036 0.3370 1.0
O O15 4 0.2478 0.4415 0.3818 1.0
]
|
[0.145,0.306,0.152,0.348,0.383,0.405,0.806,0.397,0.368,0.447,0.66,0.388,0.502,0.823,0.712,0.26,0.689,0.591,0.324,0.647,1.0,0.871,0.654,0.576,0.426,0.403,0.382,0.353,0.333,0.311,0.3,0.276,0.272,0.257,0.251,0.242,0.218,0.209,0.207,0.199]
|
COD
|
2206955
|
C8H4K6N8O6Os2S2
|
data_[K6H4Os2C8S2N8O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
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-1]
_cell_length_a [7.9496]
_cell_length_b [8.9222]
_cell_length_c [8.9747]
_cell_angle_alpha [84.2020]
_cell_angle_beta [64.0130]
_cell_angle_gamma [81.6770]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3H2OsC4SN4O3]
_chemical_formula_sum '[K6 H4 Os2 C8 S2 N8 O6]'
_cell_volume [565.6642]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0066 0.7517 0.5771 1.0
K K1 2 0.2197 0.8887 0.0717 1.0
K K2 2 0.2354 0.3514 0.9328 1.0
H H3 2 0.0697 0.5336 0.2568 1.0
H H4 2 0.2508 0.5087 0.2226 1.0
Os Os5 2 0.4958 0.8448 0.5573 1.0
C C6 2 0.2935 0.7228 0.7342 1.0
C C7 2 0.3167 0.3473 0.5023 1.0
C C8 2 0.4138 0.1294 0.2650 1.0
C C9 2 0.4163 0.7899 0.3828 1.0
S S10 2 0.2555 0.0423 0.6517 1.0
N N11 2 0.1676 0.6668 0.8358 1.0
N N12 2 0.1999 0.4450 0.5394 1.0
N N13 2 0.3594 0.1348 0.1636 1.0
N N14 2 0.3766 0.7475 0.2874 1.0
O O15 2 0.0878 0.0346 0.6220 1.0
O O16 2 0.1761 0.5399 0.1831 1.0
O O17 2 0.1910 0.0887 0.8251 1.0
]
|
[0.358,0.351,0.399,0.397,0.404,0.377,0.381,0.518,0.251,0.572,0.238,0.571,0.467,0.473,0.749,0.479,0.79,0.355,0.14,0.122,1.0,0.775,0.565,0.536,0.456,0.447,0.441,0.441,0.393,0.37,0.354,0.351,0.344,0.338,0.333,0.331,0.328,0.325,0.322,0.321]
|
COD
|
2222867
|
C6H10Cl2N2
|
data_[H40C24N8Cl8]
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 [4.5874]
_cell_length_b [12.6500]
_cell_length_c [14.8140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C3NCl]
_chemical_formula_sum '[H40 C24 N8 Cl8]'
_cell_volume [857.9597]
_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 4 0.0095 0.1091 0.5598 1.0
H H1 4 0.0724 0.0249 0.1336 1.0
H H2 4 0.1942 0.2007 0.5474 1.0
H H3 4 0.2115 0.1098 0.4880 1.0
H H4 4 0.2212 0.1924 0.3174 1.0
H H5 4 0.2231 0.6405 0.0815 1.0
H H6 4 0.2349 0.6000 0.5449 1.0
H H7 4 0.2381 0.5005 0.2597 1.0
H H8 4 0.2888 0.7253 0.0084 1.0
H H9 4 0.3940 0.1696 0.7332 1.0
C C10 4 0.0214 0.7188 0.6023 1.0
C C11 4 0.1087 0.6158 0.5898 1.0
C C12 4 0.1364 0.6959 0.0433 1.0
C C13 4 0.1643 0.2386 0.8290 1.0
C C14 4 0.1726 0.0556 0.7936 1.0
C C15 4 0.2649 0.1565 0.7779 1.0
N N16 4 0.0124 0.5385 0.6419 1.0
N N17 4 0.0925 0.1492 0.5192 1.0
Cl Cl18 4 0.3402 0.5115 0.8767 1.0
Cl Cl19 4 0.4082 0.1475 0.1023 1.0
]
|
[0.314,0.334,0.272,0.324,0.267,0.412,0.343,0.402,0.309,0.476,0.292,0.454,0.271,0.479,0.467,0.417,0.698,0.411,0.65,0.546,1.0,0.967,0.804,0.69,0.643,0.603,0.522,0.5,0.384,0.362,0.344,0.304,0.273,0.25,0.241,0.228,0.226,0.22,0.216,0.211]
|
COD
|
2215867
|
C7H8N2O4
|
data_[H32C28N8O16]
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 [10.7033]
_cell_length_b [12.0722]
_cell_length_c [7.2121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C7(NO2)2]
_chemical_formula_sum '[H32 C28 N8 O16]'
_cell_volume [757.2394]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2016 0.8737 1.0
H H1 8 0.0518 0.0000 0.0356 0.5
H H2 8 0.0683 0.2911 0.7540 1.0
H H3 8 0.2107 0.2967 0.3119 1.0
H H4 4 0.0000 0.1966 0.2500 1.0
C C5 8 0.1211 0.4496 0.2934 1.0
C C6 8 0.1247 0.3343 0.2888 1.0
C C7 8 0.2381 0.0150 0.1412 1.0
C C8 4 0.0000 0.2752 0.2500 1.0
N N9 4 0.0000 0.2458 0.7500 1.0
N N10 4 0.0000 0.4924 0.7500 1.0
O O11 8 0.1233 0.0463 0.5878 1.0
O O12 8 0.2381 0.1175 0.1371 1.0
]
|
[0.291,0.508,0.28,0.571,0.28,0.83,0.748,0.379,0.982,0.786,0.741,0.615,0.543,0.575,0.693,0.966,0.478,0.931,0.561,0.649,1.0,0.503,0.346,0.224,0.153,0.128,0.126,0.121,0.105,0.103,0.103,0.096,0.091,0.09,0.081,0.079,0.078,0.077,0.068,0.063]
|
COD
|
2013447
|
C9H6BrNO
|
data_[H48C72Br8N8O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.7700]
_cell_length_b [4.0200]
_cell_length_c [16.3440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C9BrNO]
_chemical_formula_sum '[H48 C72 Br8 N8 O8]'
_cell_volume [1605.8413]
_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 0.0021 0.1442 0.9155 1.0
H H1 8 0.0320 0.2773 0.3273 1.0
H H2 8 0.0701 0.3041 0.5476 1.0
H H3 8 0.1578 0.1555 0.6426 1.0
H H4 8 0.2222 0.1253 0.2849 1.0
H H5 8 0.2328 0.4146 0.4118 1.0
C C6 8 0.0334 0.0879 0.6232 1.0
C C7 8 0.0767 0.1851 0.5998 1.0
C C8 8 0.0932 0.1587 0.2549 1.0
C C9 8 0.1004 0.3248 0.3348 1.0
C C10 8 0.1287 0.0976 0.6568 1.0
C C11 8 0.1388 0.0775 0.2360 1.0
C C12 8 0.1527 0.4211 0.3914 1.0
C C13 8 0.1918 0.1763 0.2966 1.0
C C14 8 0.1981 0.3468 0.3724 1.0
Br Br15 8 0.1631 0.3585 0.9992 1.0
N N16 8 0.0405 0.0781 0.1970 1.0
O O17 8 0.0583 0.3943 0.3569 1.0
]
|
[0.33,0.792,0.326,0.542,0.638,0.563,0.517,0.294,0.813,0.58,0.638,0.432,0.265,0.474,0.897,0.851,0.369,0.738,0.691,0.401,1.0,0.715,0.66,0.477,0.442,0.399,0.383,0.342,0.293,0.287,0.283,0.279,0.257,0.246,0.233,0.223,0.209,0.201,0.199,0.193]
|
COD
|
2108132
|
C7H6O2S
|
data_[H12C14S2O4]
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 [P-1]
_cell_length_a [3.8630]
_cell_length_b [6.0337]
_cell_length_c [14.4721]
_cell_angle_alpha [91.3020]
_cell_angle_beta [93.0620]
_cell_angle_gamma [92.9250]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C7SO2]
_chemical_formula_sum '[H12 C14 S2 O4]'
_cell_volume [336.2884]
_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 0.0290 0.2010 0.2713 1.0
H H1 2 0.0940 0.5660 0.6071 1.0
H H2 2 0.1160 0.1040 0.1100 1.0
H H3 2 0.3570 0.1510 0.4800 1.0
H H4 2 0.3810 0.3620 0.9082 1.0
H H5 2 0.5000 0.1290 0.7815 1.0
C C6 2 0.0781 0.6647 0.7394 1.0
C C7 2 0.1473 0.5280 0.6659 1.0
C C8 2 0.1661 0.6028 0.8297 1.0
C C9 2 0.3061 0.3292 0.6806 1.0
C C10 2 0.3238 0.4031 0.8452 1.0
C C11 2 0.3911 0.1832 0.6027 1.0
C C12 2 0.3929 0.2683 0.7712 1.0
S S13 2 0.0882 0.7741 0.9264 1.0
O O14 2 0.2755 0.2454 0.5206 1.0
O O15 2 0.4419 0.9839 0.3857 1.0
]
|
[0.316,0.269,0.21,0.561,0.452,0.654,0.417,0.438,0.324,0.358,0.329,0.518,0.312,0.415,0.926,0.664,0.963,0.452,0.421,0.361,1.0,0.603,0.362,0.239,0.204,0.155,0.149,0.14,0.134,0.107,0.1,0.092,0.091,0.09,0.088,0.088,0.088,0.086,0.082,0.082]
|
COD
|
2212178
|
C4H4K2Mo2O15
|
data_[K4Mo4H8C8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
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 [7.4774]
_cell_length_b [14.2242]
_cell_length_c [6.5726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Mo2H4C4O15]
_chemical_formula_sum '[K4 Mo4 H8 C8 O30]'
_cell_volume [697.1088]
_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 0.3065 0.6369 0.1420 1.0
Mo Mo1 4 0.3981 0.1079 0.8744 1.0
H H2 4 0.2240 0.0696 0.2400 1.0
H H3 4 0.2430 0.1777 0.2280 1.0
C C4 4 0.0121 0.0689 0.7472 1.0
C C5 4 0.0355 0.1775 0.7379 1.0
O O6 4 0.0855 0.7283 0.8269 1.0
O O7 4 0.1289 0.5339 0.8212 1.0
O O8 4 0.1520 0.0257 0.8247 1.0
O O9 4 0.1949 0.2054 0.8051 1.0
O O10 4 0.2887 0.1196 0.1849 1.0
O O11 4 0.4445 0.0892 0.6296 1.0
O O12 4 0.4606 0.6964 0.5446 1.0
O O13 2 0.5000 0.0000 0.0000 1.0
]
|
[0.363,0.427,0.954,0.481,0.577,0.899,0.65,0.204,0.647,0.205,0.542,0.323,0.887,0.884,0.761,0.929,0.278,0.76,0.693,0.618,1.0,0.77,0.582,0.573,0.54,0.524,0.5,0.475,0.465,0.424,0.411,0.401,0.396,0.39,0.367,0.351,0.349,0.345,0.337,0.321]
|
COD
|
2235845
|
C7H7BrN2S
|
data_[H14C14S2Br2N4]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5308]
_cell_length_b [8.5316]
_cell_length_c [9.4249]
_cell_angle_alpha [103.5000]
_cell_angle_beta [90.8780]
_cell_angle_gamma [97.2320]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C7SBrN2]
_chemical_formula_sum '[H14 C14 S2 Br2 N4]'
_cell_volume [428.5395]
_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 0.1254 0.8888 0.1682 1.0
H H1 2 0.1426 0.5220 0.8340 1.0
H H2 2 0.2529 0.3057 0.4108 1.0
H H3 2 0.3237 0.9996 0.1010 1.0
H H4 2 0.3522 0.5233 0.1055 1.0
H H5 2 0.3735 0.8256 0.4028 1.0
H H6 2 0.3836 0.4966 0.6297 1.0
C C7 2 0.0719 0.7746 0.5141 1.0
C C8 2 0.0878 0.4459 0.7452 1.0
C C9 2 0.1350 0.6505 0.2652 1.0
C C10 2 0.1532 0.3180 0.4929 1.0
C C11 2 0.2188 0.7610 0.3956 1.0
C C12 2 0.2308 0.4300 0.6236 1.0
C C13 2 0.3713 0.7608 0.0842 1.0
S S14 2 0.3912 0.2538 0.0297 1.0
Br Br15 2 0.1954 0.9190 0.6931 1.0
N N16 2 0.2653 0.8950 0.1179 1.0
N N17 2 0.2891 0.6357 0.1432 1.0
]
|
[0.283,0.288,0.283,0.32,0.205,0.286,0.588,0.542,0.505,0.501,0.509,0.538,0.363,0.581,0.462,0.433,0.367,0.311,0.499,0.461,1.0,0.672,0.496,0.429,0.393,0.386,0.312,0.305,0.299,0.299,0.299,0.293,0.27,0.263,0.261,0.255,0.249,0.239,0.226,0.22]
|
COD
|
2220941
|
HoLiO12P4
|
data_[Li4Ho4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.2731]
_cell_length_b [7.0390]
_cell_length_c [9.5610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiHo(PO3)4]
_chemical_formula_sum '[Li4 Ho4 P16 O48]'
_cell_volume [886.5054]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2920 0.2500 1.0
Ho Ho1 4 0.0000 0.2031 0.7500 1.0
P P2 8 0.1377 0.4483 0.1598 1.0
P P3 8 0.1465 0.8496 0.0970 1.0
O O4 8 0.0652 0.4978 0.2024 1.0
O O5 8 0.0711 0.0845 0.4167 1.0
O O6 8 0.1137 0.2846 0.0431 1.0
O O7 8 0.1280 0.1150 0.7298 1.0
O O8 8 0.1568 0.3740 0.5799 1.0
O O9 8 0.2448 0.4224 0.3422 1.0
]
|
[0.255,0.533,0.58,0.793,0.488,0.74,0.959,0.301,0.985,0.433,0.375,0.483,0.557,0.505,0.319,0.781,0.457,0.788,0.496,0.951,1.0,0.681,0.54,0.466,0.453,0.427,0.422,0.409,0.402,0.382,0.373,0.342,0.322,0.314,0.297,0.296,0.295,0.292,0.289,0.289]
|
COD
|
2210858
|
C13H10ClN2S
|
data_[H40C52S4N8Cl4]
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 [Pnma]
_cell_length_a [7.9670]
_cell_length_b [28.5250]
_cell_length_c [5.7240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H10C13SN2Cl]
_chemical_formula_sum '[H40 C52 S4 N8 Cl4]'
_cell_volume [1300.8287]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0797 0.2134 0.2292 1.0
H H1 8 0.0960 0.1638 0.7167 1.0
H H2 8 0.1008 0.5729 0.6970 1.0
H H3 8 0.1606 0.0868 0.8095 1.0
H H4 8 0.1693 0.6497 0.6005 1.0
C C5 8 0.1561 0.1454 0.6118 1.0
C C6 8 0.1622 0.5912 0.8010 1.0
C C7 8 0.1957 0.0995 0.6680 1.0
C C8 8 0.2030 0.6372 0.7431 1.0
C C9 8 0.2068 0.1641 0.3972 1.0
C C10 8 0.2128 0.5726 0.0132 1.0
C C11 4 0.2252 0.2500 0.4177 1.0
S S12 4 0.1146 0.7500 0.1154 1.0
N N13 8 0.1580 0.2106 0.3316 1.0
Cl Cl14 8 0.1558 0.5176 0.0812 0.5
]
|
[0.347,0.215,0.626,0.747,0.538,0.432,0.511,0.42,0.625,0.724,0.667,0.363,0.674,0.67,0.592,0.756,0.371,0.788,0.236,0.644,1.0,0.567,0.432,0.242,0.103,0.097,0.083,0.08,0.076,0.073,0.072,0.067,0.065,0.064,0.061,0.06,0.057,0.054,0.053,0.052]
|
COD
|
2104350
|
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 [5.5504]
_cell_length_b [17.5427]
_cell_length_c [8.9973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5234]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9O2]
_chemical_formula_sum '[H32 C36 O8]'
_cell_volume [746.7775]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0349 0.6842 0.4295 1.0
H H1 4 0.0743 0.7357 0.6922 1.0
H H2 4 0.0970 0.1381 0.4988 1.0
H H3 4 0.1376 0.0850 0.7643 1.0
H H4 4 0.1784 0.0541 0.9985 1.0
H H5 4 0.2146 0.6136 0.2856 1.0
H H6 4 0.3002 0.5272 0.9748 1.0
H H7 4 0.4932 0.2128 0.5181 1.0
C C8 4 0.2272 0.6740 0.5531 1.0
C C9 4 0.2484 0.7033 0.7034 1.0
C C10 4 0.2864 0.1484 0.6238 1.0
C C11 4 0.3070 0.1192 0.7737 1.0
C C12 4 0.3834 0.0648 0.1130 1.0
C C13 4 0.4178 0.6022 0.4010 1.0
C C14 4 0.4328 0.0382 0.2816 1.0
C C15 4 0.4487 0.6316 0.5623 1.0
C C16 4 0.4916 0.6903 0.8656 1.0
O O17 4 0.2392 0.0068 0.2899 1.0
O O18 4 0.3143 0.5497 0.0824 1.0
]
|
[0.72,0.579,0.187,0.53,0.246,0.873,0.378,0.556,0.187,0.378,0.258,0.731,0.453,0.643,0.394,0.246,0.567,0.915,0.449,0.373,1.0,0.954,0.949,0.785,0.571,0.211,0.203,0.188,0.185,0.183,0.169,0.161,0.16,0.148,0.147,0.14,0.134,0.131,0.125,0.112]
|
COD
|
2232042
|
C8H12Cl4N4O2V2
|
data_[V2H12C8N4Cl4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [P-1]
_cell_length_a [7.0242]
_cell_length_b [8.1388]
_cell_length_c [8.7118]
_cell_angle_alpha [86.5360]
_cell_angle_beta [66.8060]
_cell_angle_gamma [74.3740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VH6C4N2Cl2O]
_chemical_formula_sum '[V2 H12 C8 N4 Cl4 O2]'
_cell_volume [440.2811]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.4184 0.9365 0.3246 1.0
H H1 2 0.0118 0.7726 0.0500 1.0
H H2 2 0.0645 0.3351 0.1901 1.0
H H3 2 0.0911 0.4083 0.3448 1.0
H H4 2 0.1019 0.4929 0.7084 1.0
H H5 2 0.1555 0.7615 0.1563 1.0
H H6 2 0.2258 0.6199 0.0105 1.0
C C7 2 0.0127 0.6055 0.6992 1.0
C C8 2 0.1486 0.7050 0.5868 1.0
C C9 2 0.1588 0.7411 0.0454 1.0
C C10 2 0.2821 0.8435 0.9263 1.0
N N11 2 0.2560 0.7825 0.4988 1.0
N N12 2 0.3766 0.9253 0.8326 1.0
Cl Cl13 2 0.2877 0.1570 0.5398 1.0
Cl Cl14 2 0.3800 0.3059 0.8554 1.0
O O15 2 0.2358 0.0069 0.2546 1.0
]
|
[0.318,0.365,0.47,0.244,0.499,0.516,0.41,0.309,0.503,0.555,0.658,0.592,0.57,0.885,0.599,0.706,0.475,0.394,0.171,0.624,1.0,0.831,0.478,0.436,0.36,0.335,0.314,0.291,0.262,0.261,0.241,0.234,0.234,0.232,0.224,0.214,0.211,0.207,0.198,0.196]
|
COD
|
2006865
|
C8H12Br4CuN6
|
data_[Cu2H24C16Br8N12]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2870]
_cell_length_b [13.7790]
_cell_length_c [7.4150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH12C8(Br2N3)2]
_chemical_formula_sum '[Cu2 H24 C16 Br8 N12]'
_cell_volume [734.2040]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0744 0.1885 0.3818 1.0
H H2 4 0.0816 0.2107 0.8869 1.0
H H3 4 0.1860 0.6110 0.0240 1.0
H H4 4 0.3980 0.2420 0.0950 1.0
H H5 4 0.4270 0.6040 0.4500 1.0
H H6 4 0.4539 0.6082 0.9202 1.0
C C7 4 0.1289 0.7404 0.0313 1.0
C C8 4 0.3674 0.6659 0.4673 1.0
C C9 4 0.3920 0.6643 0.9457 1.0
C C10 4 0.4714 0.7468 0.4334 1.0
Br Br11 4 0.1723 0.0505 0.7538 1.0
Br Br12 4 0.2543 0.0572 0.2280 1.0
N N13 4 0.0342 0.2325 0.4136 1.0
N N14 4 0.1985 0.6709 0.5133 1.0
N N15 4 0.2214 0.6589 0.9958 1.0
]
|
[0.287,0.749,0.311,0.455,0.307,0.253,0.311,0.436,0.446,0.36,0.383,0.398,0.442,0.766,0.714,0.766,0.401,0.546,0.27,0.816,1.0,0.918,0.738,0.67,0.655,0.599,0.595,0.565,0.534,0.525,0.442,0.401,0.398,0.397,0.358,0.347,0.338,0.338,0.326,0.31]
|
COD
|
2241797
|
Bi2Ti
|
data_[Ti16Bi32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.7654]
_cell_length_b [10.3155]
_cell_length_c [19.4879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [TiBi2]
_chemical_formula_sum '[Ti16 Bi32]'
_cell_volume [1159.0036]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 16 0.0000 0.0000 0.1260 1.0
Bi Bi1 16 0.0000 0.0000 0.4212 1.0
Bi Bi2 16 0.0000 0.1679 0.0000 1.0
]
|
[0.872,0.41,0.758,0.909,0.522,0.853,0.721,0.506,0.61,0.945,0.813,0.584,0.872,0.957,0.506,0.872,0.629,0.41,0.815,0.656,1.0,0.866,0.702,0.411,0.405,0.364,0.36,0.346,0.312,0.298,0.268,0.208,0.197,0.19,0.177,0.173,0.155,0.15,0.146,0.144]
|
COD
|
2204347
|
CN2Sr
|
data_[Sr3C3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9732]
_cell_length_b [3.9732]
_cell_length_c [15.0280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrCN2]
_chemical_formula_sum '[Sr3 C3 N6]'
_cell_volume [205.4531]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 -0.0000 -0.0000 0.5000 1.0
C C1 3 0.0000 0.0000 0.0000 1.0
N N2 6 0.0000 0.0000 0.0820 1.0
]
|
[0.811,0.61,0.968,0.953,0.548,0.595,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.517,0.406,0.374,0.233,0.196,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2214030
|
C15H18Cl3F6FeP
|
data_[Fe2P2H36.08C30.08Cl6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.3640]
_cell_length_b [9.3640]
_cell_length_c [13.3018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Fe2P2H36.08C30.08Cl6F12]
_chemical_formula_sum '[Fe2 P2 H36.08 C30.08 Cl6 F12]'
_cell_volume [1010.0988]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0285 1.0
P P1 2 0.3333 0.6667 0.9704 1.0
H H2 12 0.0339 0.2481 0.4052 0.56
H H3 12 0.1156 0.3987 0.6033 1.0
H H4 6 0.1267 0.2533 0.8952 0.56
H H5 6 0.1449 0.2897 0.1437 1.0
H H6 6 0.2044 0.4088 0.7052 1.0
H H7 2 0.3333 0.6667 0.2061 1.0
C C8 12 0.0137 0.1380 0.4041 0.56
C C9 6 0.0681 0.1362 0.8973 0.56
C C10 6 0.0863 0.1726 0.1437 1.0
C C11 6 0.0886 0.1772 0.6437 1.0
C C12 6 0.1813 0.3626 0.6387 1.0
C C13 2 0.3333 0.6667 0.2813 1.0
Cl Cl14 6 0.1277 0.5639 0.3219 1.0
F F15 6 0.1813 0.5907 0.0415 1.0
F F16 6 0.2583 0.5166 0.8980 1.0
]
|
[0.21,0.298,0.254,0.254,0.613,0.543,0.543,0.258,0.258,0.657,0.191,0.627,0.627,0.191,0.376,0.376,0.479,0.479,0.387,0.387,1.0,0.351,0.347,0.333,0.278,0.269,0.26,0.25,0.238,0.232,0.227,0.218,0.212,0.201,0.192,0.192,0.191,0.181,0.144,0.142]
|
COD
|
2236744
|
C12H14Cl2O4
|
data_[H56C48Cl8O16]
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 [C2/c]
_cell_length_a [10.2860]
_cell_length_b [15.0340]
_cell_length_c [9.6210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C6ClO2]
_chemical_formula_sum '[H56 C48 Cl8 O16]'
_cell_volume [1406.5458]
_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 0.0748 0.3424 0.8850 1.0
H H1 8 0.0804 0.4436 0.9260 1.0
H H2 8 0.0827 0.3089 0.1541 1.0
H H3 8 0.0885 0.4120 0.1802 1.0
H H4 8 0.1925 0.4027 0.8669 1.0
H H5 8 0.2051 0.3508 0.2802 1.0
H H6 8 0.2285 0.1851 0.9223 1.0
C C7 8 0.0086 0.0935 0.9759 1.0
C C8 8 0.0842 0.0580 0.4504 1.0
C C9 8 0.0968 0.0296 0.9308 1.0
C C10 8 0.1346 0.3916 0.9256 1.0
C C11 8 0.1424 0.3595 0.1825 1.0
C C12 8 0.2213 0.3702 0.0788 1.0
Cl Cl13 8 0.1802 0.1340 0.3926 1.0
O O14 8 0.0109 0.1728 0.9491 1.0
O O15 8 0.1789 0.0591 0.8567 1.0
]
|
[0.344,0.493,0.369,0.217,0.203,0.567,0.46,0.481,0.605,0.285,0.982,0.242,0.549,0.607,0.585,0.278,0.621,0.44,0.423,0.33,1.0,0.961,0.773,0.626,0.405,0.293,0.269,0.207,0.193,0.189,0.176,0.166,0.154,0.151,0.151,0.146,0.138,0.13,0.128,0.126]
|
COD
|
2228740
|
C7H5N3S2
|
data_[H20C28S8N12]
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 [7.8370]
_cell_length_b [15.9710]
_cell_length_c [6.6940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7S2N3]
_chemical_formula_sum '[H20 C28 S8 N12]'
_cell_volume [814.0843]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0617 0.2091 0.6018 1.0
H H1 4 0.1426 0.5348 0.2333 1.0
H H2 4 0.2440 0.6638 0.8250 1.0
H H3 4 0.2515 0.1772 0.1463 1.0
H H4 4 0.3202 0.6529 0.2855 1.0
C C5 4 0.0202 0.2380 0.1349 1.0
C C6 4 0.0748 0.0931 0.2109 1.0
C C7 4 0.0979 0.5867 0.2680 1.0
C C8 4 0.1348 0.1706 0.1615 1.0
C C9 4 0.1902 0.0195 0.2396 1.0
C C10 4 0.2025 0.6576 0.2988 1.0
C C11 4 0.4254 0.5849 0.7646 1.0
S S12 4 0.3986 0.1429 0.7309 1.0
S S13 4 0.4045 0.0217 0.2070 1.0
N N14 4 0.1395 0.5536 0.7875 1.0
N N15 4 0.1457 0.7325 0.3465 1.0
N N16 4 0.2718 0.6103 0.8018 1.0
]
|
[0.461,0.337,0.179,0.496,0.275,0.541,0.628,0.834,0.816,0.642,0.48,0.571,0.893,0.288,0.185,0.565,0.668,0.247,0.23,0.807,1.0,0.981,0.962,0.793,0.655,0.652,0.619,0.574,0.509,0.502,0.452,0.447,0.439,0.416,0.412,0.403,0.401,0.337,0.336,0.332]
|
COD
|
2238469
|
C4HgN4Se4Zn
|
data_[Zn2Hg2C8Se8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.2716]
_cell_length_b [11.2716]
_cell_length_c [4.6981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [ZnHgC4(SeN)4]
_chemical_formula_sum '[Zn2 Hg2 C8 Se8 N8]'
_cell_volume [596.8887]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.5000 0.7500 1.0
Hg Hg1 2 0.0000 0.0000 0.0000 1.0
C C2 8 0.0756 0.2818 0.1106 1.0
Se Se3 8 0.1216 0.1539 0.3157 1.0
N N4 8 0.0462 0.3643 0.9882 1.0
]
|
[0.562,0.288,0.592,0.395,0.716,0.59,0.662,0.689,0.788,0.891,0.423,0.73,0.662,0.767,0.842,0.248,0.656,0.383,0.647,0.935,1.0,0.877,0.686,0.649,0.631,0.62,0.613,0.613,0.524,0.496,0.496,0.478,0.446,0.399,0.389,0.382,0.374,0.356,0.356,0.353]
|
COD
|
2204362
|
C10H10N4O6Zn
|
data_[Zn2H20C20N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [5.2270]
_cell_length_b [11.7090]
_cell_length_c [9.7990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH10C10(N2O3)2]
_chemical_formula_sum '[Zn2 H20 C20 N8 O12]'
_cell_volume [587.4151]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0310 0.5080 0.3370 1.0
H H2 4 0.0450 0.1450 0.6010 1.0
H H3 4 0.1480 0.6050 0.3210 1.0
H H4 4 0.2410 0.0250 0.4430 1.0
H H5 4 0.4850 0.6080 0.1870 1.0
C C6 4 0.1676 0.1748 0.5435 1.0
C C7 4 0.2724 0.1053 0.4538 1.0
C C8 4 0.3221 0.6664 0.6734 1.0
C C9 4 0.4409 0.1534 0.3801 1.0
C C10 4 0.4924 0.2308 0.9001 1.0
N N11 4 0.2183 0.2146 0.0590 1.0
N N12 4 0.3818 0.1694 0.9861 1.0
O O13 4 0.1737 0.5423 0.3290 1.0
O O14 4 0.2136 0.7203 0.7531 1.0
O O15 4 0.2934 0.5612 0.6446 1.0
]
|
[0.192,0.256,0.462,0.534,0.524,0.426,0.348,0.499,0.168,0.533,0.304,0.596,0.56,0.132,0.588,0.583,0.426,0.61,0.623,0.342,1.0,0.979,0.874,0.863,0.825,0.764,0.752,0.75,0.73,0.695,0.65,0.617,0.613,0.602,0.597,0.583,0.551,0.546,0.518,0.505]
|
COD
|
2242645
|
C9H8F3N
|
data_[H32C36N4F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3925]
_cell_length_b [6.2777]
_cell_length_c [18.6065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9NF3]
_chemical_formula_sum '[H32 C36 N4 F12]'
_cell_volume [858.3677]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0788 0.6528 0.6453 1.0
H H1 4 0.1123 0.7164 0.7691 1.0
H H2 4 0.1863 0.1670 0.1015 1.0
H H3 4 0.2410 0.7144 0.3814 1.0
H H4 4 0.2651 0.1475 0.4090 1.0
H H5 4 0.3289 0.0829 0.6791 1.0
H H6 4 0.4480 0.0030 0.7944 1.0
H H7 4 0.4480 0.1380 0.8618 1.0
C C8 4 0.1362 0.5502 0.6777 1.0
C C9 4 0.1567 0.5871 0.7512 1.0
C C10 4 0.2009 0.1398 0.1520 1.0
C C11 4 0.2413 0.0608 0.3000 1.0
C C12 4 0.2471 0.6615 0.9108 1.0
C C13 4 0.2497 0.6887 0.9895 1.0
C C14 4 0.2527 0.0253 0.3788 1.0
C C15 4 0.2853 0.2114 0.6980 1.0
C C16 4 0.3078 0.2479 0.7733 1.0
N N17 4 0.3895 0.0945 0.8194 1.0
F F18 4 0.0979 0.7270 0.5089 1.0
F F19 4 0.2762 0.5078 0.0269 1.0
F F20 4 0.3860 0.6829 0.5170 1.0
]
|
[0.316,0.351,0.239,0.213,0.322,0.462,0.239,0.365,0.217,0.217,0.383,0.673,0.462,0.547,0.334,0.309,0.53,0.497,0.614,0.344,1.0,0.574,0.566,0.401,0.4,0.359,0.347,0.161,0.118,0.112,0.112,0.111,0.105,0.083,0.08,0.071,0.07,0.066,0.066,0.065]
|
COD
|
2231246
|
C5H7N3
|
data_[H56C40N24]
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 [P4_2bc]
_cell_length_a [16.4670]
_cell_length_b [16.4670]
_cell_length_c [3.9064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [106]
_chemical_formula_structural [H7C5N3]
_chemical_formula_sum '[H56 C40 N24]'
_cell_volume [1059.2676]
_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 0.0063 0.9066 0.6840 1.0
H H1 8 0.0449 0.3819 0.0556 1.0
H H2 8 0.0921 0.8906 0.6560 1.0
H H3 8 0.0938 0.6522 0.0417 1.0
H H4 8 0.1359 0.2900 0.2869 1.0
H H5 8 0.1677 0.1730 0.7570 1.0
H H6 8 0.1946 0.7529 0.1520 1.0
C C7 8 0.0227 0.8124 0.4286 1.0
C C8 8 0.0263 0.3317 0.1469 1.0
C C9 8 0.0557 0.6883 0.1425 1.0
C C10 8 0.0797 0.2770 0.2870 1.0
C C11 8 0.0821 0.7603 0.2834 1.0
N N12 8 0.0446 0.8870 0.5621 1.0
N N13 8 0.0561 0.2060 0.4243 1.0
N N14 8 0.1645 0.7819 0.2974 1.0
]
|
[0.317,0.488,0.247,0.844,0.169,0.685,0.356,0.415,0.735,0.554,0.24,0.556,0.623,0.878,0.838,0.589,0.855,0.301,0.26,0.909,1.0,0.481,0.457,0.322,0.243,0.236,0.219,0.212,0.197,0.193,0.181,0.16,0.153,0.149,0.136,0.135,0.125,0.118,0.105,0.104]
|
COD
|
1556407
|
C9H7NO2
|
data_[H28C36N4O8]
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 [10.1275]
_cell_length_b [12.0641]
_cell_length_c [7.3633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1932]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C9NO2]
_chemical_formula_sum '[H28 C36 N4 O8]'
_cell_volume [769.5798]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0397 0.1195 0.3948 0.5
H H1 8 0.0658 0.1195 0.1982 0.5
H H2 8 0.1056 0.1195 0.3429 0.5
H H3 8 0.2066 0.2670 0.7671 1.0
H H4 8 0.2084 0.4618 0.7728 1.0
C C5 8 0.1232 0.3064 0.7609 1.0
C C6 8 0.1242 0.4217 0.7629 1.0
C C7 4 0.0000 0.0292 0.7500 1.0
C C8 4 0.0000 0.0924 0.2500 1.0
C C9 4 0.0000 0.1283 0.7500 1.0
C C10 4 0.0000 0.2484 0.7500 1.0
C C11 4 0.0000 0.4765 0.7500 1.0
N N12 4 0.0000 0.4014 0.2500 1.0
O O13 8 0.1183 0.3535 0.2874 1.0
]
|
[0.322,0.315,0.281,0.586,0.668,0.834,0.905,0.577,0.493,0.276,0.949,0.974,0.768,0.82,0.228,0.526,0.436,0.716,0.482,0.728,1.0,0.395,0.32,0.154,0.149,0.102,0.077,0.06,0.051,0.05,0.044,0.044,0.044,0.043,0.042,0.037,0.036,0.036,0.032,0.032]
|
COD
|
2016477
|
C10H6N4O4S2
|
data_[H12C20S4N8O8]
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 [3.8320]
_cell_length_b [21.4002]
_cell_length_c [7.8301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C5S(NO)2]
_chemical_formula_sum '[H12 C20 S4 N8 O8]'
_cell_volume [609.4999]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1220 0.1571 0.9510 1.0
H H1 4 0.1520 0.5574 0.5490 1.0
H H2 4 0.4140 0.2052 0.2220 1.0
C C3 4 0.0226 0.5809 0.4411 1.0
C C4 4 0.1319 0.1390 0.0545 1.0
C C5 4 0.1373 0.0801 0.3691 1.0
C C6 4 0.3017 0.1686 0.2147 1.0
C C7 4 0.3044 0.1390 0.3727 1.0
S S8 4 0.1281 0.0409 0.5668 1.0
N N9 4 0.0227 0.5515 0.2896 1.0
N N10 4 0.4861 0.1703 0.5429 1.0
O O11 4 0.3244 0.7167 0.9580 1.0
O O12 4 0.4423 0.1486 0.6805 1.0
]
|
[0.444,0.41,0.87,0.953,0.571,0.565,0.526,0.708,0.968,0.14,0.092,0.695,0.811,0.535,0.388,0.71,0.464,0.316,0.481,0.66,1.0,0.828,0.585,0.486,0.421,0.394,0.378,0.368,0.316,0.307,0.253,0.245,0.229,0.219,0.203,0.18,0.179,0.17,0.169,0.166]
|
COD
|
2206062
|
C14H16IP
|
data_[P6H96C84I6]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_122]
_cell_length_a [11.7463]
_cell_length_b [11.7463]
_cell_length_c [18.2841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [178]
_chemical_formula_structural [PH16C14I]
_chemical_formula_sum '[P6 H96 C84 I6]'
_cell_volume [2184.7734]
_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
[
P P0 6 0.1445 0.5722 0.5833 1.0
H H1 12 0.0099 0.1434 0.9905 1.0
H H2 12 0.0342 0.2143 0.4248 1.0
H H3 12 0.0746 0.4623 0.1640 1.0
H H4 12 0.1299 0.3641 0.6761 1.0
H H5 12 0.1596 0.3726 0.3383 1.0
H H6 12 0.1907 0.5742 0.4608 1.0
H H7 12 0.2679 0.5696 0.9907 1.0
H H8 12 0.2950 0.5966 0.8330 1.0
C C9 12 0.0227 0.2087 0.0254 1.0
C C10 12 0.0402 0.3972 0.5893 1.0
C C11 12 0.0609 0.3231 0.6413 1.0
C C12 12 0.0616 0.3979 0.1285 1.0
C C13 12 0.1238 0.2507 0.0760 1.0
C C14 12 0.1435 0.3445 0.1272 1.0
C C15 12 0.2460 0.6094 0.5044 1.0
I I16 6 0.0000 0.4644 0.8333 1.0
]
|
[0.237,0.675,0.279,0.194,0.279,0.338,0.475,0.516,0.337,0.337,0.471,0.381,0.708,0.312,0.542,0.62,0.465,0.507,0.449,0.465,1.0,0.692,0.604,0.585,0.584,0.569,0.526,0.524,0.507,0.494,0.485,0.395,0.362,0.348,0.339,0.322,0.31,0.302,0.298,0.297]
|
COD
|
2223289
|
C14H10N2O4
|
data_[H10C14N2O4]
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 [3.7720]
_cell_length_b [6.3220]
_cell_length_c [12.6920]
_cell_angle_alpha [79.3230]
_cell_angle_beta [88.1990]
_cell_angle_gamma [88.4350]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C7NO2]
_chemical_formula_sum '[H10 C14 N2 O4]'
_cell_volume [297.2029]
_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 0.0514 0.1767 0.7550 1.0
H H1 2 0.0924 0.9910 0.3855 1.0
H H2 2 0.2640 0.3426 0.0334 1.0
H H3 2 0.3524 0.3417 0.5217 1.0
H H4 2 0.4147 0.5070 0.1738 1.0
C C5 2 0.0410 0.9609 0.2308 1.0
C C6 2 0.0913 0.0659 0.1265 1.0
C C7 2 0.1284 0.0608 0.3149 1.0
C C8 2 0.2312 0.2720 0.1040 1.0
C C9 2 0.2692 0.2646 0.2932 1.0
C C10 2 0.3203 0.3700 0.1879 1.0
C C11 2 0.3691 0.3697 0.3830 1.0
N N12 2 0.0103 0.0518 0.9536 1.0
O O13 2 0.2870 0.2717 0.4778 1.0
O O14 2 0.4745 0.4556 0.6355 1.0
]
|
[0.31,0.276,0.19,0.569,0.467,0.641,0.477,0.931,0.919,0.926,0.412,0.995,0.541,0.485,0.41,0.416,0.875,0.991,0.994,0.482,1.0,0.529,0.351,0.195,0.148,0.145,0.123,0.1,0.09,0.089,0.085,0.072,0.066,0.065,0.065,0.063,0.056,0.055,0.051,0.05]
|
COD
|
2021990
|
H4K2Mn3O16P4
|
data_[K4Mn6P8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1944]
_cell_length_b [8.3134]
_cell_length_c [9.3798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Mn3P4(HO4)4]
_chemical_formula_sum '[K4 Mn6 P8 H8 O32]'
_cell_volume [708.2824]
_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 0.4251 0.7287 0.0187 1.0
Mn Mn1 4 0.1396 0.1410 0.9985 1.0
Mn Mn2 2 0.0000 0.0000 0.5000 1.0
P P3 4 0.1036 0.6956 0.2894 1.0
P P4 4 0.3061 0.0623 0.7316 1.0
H H5 4 0.2340 0.5230 0.7270 1.0
H H6 4 0.3710 0.0030 0.2030 1.0
O O7 4 0.0092 0.7028 0.1415 1.0
O O8 4 0.0436 0.5762 0.3881 1.0
O O9 4 0.1396 0.6433 0.8603 1.0
O O10 4 0.1850 0.1249 0.6146 1.0
O O11 4 0.2613 0.6253 0.2600 1.0
O O12 4 0.2797 0.0077 0.1639 1.0
O O13 4 0.3114 0.1468 0.8746 1.0
O O14 4 0.4531 0.0485 0.6821 1.0
]
|
[0.35,0.35,0.32,0.899,0.655,0.35,0.512,0.714,0.283,0.381,0.926,0.649,0.432,0.957,0.533,0.516,0.696,0.693,0.805,0.516,1.0,0.978,0.789,0.747,0.629,0.576,0.56,0.524,0.469,0.458,0.447,0.417,0.412,0.407,0.405,0.396,0.386,0.376,0.365,0.36]
|
COD
|
2225622
|
C9H8Br2O2
|
data_[H32C36Br8O8]
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 [P2_12_12_1]
_cell_length_a [3.9716]
_cell_length_b [14.2359]
_cell_length_c [17.2893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C9(BrO)2]
_chemical_formula_sum '[H32 C36 Br8 O8]'
_cell_volume [977.5249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0426 0.6738 0.7244 1.0
H H1 4 0.0508 0.9596 0.7103 1.0
H H2 4 0.0933 0.1371 0.0275 1.0
H H3 4 0.1215 0.5483 0.5005 1.0
H H4 4 0.1303 0.1525 0.4665 1.0
H H5 4 0.1411 0.7283 0.0615 1.0
H H6 4 0.2073 0.6188 0.0757 1.0
H H7 4 0.2382 0.3476 0.0144 1.0
C C8 4 0.0202 0.8156 0.7058 1.0
C C9 4 0.0349 0.6680 0.0737 1.0
C C10 4 0.1011 0.7333 0.7453 1.0
C C11 4 0.1050 0.9031 0.7369 1.0
C C12 4 0.1345 0.6119 0.4790 1.0
C C13 4 0.1391 0.1746 0.3494 1.0
C C14 4 0.1649 0.3074 0.8690 1.0
C C15 4 0.2296 0.0947 0.3076 1.0
C C16 4 0.2315 0.2603 0.3155 1.0
Br Br17 4 0.1306 0.3763 0.3654 1.0
Br Br18 4 0.1349 0.9735 0.3486 1.0
O O19 4 0.1970 0.3911 0.9044 1.0
O O20 4 0.2258 0.7652 0.3953 1.0
]
|
[0.274,0.228,0.237,0.368,0.538,0.526,0.319,0.663,0.731,0.382,0.326,0.796,0.429,0.39,0.627,0.653,0.303,0.57,0.938,0.464,1.0,0.728,0.496,0.426,0.401,0.372,0.35,0.343,0.323,0.321,0.302,0.287,0.279,0.267,0.26,0.234,0.234,0.234,0.231,0.23]
|
COD
|
2016141
|
C14H10I2N2
|
data_[H20C28I4N4]
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 [8.4303]
_cell_length_b [5.6453]
_cell_length_c [15.4877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7IN]
_chemical_formula_sum '[H20 C28 I4 N4]'
_cell_volume [703.0476]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0250 0.6891 0.0652 1.0
H H1 4 0.2168 0.1244 0.6404 1.0
H H2 4 0.3323 0.2271 0.9109 1.0
H H3 4 0.4010 0.5656 0.5377 1.0
H H4 4 0.4833 0.2138 0.1943 1.0
C C5 4 0.1142 0.7274 0.5535 1.0
C C6 4 0.2825 0.6717 0.0843 1.0
C C7 4 0.3085 0.0432 0.6305 1.0
C C8 4 0.4020 0.5231 0.8531 1.0
C C9 4 0.4179 0.7121 0.5693 1.0
C C10 4 0.4241 0.1936 0.4003 1.0
C C11 4 0.4664 0.1403 0.6623 1.0
I I12 4 0.1635 0.6695 0.8064 1.0
N N13 4 0.0854 0.5302 0.5116 1.0
]
|
[0.266,0.321,0.446,0.231,0.578,0.408,0.377,0.561,0.645,0.259,0.554,0.545,0.75,0.645,0.373,0.266,0.51,0.313,0.627,0.594,1.0,0.686,0.399,0.399,0.384,0.37,0.367,0.343,0.335,0.309,0.301,0.299,0.292,0.291,0.289,0.287,0.275,0.268,0.263,0.237]
|
COD
|
2105855
|
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 [14.3730]
_cell_length_b [6.5671]
_cell_length_c [5.7306]
_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 [540.9052]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0286 0.0618 0.8290 1.0
H H1 8 0.1010 0.1330 0.3670 1.0
H H2 8 0.1154 0.5540 0.7299 1.0
H H3 8 0.1232 0.0671 0.9648 1.0
H H4 8 0.2460 0.1290 0.5360 1.0
H H5 4 0.0100 0.2500 0.4760 1.0
C C6 8 0.0951 0.0649 0.8130 1.0
C C7 4 0.0764 0.2500 0.4515 1.0
C C8 4 0.2086 0.7500 0.3437 1.0
C C9 4 0.2264 0.2500 0.6386 1.0
N N10 4 0.1228 0.2500 0.6819 1.0
O O11 4 0.1229 0.7500 0.2861 1.0
O O12 4 0.2384 0.7500 0.5445 1.0
]
|
[0.165,0.622,0.465,0.994,0.356,0.723,0.47,0.802,0.255,0.137,0.571,0.185,0.378,0.686,0.512,0.571,0.727,0.572,0.584,0.463,1.0,0.624,0.478,0.29,0.255,0.201,0.185,0.178,0.129,0.111,0.102,0.099,0.097,0.09,0.089,0.087,0.086,0.086,0.083,0.082]
|
COD
|
2018770
|
Ca10Cr7O28
|
data_[Ca60Cr42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.7580]
_cell_length_b [10.7580]
_cell_length_c [38.0730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ca10Cr7O28]
_chemical_formula_sum '[Ca60 Cr42 O168]'
_cell_volume [3816.0215]
_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
[
Ca Ca0 18 0.0545 0.5151 0.3678 1.0
Ca Ca1 18 0.1751 0.3817 0.1062 1.0
Ca Ca2 18 0.1963 0.8027 0.5006 1.0
Ca Ca3 6 0.0000 0.0000 0.2671 1.0
Cr Cr4 18 0.0190 0.4886 0.5676 1.0
Cr Cr5 18 0.1625 0.8066 0.2995 1.0
Cr Cr6 6 0.0000 0.0000 0.0267 0.305
Cr Cr7 6 0.0000 0.0000 0.0018 0.695
O O8 6 0.0000 0.0000 0.4581 0.695
O O9 18 0.0000 0.2354 0.6463 1.0
O O10 18 0.0148 0.2363 0.3826 1.0
O O11 18 0.0159 0.7228 0.6545 1.0
O O12 18 0.0569 0.5152 0.6110 1.0
O O13 18 0.0659 0.3654 0.5551 1.0
O O14 18 0.0877 0.9116 0.8088 1.0
O O15 18 0.1390 0.3842 0.7575 1.0
O O16 18 0.1495 0.0044 0.0138 1.0
O O17 18 0.1730 0.0960 0.7238 1.0
O O18 6 0.0000 0.0000 0.0673 0.305
]
|
[0.579,0.937,0.804,0.576,0.682,0.872,0.857,0.557,0.54,0.853,0.72,0.885,0.49,0.337,0.7,0.906,0.282,0.967,0.926,0.848,1.0,0.947,0.932,0.326,0.26,0.248,0.245,0.228,0.225,0.137,0.134,0.125,0.11,0.11,0.109,0.101,0.094,0.092,0.088,0.086]
|
COD
|
2013720
|
C4H12B2F2Ge3N2O9
|
data_[Ge12B8H48C16N8O36F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.9776]
_cell_length_b [11.7790]
_cell_length_c [15.9970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ge3B2H12C4N2O9F2]
_chemical_formula_sum '[Ge12 B8 H48 C16 N8 O36 F8]'
_cell_volume [1314.7798]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 8 0.2211 0.2987 0.2350 1.0
Ge Ge1 4 0.0000 0.4726 0.7500 1.0
B B2 8 0.0366 0.2846 0.8607 1.0
H H3 8 0.0162 0.1415 0.0569 1.0
H H4 8 0.0695 0.0656 0.1341 1.0
H H5 8 0.1284 0.0715 0.9145 1.0
H H6 8 0.1881 0.4422 0.5312 1.0
H H7 8 0.2267 0.0634 0.5481 1.0
H H8 8 0.2391 0.0328 0.4079 1.0
C C9 8 0.0358 0.0640 0.0753 1.0
C C10 8 0.1979 0.0113 0.0259 1.0
N N11 8 0.1437 0.0016 0.9361 1.0
O O12 8 0.1121 0.3933 0.8268 1.0
O O13 8 0.1461 0.1892 0.8264 1.0
O O14 8 0.1688 0.2739 0.6551 1.0
O O15 8 0.1721 0.4389 0.2039 1.0
O O16 4 0.0000 0.2311 0.2500 1.0
F F17 8 0.0662 0.2872 0.9484 1.0
]
|
[0.337,0.247,0.354,0.598,0.64,0.343,0.708,0.386,0.682,0.64,0.336,0.797,0.627,0.205,0.373,0.73,0.33,0.597,0.658,0.505,1.0,0.943,0.911,0.81,0.692,0.668,0.615,0.607,0.555,0.543,0.499,0.496,0.488,0.465,0.457,0.408,0.403,0.392,0.389,0.342]
|
COD
|
2230592
|
C8H10N4O6Zn
|
data_[Zn4H40C32N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [Pccn]
_cell_length_a [7.1399]
_cell_length_b [11.7570]
_cell_length_c [13.5080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [ZnH10C8(N2O3)2]
_chemical_formula_sum '[Zn4 H40 C32 N16 O24]'
_cell_volume [1133.9129]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2500 0.7500 0.3721 1.0
H H1 8 0.0110 0.0950 0.1720 1.0
H H2 8 0.0966 0.7162 0.1182 1.0
H H3 8 0.1500 0.5500 0.3077 1.0
H H4 8 0.1781 0.0567 0.0125 1.0
H H5 8 0.1877 0.1164 0.3560 1.0
C C6 8 0.0207 0.6849 0.0694 1.0
C C7 8 0.0900 0.1346 0.5714 1.0
C C8 8 0.0916 0.1297 0.6812 1.0
C C9 8 0.2115 0.0968 0.5018 1.0
N N10 8 0.0565 0.6894 0.9739 1.0
N N11 8 0.1392 0.1293 0.4132 1.0
O O12 8 0.0476 0.6709 0.7750 1.0
O O13 8 0.0979 0.5937 0.3466 1.0
O O14 8 0.2318 0.0848 0.7226 1.0
]
|
[0.288,0.168,0.167,0.592,0.442,0.201,0.526,0.467,0.297,0.543,0.494,0.336,0.406,0.594,0.262,0.338,0.939,0.516,0.778,0.479,1.0,0.614,0.515,0.488,0.45,0.403,0.4,0.374,0.334,0.301,0.286,0.284,0.275,0.259,0.246,0.246,0.244,0.243,0.241,0.239]
|
COD
|
1559849
|
C11H10O
|
data_[H80C88O8]
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 [4.9306]
_cell_length_b [15.7882]
_cell_length_c [21.0651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H10C11O]
_chemical_formula_sum '[H80 C88 O8]'
_cell_volume [1639.8190]
_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 0.0270 0.1588 0.4205 1.0
H H1 8 0.0270 0.7102 0.5188 1.0
H H2 8 0.0590 0.5024 0.9386 1.0
H H3 8 0.0980 0.5948 0.6573 1.0
H H4 8 0.1020 0.0719 0.0013 1.0
H H5 8 0.1070 0.1454 0.2216 1.0
H H6 8 0.2120 0.5449 0.7459 1.0
H H7 8 0.2140 0.2127 0.7047 1.0
H H8 8 0.2230 0.5042 0.6366 1.0
H H9 8 0.2410 0.5829 0.3412 1.0
C C10 8 0.0083 0.1782 0.1877 1.0
C C11 8 0.0128 0.1027 0.6191 1.0
C C12 8 0.0562 0.6892 0.8684 1.0
C C13 8 0.0750 0.2387 0.6790 1.0
C C14 8 0.1114 0.1822 0.9552 1.0
C C15 8 0.1139 0.5609 0.9298 1.0
C C16 8 0.1723 0.1853 0.3948 1.0
C C17 8 0.1852 0.1004 0.9674 1.0
C C18 8 0.1955 0.6399 0.3490 1.0
C C19 8 0.2284 0.0583 0.6570 1.0
C C20 8 0.2393 0.2285 0.9060 1.0
O O21 8 0.1400 0.0447 0.7211 1.0
]
|
[0.275,0.187,0.254,0.275,0.282,0.381,0.221,0.229,0.254,0.511,0.225,0.266,0.188,0.363,0.923,0.41,0.516,0.528,0.698,0.433,1.0,0.587,0.514,0.514,0.454,0.343,0.292,0.281,0.257,0.237,0.235,0.224,0.223,0.22,0.15,0.14,0.137,0.133,0.125,0.116]
|
COD
|
2102303
|
C4H10N2
|
data_[H20C8N4]
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 [6.0079]
_cell_length_b [5.1920]
_cell_length_c [8.6678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C2N]
_chemical_formula_sum '[H20 C8 N4]'
_cell_volume [249.0431]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1357 0.0593 0.7753 1.0
H H1 4 0.1569 0.6918 0.5079 1.0
H H2 4 0.2416 0.2281 0.9428 1.0
H H3 4 0.3334 0.6922 0.9269 1.0
H H4 4 0.4776 0.2330 0.2946 1.0
C C5 4 0.2724 0.0811 0.8829 1.0
C C6 4 0.3036 0.6606 0.4870 1.0
N N7 4 0.4915 0.1268 0.8541 1.0
]
|
[0.227,0.242,0.309,0.257,0.227,0.602,0.422,0.407,0.345,0.532,0.647,0.602,0.247,0.616,0.809,0.757,0.399,0.624,0.667,0.384,1.0,0.91,0.698,0.57,0.543,0.413,0.403,0.399,0.38,0.363,0.342,0.226,0.202,0.199,0.19,0.183,0.179,0.175,0.164,0.164]
|
COD
|
2011554
|
C14H18Br4GeN2
|
data_[Ge4H72C56Br16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
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 [Cmce]
_cell_length_a [7.4770]
_cell_length_b [17.9420]
_cell_length_c [13.1940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [GeH18C14(Br2N)2]
_chemical_formula_sum '[Ge4 H72 C56 Br16 N8]'
_cell_volume [1770.0059]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.0000 0.0000 0.5000 1.0
H H1 16 0.1067 0.2387 0.1059 1.0
H H2 16 0.1068 0.2051 0.7815 1.0
H H3 8 0.0000 0.0153 0.7309 1.0
H H4 8 0.0000 0.0593 0.1263 1.0
H H5 8 0.0000 0.1631 0.4456 1.0
H H6 8 0.0000 0.1755 0.0450 1.0
H H7 8 0.0000 0.2152 0.8856 1.0
C C8 8 0.0000 0.0374 0.2764 1.0
C C9 8 0.0000 0.0819 0.1915 1.0
C C10 8 0.0000 0.1423 0.3793 1.0
C C11 8 0.0000 0.1588 0.1990 1.0
C C12 8 0.0000 0.1905 0.2975 1.0
C C13 8 0.0000 0.2070 0.1057 1.0
C C14 8 0.0000 0.2267 0.8130 1.0
Br Br15 16 0.2319 0.0776 0.5760 1.0
N N16 8 0.0000 0.0679 0.3703 1.0
]
|
[0.589,0.877,0.504,0.545,0.856,0.316,0.487,0.678,0.435,0.894,0.266,0.693,0.979,0.324,0.595,0.44,0.964,0.149,0.456,0.765,1.0,0.747,0.678,0.602,0.488,0.487,0.433,0.394,0.345,0.298,0.297,0.293,0.285,0.281,0.268,0.247,0.246,0.238,0.237,0.234]
|
COD
|
2242077
|
C18H10Cl2N2O2
|
data_[H10C18N2Cl2O2]
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 [P-1]
_cell_length_a [3.8710]
_cell_length_b [6.5530]
_cell_length_c [15.2920]
_cell_angle_alpha [92.7730]
_cell_angle_beta [94.6560]
_cell_angle_gamma [99.6270]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C9NClO]
_chemical_formula_sum '[H10 C18 N2 Cl2 O2]'
_cell_volume [380.4239]
_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 0.1130 0.7670 0.7484 1.0
H H1 2 0.2040 0.9610 0.1905 1.0
H H2 2 0.2260 0.1210 0.5471 1.0
H H3 2 0.2860 0.6440 0.8892 1.0
H H4 2 0.3940 0.8430 0.3386 1.0
C C5 2 0.0380 0.6065 0.7573 1.0
C C6 2 0.0452 0.3351 0.8528 1.0
C C7 2 0.1298 0.2522 0.4285 1.0
C C8 2 0.1403 0.5402 0.8377 1.0
C C9 2 0.1457 0.8033 0.2095 1.0
C C10 2 0.1582 0.5262 0.3089 1.0
C C11 2 0.2484 0.7369 0.2912 1.0
C C12 2 0.2620 0.4596 0.3962 1.0
C C13 2 0.4818 0.5527 0.4587 1.0
N N14 2 0.2975 0.2522 0.5194 1.0
Cl Cl15 2 0.1601 0.2385 0.9528 1.0
O O16 2 0.0679 0.8859 0.6108 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
|
2213325
|
O8SrTe3
|
data_[Sr2Te6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [6.8321]
_cell_length_b [6.8321]
_cell_length_c [6.7605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [SrTe3O8]
_chemical_formula_sum '[Sr2 Te6 O16]'
_cell_volume [315.5638]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.2500 1.0
Te Te1 4 0.2174 0.5643 0.5000 1.0
Te Te2 2 0.0000 0.5000 0.0000 1.0
O O3 8 0.1876 0.5902 0.1940 1.0
O O4 4 0.0450 0.3233 0.5000 1.0
O O5 4 0.1178 0.2446 0.0000 1.0
]
|
[0.596,0.674,0.325,0.29,0.556,0.711,0.555,0.357,0.465,0.982,0.947,0.357,0.555,0.848,0.946,0.596,0.692,0.98,0.533,0.324,1.0,0.739,0.646,0.606,0.535,0.514,0.445,0.388,0.383,0.381,0.381,0.381,0.364,0.349,0.297,0.293,0.256,0.235,0.234,0.217]
|
COD
|
2200418
|
C8H7BF3K
|
data_[K4B4H28C32F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [7.0265]
_cell_length_b [18.9749]
_cell_length_c [7.1157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [KBH7C8F3]
_chemical_formula_sum '[K4 B4 H28 C32 F12]'
_cell_volume [948.7159]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0683 0.0729 0.6960 1.0
B B1 4 0.0347 0.8959 0.7050 1.0
H H2 4 0.0115 0.5115 0.0542 1.0
H H3 4 0.1285 0.2292 0.1808 1.0
H H4 4 0.1730 0.8198 0.8945 1.0
H H5 4 0.2036 0.7121 0.0415 1.0
H H6 4 0.2171 0.4608 0.3249 1.0
H H7 4 0.2207 0.5983 0.1601 1.0
H H8 4 0.2308 0.3477 0.2002 1.0
C C9 4 0.0045 0.5579 0.0044 1.0
C C10 4 0.0153 0.3052 0.3561 1.0
C C11 4 0.0309 0.2346 0.2721 1.0
C C12 4 0.0722 0.8228 0.8058 1.0
C C13 4 0.1188 0.6771 0.9959 1.0
C C14 4 0.1284 0.6095 0.0672 1.0
C C15 4 0.1309 0.4257 0.3676 1.0
C C16 4 0.1393 0.3583 0.2943 1.0
F F17 4 0.0553 0.0532 0.3265 1.0
F F18 4 0.0923 0.1105 0.0491 1.0
F F19 4 0.2002 0.9303 0.6352 1.0
]
|
[0.9,0.323,0.173,0.612,0.732,0.204,0.873,0.515,0.909,0.103,0.319,0.613,0.35,0.317,0.602,0.474,0.332,0.981,0.737,0.741,1.0,0.925,0.908,0.711,0.624,0.556,0.515,0.498,0.484,0.415,0.404,0.349,0.326,0.307,0.286,0.265,0.255,0.235,0.234,0.231]
|
COD
|
2239312
|
C8H10N2S
|
data_[H80C64S8N16]
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 [17.3480]
_cell_length_b [8.6023]
_cell_length_c [12.1672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C8SN2]
_chemical_formula_sum '[H80 C64 S8 N16]'
_cell_volume [1790.1206]
_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 0.0109 0.3317 0.3573 1.0
H H1 8 0.0202 0.1569 0.4997 1.0
H H2 8 0.0713 0.1555 0.8844 1.0
H H3 8 0.0918 0.4936 0.6727 1.0
H H4 8 0.1180 0.0460 0.7026 1.0
H H5 8 0.1695 0.1533 0.6401 1.0
H H6 8 0.1740 0.0278 0.1284 1.0
H H7 8 0.1749 0.3303 0.9129 1.0
H H8 8 0.2007 0.3830 0.5157 1.0
H H9 8 0.2354 0.3930 0.2231 1.0
C C10 8 0.0210 0.2275 0.0116 1.0
C C11 8 0.0267 0.3309 0.0963 1.0
C C12 8 0.0756 0.2264 0.9428 1.0
C C13 8 0.0881 0.4357 0.1142 1.0
C C14 8 0.1377 0.3311 0.9597 1.0
C C15 8 0.1436 0.4351 0.0455 1.0
C C16 8 0.1676 0.0560 0.6781 1.0
C C17 8 0.2338 0.0531 0.3554 1.0
S S18 8 0.1642 0.1917 0.3552 1.0
N N19 8 0.2054 0.4537 0.5604 1.0
N N20 8 0.2300 0.0507 0.7742 1.0
]
|
[0.476,0.216,0.372,0.359,0.441,0.346,0.42,0.317,0.385,0.662,0.95,0.718,0.539,0.257,0.884,0.545,0.317,0.505,0.655,0.497,1.0,0.98,0.789,0.726,0.644,0.619,0.618,0.599,0.556,0.535,0.44,0.439,0.432,0.429,0.427,0.417,0.393,0.39,0.384,0.376]
|
COD
|
2019931
|
F2NaO2V
|
data_[Na4V4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4000]
_cell_length_b [3.6140]
_cell_length_c [14.4530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaV(OF)2]
_chemical_formula_sum '[Na4 V4 O8 F8]'
_cell_volume [313.3890]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1347 0.7287 0.3540 1.0
V V1 4 0.3612 0.7452 0.6419 1.0
O O2 4 0.2139 0.7401 0.5283 1.0
O O3 4 0.4061 0.2349 0.1786 1.0
F F4 4 0.1218 0.7276 0.1907 1.0
F F5 4 0.3596 0.2276 0.3704 1.0
]
|
[0.331,0.32,0.997,0.642,0.956,0.385,0.601,0.811,0.67,0.793,0.404,0.477,0.477,0.687,0.587,0.997,0.642,0.273,0.871,0.857,1.0,0.356,0.353,0.345,0.31,0.259,0.256,0.229,0.144,0.14,0.122,0.112,0.111,0.1,0.09,0.076,0.073,0.071,0.07,0.07]
|
COD
|
2240948
|
C6H6O3
|
data_[H48C48O24]
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 [8.5848]
_cell_length_b [13.0950]
_cell_length_c [10.4087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H2C2O]
_chemical_formula_sum '[H48 C48 O24]'
_cell_volume [1170.1248]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0687 0.0606 0.3227 1.0
H H1 8 0.0687 0.5015 0.6902 1.0
H H2 8 0.0830 0.5608 0.2666 1.0
H H3 8 0.1302 0.5892 0.9861 1.0
H H4 8 0.2229 0.0155 0.0048 1.0
H H5 8 0.2258 0.0957 0.8887 1.0
C C6 8 0.0311 0.0602 0.2338 1.0
C C7 8 0.0495 0.2438 0.7101 1.0
C C8 8 0.0903 0.1519 0.1658 1.0
C C9 8 0.1814 0.1615 0.0617 1.0
C C10 8 0.2001 0.2278 0.5352 1.0
C C11 8 0.2437 0.5839 0.9782 1.0
O O12 8 0.0277 0.7165 0.7004 1.0
O O13 8 0.1187 0.1726 0.6281 1.0
O O14 8 0.2321 0.6854 0.4502 1.0
]
|
[0.204,0.369,0.338,0.466,0.616,0.377,0.672,0.69,0.377,0.324,0.336,0.26,0.383,0.249,0.695,0.467,0.615,0.708,0.61,0.624,1.0,0.887,0.614,0.542,0.517,0.486,0.436,0.418,0.412,0.374,0.348,0.332,0.282,0.279,0.274,0.272,0.266,0.254,0.248,0.239]
|
COD
|
2205571
|
C10H8Br4Cu2N4O6
|
data_[Cu8H32C40Br16N16O24]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.2816]
_cell_length_b [25.0060]
_cell_length_c [10.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH4C5Br2N2O3]
_chemical_formula_sum '[Cu8 H32 C40 Br16 N16 O24]'
_cell_volume [1828.8486]
_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
[
Cu Cu0 8 0.1762 0.5329 0.4407 1.0
H H1 8 0.1500 0.6756 0.1520 1.0
H H2 8 0.1552 0.0902 0.7711 1.0
H H3 8 0.1864 0.6708 0.7536 1.0
H H4 8 0.2057 0.0938 0.1637 1.0
C C5 8 0.1552 0.6800 0.9523 1.0
C C6 8 0.1871 0.6581 0.0750 1.0
C C7 8 0.1974 0.1077 0.8469 1.0
C C8 8 0.2105 0.6555 0.8363 1.0
C C9 8 0.2257 0.1101 0.0817 1.0
Br Br10 8 0.0615 0.0070 0.3226 1.0
Br Br11 8 0.2341 0.6238 0.4554 1.0
N N12 8 0.0499 0.7304 0.9429 1.0
N N13 8 0.1687 0.0863 0.9694 1.0
O O14 8 0.0041 0.7455 0.8356 1.0
O O15 8 0.0189 0.7462 0.5443 1.0
O O16 8 0.0780 0.0396 0.9768 1.0
]
|
[0.252,0.317,0.271,0.289,0.337,0.434,0.524,0.425,0.883,0.56,0.078,0.441,0.419,0.328,0.489,0.768,0.64,0.543,0.566,0.436,1.0,0.883,0.745,0.552,0.402,0.396,0.332,0.331,0.297,0.293,0.285,0.239,0.225,0.207,0.204,0.203,0.19,0.188,0.188,0.169]
|
COD
|
2012731
|
C4H6O6
|
data_[H12C8O12]
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 [P-1]
_cell_length_a [4.8966]
_cell_length_b [6.5800]
_cell_length_c [9.1860]
_cell_angle_alpha [74.7800]
_cell_angle_beta [88.4800]
_cell_angle_gamma [76.4800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H3C2O3]
_chemical_formula_sum '[H12 C8 O12]'
_cell_volume [277.4826]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0910 0.0500 0.1630 1.0
H H1 2 0.1290 0.4270 0.7472 1.0
H H2 2 0.1860 0.6870 0.3739 1.0
H H3 2 0.4290 0.1280 0.8600 1.0
H H4 2 0.4340 0.1960 0.4710 1.0
H H5 2 0.4900 0.5910 0.8680 1.0
C C6 2 0.0575 0.7939 0.3053 1.0
C C7 2 0.0635 0.3091 0.8037 1.0
C C8 2 0.1767 0.6047 0.1041 1.0
C C9 2 0.1805 0.1092 0.6053 1.0
O O10 2 0.1836 0.6722 0.9675 1.0
O O11 2 0.2070 0.9470 0.2296 1.0
O O12 2 0.2580 0.9157 0.6178 1.0
O O13 2 0.2683 0.1578 0.9056 1.0
O O14 2 0.2907 0.2588 0.5171 1.0
O O15 2 0.3735 0.4535 0.1890 1.0
]
|
[0.468,0.499,0.436,0.291,0.533,0.223,0.271,0.527,0.465,0.311,0.436,0.599,0.715,0.926,0.925,0.871,0.685,0.931,0.652,0.604,1.0,0.604,0.602,0.593,0.565,0.436,0.404,0.378,0.376,0.27,0.266,0.26,0.234,0.218,0.216,0.205,0.204,0.188,0.186,0.171]
|
COD
|
2011970
|
H4NO4PZn
|
data_[Zn8P8H32N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.7020]
_cell_length_b [10.7020]
_cell_length_c [8.7030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [ZnPH4NO4]
_chemical_formula_sum '[Zn8 P8 H32 N8 O32]'
_cell_volume [863.2359]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 6 0.1477 0.8222 0.4518 1.0
Zn Zn1 2 0.3333 0.6667 0.0752 1.0
P P2 6 0.1461 0.8195 0.0719 1.0
P P3 2 0.3333 0.6667 0.4662 1.0
H H4 6 0.0110 0.5780 0.7020 1.0
H H5 6 0.0144 0.5547 0.2690 1.0
H H6 6 0.0260 0.9440 0.7890 1.0
H H7 6 0.0840 0.5740 0.8380 1.0
H H8 6 0.1100 0.5280 0.6970 1.0
H H9 2 0.0000 0.0000 0.1420 1.0
N N10 6 0.0505 0.5344 0.7537 1.0
N N11 2 0.0000 0.0000 0.2496 1.0
O O12 6 0.0252 0.8171 0.9732 1.0
O O13 6 0.0255 0.3014 0.0722 1.0
O O14 6 0.0918 0.7730 0.2374 1.0
O O15 6 0.1900 0.7141 0.0027 1.0
O O16 6 0.2283 0.5147 0.5302 1.0
O O17 2 0.3333 0.6667 0.2929 1.0
]
|
[0.213,0.213,0.492,0.665,0.431,0.372,0.431,0.213,0.213,0.818,0.926,0.58,0.926,0.629,0.665,0.823,0.901,0.792,0.665,0.838,1.0,0.908,0.801,0.627,0.373,0.351,0.345,0.343,0.295,0.295,0.291,0.287,0.286,0.279,0.253,0.253,0.244,0.24,0.235,0.228]
|
COD
|
2300716
|
H4Na2O6W
|
data_[Na16H32W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4410]
_cell_length_b [10.5690]
_cell_length_c [13.7990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2H4WO6]
_chemical_formula_sum '[Na16 H32 W8 O48]'
_cell_volume [1231.0492]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1556 0.0045 0.9143 1.0
Na Na1 8 0.2407 0.0489 0.1477 1.0
H H2 8 0.0610 0.6580 0.6710 1.0
H H3 8 0.0660 0.6020 0.7563 1.0
H H4 8 0.1370 0.1450 0.3213 1.0
H H5 8 0.2320 0.7080 0.3190 1.0
W W6 8 0.0135 0.1984 0.5228 1.0
O O7 8 0.0375 0.5921 0.6998 1.0
O O8 8 0.0525 0.6771 0.0993 1.0
O O9 8 0.0570 0.1386 0.0417 1.0
O O10 8 0.1315 0.6489 0.8902 1.0
O O11 8 0.1876 0.1073 0.5375 1.0
O O12 8 0.2278 0.1405 0.2990 1.0
]
|
[0.275,0.142,0.607,0.313,0.3,0.476,0.234,0.372,0.496,0.333,0.235,0.611,0.789,0.773,0.344,0.54,0.971,0.563,0.755,0.646,1.0,0.96,0.885,0.864,0.843,0.822,0.785,0.74,0.733,0.616,0.615,0.608,0.602,0.525,0.501,0.488,0.471,0.47,0.469,0.453]
|
COD
|
2236951
|
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_1/c]
_cell_length_a [5.6293]
_cell_length_b [10.1826]
_cell_length_c [14.1365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8NO3]
_chemical_formula_sum '[H36 C32 N4 O12]'
_cell_volume [758.0663]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.6546 0.6258 1.0
H H1 4 0.1095 0.0570 0.5835 1.0
H H2 4 0.1382 0.7283 0.4432 1.0
H H3 4 0.1890 0.6775 0.8014 1.0
H H4 4 0.2885 0.0300 0.0493 1.0
H H5 4 0.3391 0.0515 0.6851 1.0
H H6 4 0.3432 0.2277 0.4675 1.0
H H7 4 0.4163 0.5052 0.3890 1.0
H H8 4 0.4629 0.1472 0.1121 1.0
C C9 4 0.0454 0.7282 0.7633 1.0
C C10 4 0.0585 0.2131 0.8409 1.0
C C11 4 0.0595 0.1829 0.1879 1.0
C C12 4 0.2728 0.2167 0.3962 1.0
C C13 4 0.2760 0.1103 0.2441 1.0
C C14 4 0.3660 0.5694 0.0852 1.0
C C15 4 0.3874 0.1300 0.3488 1.0
C C16 4 0.4316 0.0524 0.1106 1.0
N N17 4 0.2650 0.0276 0.6211 1.0
O O18 4 0.0424 0.6606 0.4139 1.0
O O19 4 0.2584 0.6116 0.9974 1.0
O O20 4 0.3727 0.0154 0.1986 1.0
]
|
[0.275,0.27,0.563,0.424,0.342,0.353,0.207,0.578,0.217,0.416,0.352,0.453,0.871,0.955,0.523,0.828,0.909,0.308,0.255,0.609,1.0,0.78,0.562,0.498,0.395,0.376,0.373,0.372,0.33,0.246,0.237,0.217,0.207,0.185,0.174,0.17,0.169,0.169,0.167,0.161]
|
COD
|
2021031
|
Cl4Zr
|
data_[Zr4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.2620]
_cell_length_b [7.4020]
_cell_length_c [12.0390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [ZrCl4]
_chemical_formula_sum '[Zr4 Cl16]'
_cell_volume [558.0236]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0761 0.3354 0.0000 1.0
Cl Cl1 4 0.0702 0.8620 0.6280 1.0
Cl Cl2 4 0.0942 0.3905 0.6127 1.0
Cl Cl3 4 0.2171 0.1339 0.8731 1.0
Cl Cl4 4 0.2496 0.6070 0.8853 1.0
]
|
[0.557,0.547,0.163,0.163,0.684,0.684,0.358,0.358,0.353,0.353,0.4,0.4,0.404,0.404,0.525,0.525,0.529,0.529,0.529,0.438,1.0,0.681,0.656,0.649,0.604,0.583,0.491,0.475,0.452,0.448,0.431,0.43,0.405,0.404,0.309,0.298,0.295,0.285,0.283,0.281]
|
COD
|
2213517
|
C16H20N2O2
|
data_[H80C64N8O8]
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 [Pbcn]
_cell_length_a [10.6750]
_cell_length_b [8.8373]
_cell_length_c [14.9950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H10C8NO]
_chemical_formula_sum '[H80 C64 N8 O8]'
_cell_volume [1414.6010]
_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 0.0229 0.4602 0.8255 1.0
H H1 8 0.0251 0.0845 0.3253 1.0
H H2 8 0.0266 0.2290 0.4667 1.0
H H3 8 0.1074 0.1669 0.7451 1.0
H H4 8 0.1851 0.4090 0.9288 1.0
H H5 8 0.1906 0.0107 0.4580 1.0
H H6 8 0.2172 0.2814 0.7288 1.0
H H7 8 0.2334 0.1107 0.7028 1.0
H H8 8 0.2448 0.4663 0.3678 1.0
H H9 8 0.2484 0.1067 0.0895 1.0
C C10 8 0.0144 0.4485 0.2953 1.0
C C11 8 0.0152 0.1758 0.2953 1.0
C C12 8 0.0307 0.3122 0.3410 1.0
C C13 8 0.1244 0.2266 0.6137 1.0
C C14 8 0.1557 0.3781 0.4758 1.0
C C15 8 0.1753 0.1933 0.7061 1.0
C C16 8 0.1863 0.3407 0.5626 1.0
C C17 8 0.2305 0.4973 0.4284 1.0
N N18 8 0.0609 0.3062 0.4333 1.0
O O19 8 0.0322 0.1527 0.5859 1.0
]
|
[0.251,0.356,0.539,0.184,0.453,0.353,0.223,0.484,0.399,0.701,0.196,0.375,0.607,0.492,0.253,0.57,0.259,0.291,0.591,0.424,1.0,0.636,0.61,0.598,0.502,0.471,0.43,0.382,0.338,0.303,0.301,0.297,0.295,0.29,0.284,0.268,0.263,0.258,0.218,0.207]
|
COD
|
2243588
|
C4H4Cl2N2O3
|
data_[H32C32N16Cl16O24]
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 [19.9042]
_cell_length_b [6.6243]
_cell_length_c [10.5636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C4N2Cl2O3]
_chemical_formula_sum '[H32 C32 N16 Cl16 O24]'
_cell_volume [1392.6831]
_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 0.0352 0.4690 0.5980 1.0
H H1 8 0.0619 0.0520 0.8280 1.0
H H2 8 0.0803 0.0100 0.5640 1.0
H H3 8 0.1522 0.0261 0.7320 1.0
C C4 8 0.0520 0.2500 0.0599 1.0
C C5 8 0.1063 0.4666 0.2191 1.0
C C6 8 0.1186 0.0860 0.2263 1.0
C C7 8 0.1534 0.2890 0.2493 1.0
N N8 8 0.0596 0.4273 0.1263 1.0
N N9 8 0.0884 0.0914 0.1009 1.0
Cl Cl10 8 0.1835 0.3070 0.4063 1.0
Cl Cl11 8 0.2219 0.3118 0.1439 1.0
O O12 8 0.0145 0.2445 0.9656 1.0
O O13 8 0.0714 0.0656 0.3211 1.0
O O14 8 0.1115 0.3700 0.7692 1.0
]
|
[0.775,0.683,0.894,0.467,0.543,0.582,0.915,0.763,0.323,0.836,0.656,0.755,0.198,0.47,0.85,0.438,0.499,0.918,0.426,0.705,1.0,0.919,0.731,0.402,0.342,0.316,0.286,0.259,0.247,0.229,0.222,0.22,0.215,0.212,0.196,0.193,0.191,0.182,0.178,0.171]
|
COD
|
2243319
|
C8H8AgN3O3S2
|
data_[Ag2H16C16S4N6O6]
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
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/c]
_cell_length_a [3.8995]
_cell_length_b [6.3902]
_cell_length_c [20.7307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [AgH8C8S2(NO)3]
_chemical_formula_sum '[Ag2 H16 C16 S4 N6 O6]'
_cell_volume [511.9170]
_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
[
Ag Ag0 2 0.5000 0.2642 0.2500 1.0
H H1 4 0.0684 0.1140 0.0609 1.0
H H2 4 0.1041 0.2888 0.6163 1.0
H H3 4 0.4490 0.1001 0.0998 1.0
H H4 4 0.4817 0.3441 0.6517 1.0
C C5 4 0.2627 0.1960 0.0826 1.0
C C6 4 0.2873 0.3949 0.6207 1.0
C C7 4 0.3878 0.3501 0.0362 1.0
C C8 4 0.4020 0.4408 0.5559 1.0
S S9 4 0.1256 0.3558 0.1482 1.0
N N10 4 0.4850 0.2874 0.9798 1.0
N N11 2 0.0000 0.1423 0.7500 1.0
O O12 4 0.1774 0.0451 0.7952 1.0
O O13 2 0.0000 0.3371 0.7500 1.0
]
|
[0.408,0.483,0.587,0.348,0.503,0.566,0.471,0.69,0.713,0.474,0.682,0.72,0.367,0.884,0.285,0.499,0.534,0.793,0.988,0.674,1.0,0.928,0.85,0.847,0.823,0.816,0.705,0.682,0.678,0.618,0.603,0.598,0.595,0.591,0.583,0.581,0.576,0.57,0.57,0.553]
|
COD
|
2226106
|
C3H9IN6O
|
data_[H18C6I2N12O2]
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 [P-1]
_cell_length_a [6.0655]
_cell_length_b [7.0370]
_cell_length_c [11.4130]
_cell_angle_alpha [104.0200]
_cell_angle_beta [93.9500]
_cell_angle_gamma [109.0800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C3IN6O]
_chemical_formula_sum '[H18 C6 I2 N12 O2]'
_cell_volume [440.8009]
_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 0.0144 0.3925 0.5713 1.0
H H1 2 0.1161 0.2533 0.6175 1.0
H H2 2 0.1912 0.5504 0.2121 1.0
H H3 2 0.2690 0.6990 0.9300 1.0
H H4 2 0.2930 0.9090 0.9490 1.0
H H5 2 0.3475 0.9754 0.7165 1.0
H H6 2 0.3504 0.4576 0.1449 1.0
H H7 2 0.3990 0.0276 0.6000 1.0
H H8 2 0.4961 0.7537 0.7841 1.0
C C9 2 0.2097 0.2947 0.4671 1.0
C C10 2 0.2911 0.3752 0.2904 1.0
C C11 2 0.4499 0.1533 0.3622 1.0
I I12 2 0.1072 0.2308 0.8659 1.0
N N13 2 0.1007 0.3160 0.5631 1.0
N N14 2 0.1770 0.3970 0.3846 1.0
N N15 2 0.2758 0.4725 0.2059 1.0
N N16 2 0.3428 0.1720 0.4600 1.0
N N17 2 0.4167 0.9635 0.6532 1.0
N N18 2 0.4296 0.2565 0.2773 1.0
O O19 2 0.3279 0.8088 0.9116 1.0
]
|
[0.309,0.298,0.329,0.269,0.271,0.318,0.31,0.293,0.202,0.502,0.271,0.364,0.487,0.262,0.352,0.297,0.397,0.187,0.615,0.369,1.0,0.923,0.876,0.812,0.769,0.72,0.706,0.561,0.553,0.532,0.527,0.49,0.489,0.485,0.458,0.433,0.419,0.407,0.391,0.388]
|
COD
|
2213112
|
C18H16N2
|
data_[H128C144N16]
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 [Fddd]
_cell_length_a [7.4694]
_cell_length_b [16.8120]
_cell_length_c [22.5140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [H8C9N]
_chemical_formula_sum '[H128 C144 N16]'
_cell_volume [2827.2080]
_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 32 0.0052 0.3671 0.9321 0.83
H H1 32 0.0250 0.1066 0.6033 0.17
H H2 32 0.0613 0.1571 0.8132 0.83
H H3 32 0.0620 0.0735 0.3813 0.83
H H4 32 0.0811 0.1834 0.8487 0.17
H H5 32 0.1016 0.1260 0.4522 0.17
H H6 32 0.1170 0.1110 0.9571 1.0
C C7 32 0.0673 0.0652 0.9357 1.0
C C8 32 0.0714 0.0661 0.8739 1.0
C C9 32 0.0991 0.1147 0.4095 1.0
C C10 16 0.0000 0.0000 0.0330 1.0
C C11 16 0.0000 0.0000 0.1562 1.0
C C12 16 0.0000 0.0000 0.2202 1.0
N N13 16 0.0000 0.0000 0.2711 1.0
]
|
[0.303,0.303,0.605,0.625,0.326,0.767,0.15,0.353,0.731,0.596,0.807,0.456,0.524,0.949,0.625,0.605,0.408,0.963,0.677,0.594,1.0,0.429,0.273,0.238,0.232,0.214,0.194,0.138,0.118,0.1,0.083,0.08,0.076,0.074,0.07,0.065,0.064,0.06,0.057,0.055]
|
COD
|
2016087
|
C8H7NO2
|
data_[H28C32N4O8]
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 [3.8205]
_cell_length_b [15.9860]
_cell_length_c [11.6080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8NO2]
_chemical_formula_sum '[H28 C32 N4 O8]'
_cell_volume [708.9208]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0385 0.6710 0.4514 1.0
H H1 4 0.0503 0.5795 0.9561 1.0
H H2 4 0.0905 0.2020 0.6354 1.0
H H3 4 0.1827 0.5585 0.5551 1.0
H H4 4 0.3754 0.5491 0.1716 1.0
H H5 4 0.4314 0.7014 0.2187 1.0
H H6 4 0.4635 0.6518 0.7291 1.0
C C7 4 0.0175 0.7034 0.9367 1.0
C C8 4 0.0934 0.7211 0.4882 1.0
C C9 4 0.1018 0.6300 0.9923 1.0
C C10 4 0.2535 0.7209 0.5963 1.0
C C11 4 0.2953 0.5670 0.6256 1.0
C C12 4 0.3264 0.7020 0.1461 1.0
C C13 4 0.3505 0.6446 0.6585 1.0
C C14 4 0.3989 0.0072 0.1922 1.0
N N15 4 0.2544 0.6285 0.0959 1.0
O O16 4 0.3462 0.0777 0.1576 1.0
O O17 4 0.4463 0.0093 0.7085 1.0
]
|
[0.273,0.21,0.312,0.299,0.36,0.472,0.59,0.551,0.28,0.149,0.203,0.544,0.544,0.595,0.619,0.247,0.371,0.383,0.596,0.602,1.0,0.907,0.715,0.46,0.448,0.445,0.425,0.391,0.345,0.337,0.3,0.29,0.287,0.246,0.232,0.211,0.196,0.189,0.186,0.175]
|
COD
|
2018759
|
CHK3Mo2O13
|
data_[K12Mo8H4C4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
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 [11.1470]
_cell_length_b [5.9850]
_cell_length_c [16.3200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [K3Mo2HCO13]
_chemical_formula_sum '[K12 Mo8 H4 C4 O52]'
_cell_volume [1088.7855]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0657 0.7178 0.4448 1.0
K K1 4 0.0906 0.7506 0.1485 1.0
K K2 4 0.1000 0.7476 0.8535 1.0
Mo Mo3 4 0.2354 0.2102 0.2601 1.0
Mo Mo4 4 0.2362 0.2016 0.5338 1.0
H H5 4 0.0976 0.7265 0.6558 1.0
C C6 4 0.1328 0.6073 0.6521 1.0
O O7 4 0.0793 0.0613 0.5533 1.0
O O8 4 0.0843 0.1807 0.4740 1.0
O O9 4 0.0872 0.3850 0.2502 1.0
O O10 4 0.0942 0.1356 0.7490 1.0
O O11 4 0.1213 0.2436 0.8291 1.0
O O12 4 0.1238 0.4983 0.5875 1.0
O O13 4 0.1405 0.4349 0.0343 1.0
O O14 4 0.1493 0.4248 0.3289 1.0
O O15 4 0.1806 0.9685 0.3001 1.0
O O16 4 0.1903 0.9842 0.9895 1.0
O O17 4 0.1924 0.5565 0.7152 1.0
O O18 4 0.2186 0.4477 0.9615 1.0
O O19 4 0.2202 0.1379 0.1457 1.0
]
|
[0.655,0.655,0.841,0.841,0.765,0.765,0.942,0.717,0.946,0.946,0.942,0.717,0.604,0.55,0.567,0.604,0.429,0.55,0.733,0.266,1.0,0.98,0.877,0.855,0.854,0.845,0.762,0.746,0.738,0.737,0.736,0.717,0.669,0.649,0.632,0.622,0.608,0.6,0.597,0.597]
|
COD
|
2218563
|
C7H11Cl2N3
|
data_[H44C28N12Cl8]
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 [C2/c]
_cell_length_a [4.1779]
_cell_length_b [20.9388]
_cell_length_c [11.6260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C7N3Cl2]
_chemical_formula_sum '[H44 C28 N12 Cl8]'
_cell_volume [1013.2976]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2491 0.8520 1.0
H H1 8 0.1333 0.3884 0.1967 0.75
H H2 8 0.1342 0.3891 0.3006 0.75
H H3 8 0.1600 0.3149 0.9089 1.0
H H4 8 0.1867 0.4022 0.5909 1.0
H H5 8 0.1892 0.4819 0.0942 1.0
C C6 8 0.1109 0.4266 0.6575 1.0
C C7 8 0.1138 0.4928 0.6580 1.0
C C8 4 0.0000 0.3230 0.7500 1.0
C C9 4 0.0000 0.3937 0.7500 1.0
C C10 4 0.0000 0.4752 0.2500 1.0
N N11 8 0.0839 0.2929 0.8463 1.0
N N12 4 0.0000 0.4058 0.2500 1.0
Cl Cl13 8 0.0360 0.1465 0.9263 1.0
]
|
[0.284,0.493,0.296,0.686,0.658,0.661,0.474,0.455,0.319,0.336,0.854,0.339,0.5,0.772,0.764,0.644,0.463,0.589,0.509,0.394,1.0,0.613,0.561,0.494,0.344,0.323,0.311,0.31,0.297,0.278,0.274,0.272,0.255,0.252,0.245,0.244,0.236,0.234,0.204,0.204]
|
COD
|
2205631
|
C6H6IN
|
data_[H18C18I3N3]
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 [P3_2]
_cell_length_a [11.2952]
_cell_length_b [11.2952]
_cell_length_c [4.5325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [H6C6IN]
_chemical_formula_sum '[H18 C18 I3 N3]'
_cell_volume [500.7907]
_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
[
H H0 3 0.0885 0.6693 0.3099 1.0
H H1 3 0.1950 0.4560 0.6067 1.0
H H2 3 0.2110 0.6030 0.5767 1.0
H H3 3 0.3585 0.1382 0.2174 1.0
H H4 3 0.3938 0.3021 0.6326 1.0
H H5 3 0.5904 0.2055 0.0817 1.0
C C6 3 0.0147 0.3497 0.1824 1.0
C C7 3 0.0418 0.5753 0.2232 1.0
C C8 3 0.0834 0.4806 0.3071 1.0
C C9 3 0.4047 0.0911 0.3077 1.0
C C10 3 0.4619 0.3985 0.6873 1.0
C C11 3 0.5396 0.1303 0.2276 1.0
I I12 3 0.0646 0.2014 0.3139 1.0
N N13 3 0.1940 0.5221 0.5004 1.0
]
|
[0.477,0.267,0.28,0.28,0.717,0.376,0.24,0.347,0.174,0.859,0.466,0.304,0.76,0.347,0.5,0.522,0.785,0.66,0.201,0.574,1.0,0.967,0.641,0.618,0.595,0.591,0.586,0.572,0.57,0.567,0.534,0.521,0.521,0.511,0.495,0.489,0.486,0.459,0.448,0.44]
|
COD
|
2019666
|
C5H10N2O3
|
data_[H40C20N8O12]
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 [7.5302]
_cell_length_b [9.5115]
_cell_length_c [9.6855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H10C5N2O3]
_chemical_formula_sum '[H40 C20 N8 O12]'
_cell_volume [693.7094]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0267 0.1804 0.8566 1.0
H H1 4 0.0573 0.3164 0.3449 1.0
H H2 4 0.1386 0.2997 0.0959 1.0
H H3 4 0.1412 0.5664 0.7049 1.0
H H4 4 0.1433 0.9626 0.9449 1.0
H H5 4 0.1652 0.1932 0.5793 1.0
H H6 4 0.1740 0.7005 0.0092 1.0
H H7 4 0.2045 0.7970 0.5073 1.0
H H8 4 0.2290 0.6846 0.1876 1.0
H H9 4 0.2370 0.8207 0.6764 1.0
C C10 4 0.0720 0.8670 0.1384 1.0
C C11 4 0.0908 0.5452 0.4864 1.0
C C12 4 0.1012 0.6334 0.6187 1.0
C C13 4 0.1259 0.9346 0.2764 1.0
C C14 4 0.2105 0.7558 0.1014 1.0
N N15 4 0.0545 0.9649 0.0249 1.0
N N16 4 0.2346 0.7440 0.5994 1.0
O O17 4 0.0696 0.8754 0.3829 1.0
O O18 4 0.2100 0.5502 0.4007 1.0
O O19 4 0.2303 0.0365 0.2761 1.0
]
|
[0.841,0.878,0.914,0.207,0.465,0.695,0.282,0.897,0.664,0.646,0.943,0.925,0.631,0.506,0.649,0.813,0.633,0.699,0.843,0.672,1.0,0.928,0.764,0.648,0.625,0.6,0.56,0.545,0.533,0.5,0.441,0.44,0.409,0.394,0.389,0.383,0.374,0.351,0.334,0.32]
|
COD
|
2234776
|
C10H4O2S2
|
data_[H8C20S4O4]
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_1/c]
_cell_length_a [5.6402]
_cell_length_b [5.7745]
_cell_length_c [14.0593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C5SO]
_chemical_formula_sum '[H8 C20 S4 O4]'
_cell_volume [440.0029]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1025 0.0467 0.2286 1.0
H H1 4 0.2795 0.0174 0.9120 1.0
C C2 4 0.0782 0.1947 0.4539 1.0
C C3 4 0.0888 0.5712 0.6824 1.0
C C4 4 0.1346 0.1035 0.8983 1.0
C C5 4 0.1533 0.6023 0.0844 1.0
C C6 4 0.2505 0.0981 0.5431 1.0
S S7 4 0.3220 0.7407 0.1877 1.0
O O8 4 0.4583 0.1780 0.5801 1.0
]
|
[0.263,0.199,0.298,0.346,0.225,0.563,0.603,0.34,0.614,0.426,0.434,0.344,0.396,0.507,0.431,0.572,0.4,0.526,0.299,0.263,1.0,0.549,0.524,0.441,0.389,0.382,0.369,0.3,0.29,0.24,0.224,0.214,0.212,0.205,0.204,0.199,0.197,0.184,0.184,0.173]
|
COD
|
2217294
|
C14H12N2O4
|
data_[H24C28N4O8]
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 [8.3816]
_cell_length_b [6.2909]
_cell_length_c [12.9655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7NO2]
_chemical_formula_sum '[H24 C28 N4 O8]'
_cell_volume [628.9385]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0501 0.1895 0.9263 1.0
H H1 4 0.0897 0.1128 0.7640 1.0
H H2 4 0.1712 0.0114 0.5266 1.0
H H3 4 0.2514 0.1646 0.2029 1.0
H H4 4 0.3877 0.6557 0.7270 1.0
H H5 4 0.4914 0.6229 0.4133 1.0
C C6 4 0.1153 0.2198 0.4016 1.0
C C7 4 0.1391 0.2345 0.8047 1.0
C C8 4 0.1877 0.0410 0.4612 1.0
C C9 4 0.2352 0.1325 0.2682 1.0
C C10 4 0.2866 0.5989 0.9261 1.0
C C11 4 0.3086 0.5497 0.8279 1.0
C C12 4 0.3570 0.7109 0.4958 1.0
N N13 4 0.4652 0.5894 0.4691 1.0
O O14 4 0.3202 0.6612 0.5758 1.0
O O15 4 0.4057 0.6820 0.7925 1.0
]
|
[0.393,0.279,0.177,0.345,0.443,0.357,0.177,0.642,0.418,0.449,0.75,0.449,0.333,0.592,0.294,0.834,0.291,0.357,0.531,0.832,1.0,0.564,0.535,0.39,0.281,0.268,0.211,0.185,0.18,0.172,0.135,0.134,0.126,0.106,0.101,0.094,0.094,0.087,0.079,0.075]
|
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