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
|
2234912
|
C2H9IN2
|
data_[H72C16I8N16]
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 [Pbca]
_cell_length_a [8.1380]
_cell_length_b [8.6259]
_cell_length_c [16.7854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C2IN2]
_chemical_formula_sum '[H72 C16 I8 N16]'
_cell_volume [1178.2944]
_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 0.0020 0.0730 0.4152 1.0
H H1 8 0.0130 0.5420 0.6523 1.0
H H2 8 0.0610 0.1310 0.7881 1.0
H H3 8 0.0680 0.1610 0.4741 1.0
H H4 8 0.0730 0.2060 0.8666 1.0
H H5 8 0.1770 0.5965 0.4466 1.0
H H6 8 0.1880 0.5730 0.8232 1.0
H H7 8 0.2200 0.5830 0.3077 1.0
H H8 8 0.2290 0.5590 0.9604 1.0
C C9 8 0.2264 0.0081 0.8403 1.0
C C10 8 0.2355 0.0340 0.4261 1.0
I I11 8 0.1537 0.2437 0.6398 1.0
N N12 8 0.0724 0.0998 0.8353 1.0
N N13 8 0.0863 0.1296 0.4277 1.0
]
|
[0.235,0.268,0.285,0.403,0.359,0.64,0.33,0.526,0.465,0.525,0.376,0.229,0.55,0.607,0.426,0.535,0.491,0.532,0.386,0.497,1.0,0.996,0.728,0.626,0.571,0.544,0.505,0.414,0.404,0.402,0.4,0.391,0.377,0.374,0.374,0.343,0.335,0.323,0.304,0.295]
|
COD
|
2237250
|
O12P4RbYb
|
data_[Rb4Yb4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Yb 1.1000 1.7500 1.0840
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2022]
_cell_length_b [8.7975]
_cell_length_c [12.6834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbYb(PO3)4]
_chemical_formula_sum '[Rb4 Yb4 P16 O48]'
_cell_volume [941.4676]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2693 0.0652 0.9577 1.0
Yb Yb1 4 0.1838 0.7275 0.1823 1.0
P P2 4 0.1105 0.0916 0.2578 1.0
P P3 4 0.1743 0.1715 0.6327 1.0
P P4 4 0.3021 0.6123 0.9760 1.0
P P5 4 0.4756 0.0245 0.7205 1.0
O O6 4 0.0230 0.6773 0.2555 1.0
O O7 4 0.0697 0.2434 0.5063 1.0
O O8 4 0.0737 0.5414 0.6749 1.0
O O9 4 0.1294 0.0274 0.6642 1.0
O O10 4 0.2020 0.6717 0.0176 1.0
O O11 4 0.2202 0.2086 0.2444 1.0
O O12 4 0.2319 0.0466 0.4034 1.0
O O13 4 0.3387 0.7147 0.9024 1.0
O O14 4 0.3447 0.1572 0.6552 1.0
O O15 4 0.3659 0.5941 0.6976 1.0
O O16 4 0.4279 0.5858 0.2821 1.0
O O17 4 0.4636 0.5496 0.1006 1.0
]
|
[0.305,0.303,0.352,0.704,0.652,0.294,0.761,0.481,0.493,0.527,0.502,0.652,0.561,0.851,0.559,0.362,0.305,0.652,0.411,0.352,1.0,0.961,0.87,0.741,0.715,0.624,0.612,0.573,0.571,0.539,0.486,0.466,0.46,0.453,0.437,0.421,0.4,0.399,0.387,0.38]
|
COD
|
2205525
|
C10H12CdO7S
|
data_[Cd4H48C40S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9910]
_cell_length_b [5.4860]
_cell_length_c [18.8940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH12C10SO7]
_chemical_formula_sum '[Cd4 H48 C40 S4 O28]'
_cell_volume [1238.8235]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.3024 0.2500 1.0
H H1 8 0.0573 0.2729 0.4948 1.0
H H2 8 0.0660 0.3100 0.6810 1.0
H H3 8 0.1521 0.0101 0.0702 1.0
H H4 8 0.1710 0.3900 0.7070 1.0
H H5 8 0.2427 0.1348 0.9097 1.0
H H6 8 0.2447 0.2928 0.8402 1.0
C C7 8 0.1260 0.0209 0.8307 1.0
C C8 8 0.1350 0.2620 0.4971 1.0
C C9 8 0.1909 0.0940 0.5422 1.0
C C10 8 0.1940 0.4110 0.4562 1.0
C C11 8 0.1964 0.2104 0.8713 1.0
S S12 8 0.1015 0.4219 0.9058 0.5
O O13 8 0.0222 0.0091 0.8360 1.0
O O14 8 0.1017 0.4130 0.7051 1.0
O O15 8 0.1354 0.3940 0.9113 0.5
O O16 8 0.1755 0.1244 0.2918 1.0
]
|
[0.411,0.335,0.356,0.386,0.861,0.843,0.892,0.563,0.802,0.624,0.761,0.689,0.57,0.717,0.461,0.618,0.41,0.209,0.816,0.525,1.0,0.542,0.429,0.385,0.262,0.218,0.214,0.202,0.192,0.189,0.187,0.186,0.186,0.182,0.175,0.174,0.17,0.165,0.164,0.161]
|
COD
|
2224964
|
C6H10ClNO
|
data_[H80C48N8Cl8O8]
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 [18.7760]
_cell_length_b [7.3440]
_cell_length_c [11.1090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C6NClO]
_chemical_formula_sum '[H80 C48 N8 Cl8 O8]'
_cell_volume [1488.5646]
_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 0.0383 0.2471 0.4022 1.0
H H1 8 0.0668 0.4936 0.5560 1.0
H H2 8 0.0768 0.4695 0.8446 1.0
H H3 8 0.0840 0.2264 0.3020 1.0
H H4 8 0.1113 0.3368 0.0295 1.0
H H5 8 0.1188 0.0021 0.4469 1.0
H H6 8 0.1587 0.4702 0.3906 1.0
H H7 8 0.1731 0.0334 0.6475 1.0
H H8 8 0.1853 0.1320 0.4525 1.0
H H9 8 0.2035 0.4433 0.1645 1.0
C C10 8 0.0871 0.2590 0.3877 1.0
C C11 8 0.1102 0.4574 0.4058 1.0
C C12 8 0.1113 0.4688 0.0331 1.0
C C13 8 0.1373 0.1235 0.4704 1.0
C C14 8 0.1470 0.1426 0.6099 1.0
C C15 8 0.1919 0.3048 0.6698 1.0
N N16 8 0.1742 0.4720 0.6295 1.0
Cl Cl17 8 0.0599 0.1440 0.6525 1.0
O O18 8 0.2462 0.2773 0.7548 1.0
]
|
[0.612,0.454,0.244,0.33,0.453,0.954,0.598,0.406,0.369,0.742,0.419,0.555,0.316,0.646,0.552,0.724,0.723,0.493,0.833,0.624,1.0,0.943,0.845,0.828,0.788,0.756,0.519,0.512,0.457,0.412,0.392,0.361,0.35,0.343,0.339,0.323,0.294,0.274,0.273,0.247]
|
COD
|
2203207
|
C4H6N2O3
|
data_[H24C16N8O12]
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 [6.6521]
_cell_length_b [7.9480]
_cell_length_c [10.8480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H6C4N2O3]
_chemical_formula_sum '[H24 C16 N8 O12]'
_cell_volume [573.5434]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0136 0.8399 0.3134 1.0
H H1 4 0.0136 0.0746 0.7563 1.0
H H2 4 0.1294 0.4922 0.8399 1.0
H H3 4 0.1498 0.9694 0.0508 1.0
H H4 4 0.1647 0.5849 0.1583 1.0
H H5 4 0.1762 0.5110 0.5765 1.0
C C6 4 0.1247 0.5588 0.7660 1.0
C C7 4 0.1262 0.3222 0.1690 1.0
C C8 4 0.1470 0.1919 0.0688 1.0
C C9 4 0.2479 0.4866 0.1518 1.0
N N10 4 0.2296 0.1787 0.3638 1.0
N N11 4 0.2473 0.2920 0.2799 1.0
O O12 4 0.1429 0.8025 0.9478 1.0
O O13 4 0.1464 0.0374 0.1112 1.0
O O14 4 0.1558 0.2297 0.9619 1.0
]
|
[0.298,0.312,0.213,0.344,0.372,0.266,0.507,0.248,0.487,0.582,0.42,0.309,0.405,0.323,0.482,0.447,0.402,0.402,0.544,0.662,1.0,0.917,0.608,0.382,0.347,0.301,0.21,0.198,0.149,0.141,0.139,0.137,0.12,0.113,0.111,0.102,0.102,0.098,0.093,0.083]
|
COD
|
2229648
|
C8H5F3O2
|
data_[H20C32O8F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8816]
_cell_length_b [20.6948]
_cell_length_c [7.9697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8O2F3]
_chemical_formula_sum '[H20 C32 O8 F12]'
_cell_volume [758.7413]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1708 0.5357 0.4533 1.0
H H1 4 0.2336 0.1761 0.9922 1.0
H H2 4 0.4044 0.5080 0.8397 1.0
H H3 4 0.4137 0.0897 0.8732 1.0
H H4 4 0.4766 0.2097 0.2833 1.0
C C5 4 0.0595 0.6681 0.9727 1.0
C C6 4 0.0975 0.5889 0.2280 1.0
C C7 4 0.1610 0.0500 0.3755 1.0
C C8 4 0.2044 0.6421 0.1582 1.0
C C9 4 0.2429 0.5709 0.4037 1.0
C C10 4 0.4046 0.1542 0.0626 1.0
C C11 4 0.4515 0.6739 0.2639 1.0
C C12 4 0.4898 0.6029 0.5075 1.0
O O13 4 0.2631 0.0137 0.2750 1.0
O O14 4 0.2658 0.0506 0.5368 1.0
F F15 4 0.0914 0.6297 0.8461 1.0
F F16 4 0.1710 0.7254 0.9510 1.0
F F17 4 0.2257 0.1786 0.5659 1.0
]
|
[0.521,0.398,0.811,0.162,0.688,0.303,0.438,0.806,0.283,0.651,0.427,0.231,0.538,0.484,0.095,0.637,0.81,0.219,0.3,0.657,1.0,0.913,0.443,0.426,0.413,0.363,0.311,0.309,0.3,0.271,0.266,0.264,0.262,0.229,0.227,0.217,0.196,0.186,0.185,0.166]
|
COD
|
2236849
|
C6H8N2
|
data_[H32C24N8]
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 [9.1006]
_cell_length_b [6.2458]
_cell_length_c [10.5598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3N]
_chemical_formula_sum '[H32 C24 N8]'
_cell_volume [589.2925]
_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 0.0502 0.1930 0.5393 1.0
H H1 4 0.0533 0.1230 0.1303 1.0
H H2 4 0.1219 0.5971 0.2196 1.0
H H3 4 0.2758 0.1282 0.9656 1.0
H H4 4 0.3191 0.7419 0.6470 1.0
H H5 4 0.4146 0.1429 0.8980 1.0
H H6 4 0.4172 0.2403 0.5298 1.0
H H7 4 0.4291 0.0651 0.2500 1.0
C C8 4 0.1125 0.6848 0.8626 1.0
C C9 4 0.1656 0.7210 0.2586 1.0
C C10 4 0.2830 0.6838 0.7162 1.0
C C11 4 0.2904 0.0842 0.3784 1.0
C C12 4 0.3483 0.0002 0.2770 1.0
C C13 4 0.3553 0.2189 0.9494 1.0
N N14 4 0.0032 0.2287 0.0905 1.0
N N15 4 0.1733 0.5048 0.9205 1.0
]
|
[0.286,0.247,0.224,0.417,0.588,0.588,0.337,0.247,0.399,0.588,0.461,0.357,0.317,0.224,0.875,0.158,0.221,0.638,0.448,0.356,1.0,0.442,0.364,0.347,0.273,0.273,0.27,0.266,0.195,0.187,0.175,0.162,0.157,0.153,0.146,0.144,0.14,0.138,0.134,0.13]
|
COD
|
2311082
|
C6H5NO2
|
data_[H20C24N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3030]
_cell_length_b [11.6930]
_cell_length_c [7.3300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6NO2]
_chemical_formula_sum '[H20 C24 N4 O8]'
_cell_volume [573.2357]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0172 0.2022 0.2541 1.0
H H1 4 0.1150 0.5290 0.8000 1.0
H H2 4 0.3081 0.7215 0.1179 1.0
H H3 4 0.4826 0.6056 0.6339 1.0
H H4 4 0.4880 0.5517 0.1327 1.0
C C5 4 0.1340 0.0751 0.7940 1.0
C C6 4 0.1520 0.2075 0.2800 1.0
C C7 4 0.2490 0.1824 0.8080 1.0
C C8 4 0.4400 0.1198 0.3400 1.0
C C9 4 0.4420 0.7229 0.1390 1.0
C C10 4 0.4530 0.1760 0.8480 1.0
N N11 4 0.2640 0.1104 0.2920 1.0
O O12 4 0.0550 0.5870 0.7460 1.0
O O13 4 0.1980 0.5146 0.3030 1.0
]
|
[0.697,0.729,0.224,0.746,0.567,0.872,0.866,0.614,0.991,0.83,0.747,0.391,0.538,0.666,0.877,0.455,0.634,0.53,0.715,0.419,1.0,0.692,0.634,0.489,0.386,0.35,0.335,0.233,0.163,0.142,0.125,0.122,0.122,0.115,0.107,0.102,0.099,0.094,0.091,0.089]
|
COD
|
2022133
|
C6H10F2N2O
|
data_[H20C12N4O2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.9253]
_cell_length_b [5.9962]
_cell_length_c [8.4330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H10C6N2OF2]
_chemical_formula_sum '[H20 C12 N4 O2 F4]'
_cell_volume [367.3698]
_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 0.3310 0.1200 0.9768 1.0
H H1 4 0.3690 0.6210 0.6778 1.0
H H2 2 0.0467 0.2500 0.0097 1.0
H H3 2 0.0803 0.2500 0.5567 1.0
H H4 2 0.2100 0.7500 0.7060 1.0
H H5 2 0.2550 0.2500 0.3699 1.0
H H6 2 0.3620 0.2500 0.8270 1.0
H H7 2 0.3984 0.7500 0.4078 1.0
C C8 2 0.0089 0.2500 0.6243 1.0
C C9 2 0.0943 0.2500 0.8039 1.0
C C10 2 0.1812 0.7500 0.4549 1.0
C C11 2 0.1994 0.7500 0.1767 1.0
C C12 2 0.2893 0.7500 0.6466 1.0
C C13 2 0.2973 0.2500 0.9042 1.0
N N14 2 0.0095 0.7500 0.1038 1.0
N N15 2 0.2775 0.7500 0.3558 1.0
O O16 2 0.2898 0.7500 0.0894 1.0
F F17 2 0.1383 0.2500 0.2366 1.0
F F18 2 0.3613 0.2500 0.5087 1.0
]
|
[0.558,0.22,0.901,0.878,0.504,0.493,0.691,0.678,0.622,0.384,0.571,0.666,0.622,0.555,0.811,0.336,0.432,0.305,0.959,0.935,1.0,0.393,0.373,0.364,0.343,0.338,0.322,0.286,0.273,0.271,0.265,0.262,0.259,0.254,0.246,0.23,0.229,0.222,0.192,0.191]
|
COD
|
2225013
|
C3H3AgN4O2
|
data_[Ag2H6C6N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1584]
_cell_length_b [7.7805]
_cell_length_c [7.8711]
_cell_angle_alpha [109.4000]
_cell_angle_beta [98.8700]
_cell_angle_gamma [104.8500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgH3C3(N2O)2]
_chemical_formula_sum '[Ag2 H6 C6 N8 O4]'
_cell_volume [277.9177]
_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 0.3881 0.1944 0.0508 1.0
H H1 2 0.1368 0.1710 0.5545 1.0
H H2 2 0.1964 0.3719 0.5373 1.0
H H3 2 0.2225 0.8978 0.2455 1.0
C C4 2 0.0509 0.2615 0.5323 1.0
C C5 2 0.1556 0.8355 0.6626 1.0
C C6 2 0.2190 0.7746 0.2354 1.0
N N7 2 0.0880 0.6757 0.3230 1.0
N N8 2 0.1280 0.5054 0.2752 1.0
N N9 2 0.2839 0.5027 0.1604 1.0
N N10 2 0.3440 0.6678 0.1303 1.0
O O11 2 0.0719 0.9361 0.7918 1.0
O O12 2 0.3805 0.8051 0.6773 1.0
]
|
[0.266,0.276,0.297,0.388,0.313,0.348,0.292,0.364,0.397,0.524,0.286,0.473,0.507,0.433,0.42,0.387,0.475,0.61,0.451,0.761,1.0,0.865,0.833,0.786,0.763,0.609,0.527,0.517,0.514,0.445,0.417,0.413,0.4,0.395,0.39,0.372,0.365,0.365,0.345,0.343]
|
COD
|
2019897
|
C9H13N3O4
|
data_[H52C36N12O16]
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 [Pbcm]
_cell_length_a [4.1667]
_cell_length_b [12.6657]
_cell_length_c [20.3238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [H13C9N3O4]
_chemical_formula_sum '[H52 C36 N12 O16]'
_cell_volume [1072.5717]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0120 0.5379 0.6164 1.0
H H1 8 0.1320 0.1533 0.7132 1.0
H H2 8 0.2320 0.1445 0.0261 1.0
H H3 8 0.2680 0.7443 0.0380 1.0
H H4 8 0.4440 0.1172 0.1513 1.0
H H5 8 0.4610 0.5850 0.0018 1.0
H H6 4 0.3800 0.6920 0.2500 1.0
C C7 8 0.2530 0.1327 0.5730 1.0
C C8 8 0.3857 0.0864 0.1921 1.0
C C9 8 0.4034 0.1484 0.5061 1.0
C C10 4 0.1154 0.5414 0.7500 1.0
C C11 4 0.4039 0.7500 0.0000 1.0
C C12 4 0.4894 0.1326 0.2500 1.0
N N13 8 0.2000 0.0002 0.1912 1.0
N N14 4 0.0630 0.1291 0.7500 1.0
O O15 8 0.0812 0.0450 0.5761 1.0
O O16 8 0.2865 0.1930 0.6188 1.0
]
|
[0.424,0.249,0.213,0.379,0.289,0.83,0.284,0.338,0.288,0.183,0.641,0.399,0.377,0.644,0.194,0.395,0.335,0.681,0.427,0.523,1.0,0.969,0.827,0.766,0.682,0.631,0.604,0.547,0.519,0.475,0.368,0.352,0.331,0.274,0.273,0.259,0.253,0.245,0.238,0.238]
|
COD
|
2020299
|
C8H6N4OS
|
data_[H24C32S4N16O4]
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_12_12_1]
_cell_length_a [3.7097]
_cell_length_b [9.5406]
_cell_length_c [22.8410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H6C8SN4O]
_chemical_formula_sum '[H24 C32 S4 N16 O4]'
_cell_volume [808.4061]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1235 0.5112 0.3285 1.0
H H1 4 0.1561 0.0647 0.4875 1.0
H H2 4 0.1743 0.7399 0.7936 1.0
H H3 4 0.2075 0.1648 0.0165 1.0
H H4 4 0.2121 0.2865 0.8121 1.0
H H5 4 0.2429 0.2453 0.5529 1.0
C C6 4 0.0233 0.4960 0.3662 1.0
C C7 4 0.0317 0.1108 0.0978 1.0
C C8 4 0.0401 0.7590 0.3854 1.0
C C9 4 0.1696 0.0884 0.0424 1.0
C C10 4 0.1743 0.8394 0.7947 1.0
C C11 4 0.1945 0.8471 0.0646 1.0
C C12 4 0.2235 0.0799 0.8140 1.0
C C13 4 0.2492 0.0461 0.5254 1.0
S S14 4 0.1493 0.0685 0.3521 1.0
N N15 4 0.0409 0.9145 0.7530 1.0
N N16 4 0.0574 0.8648 0.1180 1.0
N N17 4 0.0688 0.0570 0.7640 1.0
N N18 4 0.2141 0.7846 0.3335 1.0
O O19 4 0.0560 0.3558 0.0831 1.0
]
|
[0.297,0.319,0.286,0.201,0.439,0.345,0.172,0.634,0.611,0.595,0.595,0.44,0.502,0.989,0.207,0.639,0.655,0.771,0.66,0.338,1.0,0.761,0.624,0.413,0.338,0.228,0.197,0.19,0.183,0.158,0.156,0.15,0.14,0.133,0.13,0.126,0.125,0.122,0.121,0.118]
|
COD
|
2234761
|
C16H16N2O2S2
|
data_[H64C64S8N8O8]
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 [15.2860]
_cell_length_b [9.7849]
_cell_length_c [11.5970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C8SNO]
_chemical_formula_sum '[H64 C64 S8 N8 O8]'
_cell_volume [1654.9131]
_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 0.0446 0.2887 0.4530 1.0
H H1 8 0.0765 0.4159 0.7607 1.0
H H2 8 0.1107 0.4038 0.1549 1.0
H H3 8 0.1341 0.2328 0.4301 1.0
H H4 8 0.1407 0.3438 0.5298 1.0
H H5 8 0.1782 0.0507 0.9932 1.0
H H6 8 0.1798 0.3449 0.9369 1.0
H H7 8 0.2486 0.2071 0.7739 1.0
C C8 8 0.0412 0.1361 0.6213 1.0
C C9 8 0.1077 0.2649 0.4905 1.0
C C10 8 0.1329 0.4597 0.7893 1.0
C C11 8 0.1533 0.4328 0.2261 1.0
C C12 8 0.1946 0.4168 0.8937 1.0
C C13 8 0.1996 0.0872 0.6274 1.0
C C14 8 0.2207 0.0204 0.0640 1.0
C C15 8 0.2377 0.3668 0.2681 1.0
S S16 8 0.0606 0.0028 0.2312 1.0
N N17 8 0.1133 0.1572 0.5798 1.0
O O18 8 0.0297 0.2000 0.9101 1.0
]
|
[0.277,0.493,0.188,0.941,0.276,0.486,0.243,0.135,0.339,0.549,0.676,0.244,0.137,0.874,0.261,0.685,0.448,0.972,0.659,0.27,1.0,0.813,0.753,0.687,0.555,0.488,0.466,0.453,0.445,0.429,0.403,0.402,0.398,0.395,0.378,0.36,0.343,0.325,0.31,0.3]
|
COD
|
2105098
|
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 [4.8235]
_cell_length_b [8.8863]
_cell_length_c [10.2677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C3NO3]
_chemical_formula_sum '[H28 C12 N4 O12]'
_cell_volume [423.6857]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0983 0.6104 0.1608 1.0
H H1 4 0.1953 0.7018 0.0643 1.0
H H2 4 0.1964 0.5628 0.4100 1.0
H H3 4 0.3785 0.5828 0.1381 1.0
H H4 4 0.3851 0.2430 0.5510 1.0
H H5 4 0.3988 0.0996 0.1216 1.0
H H6 4 0.4509 0.1924 0.7706 1.0
C C7 4 0.1664 0.6133 0.7561 1.0
C C8 4 0.3835 0.7387 0.7519 1.0
C C9 4 0.4891 0.6878 0.3870 1.0
N N10 4 0.2506 0.6533 0.1429 1.0
O O11 4 0.0712 0.1178 0.8317 1.0
O O12 4 0.2478 0.5153 0.8464 1.0
O O13 4 0.2607 0.6443 0.4418 1.0
]
|
[0.47,0.397,0.336,0.467,0.35,0.431,0.306,0.548,0.451,0.343,0.309,0.502,0.427,0.568,0.474,0.463,0.955,0.759,0.423,0.976,1.0,0.721,0.687,0.626,0.592,0.516,0.49,0.459,0.424,0.411,0.409,0.359,0.345,0.345,0.251,0.228,0.216,0.211,0.2,0.195]
|
COD
|
4106784
|
D15Ga5Rb8
|
data_[Rb64Ga40H120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [16.7631]
_cell_length_b [16.7631]
_cell_length_c [16.7631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Rb8(GaH3)5]
_chemical_formula_sum '[Rb64 Ga40 H120]'
_cell_volume [4710.4819]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 48 0.0000 0.0000 0.1735 1.0
Rb Rb1 16 0.1250 0.1250 0.6250 1.0
Ga Ga2 32 0.0846 0.0846 0.4154 1.0
Ga Ga3 8 0.0000 0.0000 0.5000 1.0
H H4 96 0.0669 0.0892 0.3250 1.0
H H5 16 0.1250 0.1250 0.1250 1.0
H H6 8 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
|
2217607
|
C7H5Cl3O
|
data_[H20C28Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.7538]
_cell_length_b [3.9846]
_cell_length_c [16.1448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0653]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7Cl3O]
_chemical_formula_sum '[H20 C28 Cl12 O4]'
_cell_volume [821.4189]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0270 0.2159 0.1753 1.0
H H1 4 0.0380 0.5988 0.4341 1.0
H H2 4 0.0386 0.0844 0.5951 1.0
H H3 4 0.3826 0.0753 0.4273 1.0
H H4 4 0.4168 0.0295 0.7126 1.0
C C5 4 0.0284 0.1940 0.1155 1.0
C C6 4 0.2108 0.0887 0.1966 1.0
C C7 4 0.2538 0.0242 0.2940 1.0
C C8 4 0.2732 0.2439 0.6675 1.0
C C9 4 0.3547 0.1209 0.3611 1.0
C C10 4 0.3749 0.1436 0.7331 1.0
C C11 4 0.4134 0.2142 0.8287 1.0
Cl Cl12 4 0.1786 0.6827 0.8329 1.0
Cl Cl13 4 0.2243 0.1566 0.5477 1.0
Cl Cl14 4 0.4589 0.5912 0.5892 1.0
O O15 4 0.1135 0.5249 0.6306 1.0
]
|
[0.511,0.522,0.792,0.587,0.356,0.798,0.437,0.437,0.91,0.283,0.824,0.328,0.832,0.68,0.99,0.824,0.311,0.535,0.527,0.68,1.0,0.644,0.641,0.563,0.526,0.477,0.465,0.445,0.419,0.419,0.395,0.393,0.356,0.352,0.326,0.315,0.314,0.28,0.221,0.205]
|
COD
|
2239698
|
C6H10Cl6N4S2Sn
|
data_[Sn2H20C12S4N8Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
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 [P2_1/c]
_cell_length_a [7.9185]
_cell_length_b [8.6737]
_cell_length_c [12.8952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH10C6S2(N2Cl3)2]
_chemical_formula_sum '[Sn2 H20 C12 S4 N8 Cl12]'
_cell_volume [867.4971]
_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
[
Sn Sn0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0479 0.1619 0.0549 1.0
H H2 4 0.0833 0.1430 0.1692 1.0
H H3 4 0.0858 0.6943 0.3858 1.0
H H4 4 0.1130 0.7264 0.1600 1.0
H H5 4 0.3697 0.5939 0.1497 1.0
C C6 4 0.0783 0.1577 0.6269 1.0
C C7 4 0.1197 0.6204 0.1507 1.0
C C8 4 0.2638 0.5453 0.1452 1.0
S S9 4 0.0533 0.5035 0.8614 1.0
N N10 4 0.0268 0.1990 0.1154 1.0
N N11 4 0.2410 0.1125 0.6321 1.0
Cl Cl12 4 0.2369 0.1191 0.9052 1.0
Cl Cl13 4 0.3641 0.5397 0.6502 1.0
Cl Cl14 4 0.4012 0.7488 0.9274 1.0
]
|
[0.314,0.176,0.381,0.4,0.364,0.314,0.533,0.534,0.448,0.426,0.66,0.198,0.227,0.22,0.614,0.541,0.51,0.617,0.442,0.496,1.0,0.566,0.565,0.527,0.428,0.388,0.383,0.375,0.358,0.348,0.335,0.333,0.33,0.326,0.321,0.315,0.312,0.311,0.31,0.29]
|
COD
|
2201632
|
C12H30N2O7
|
data_[H90C36N6O21]
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 [R3]
_cell_length_a [12.0650]
_cell_length_b [12.0650]
_cell_length_c [9.6330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [H30C12N2O7]
_chemical_formula_sum '[H90 C36 N6 O21]'
_cell_volume [1214.3583]
_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 9 0.0195 0.1409 0.5367 1.0
H H1 9 0.0295 0.4372 0.4152 1.0
H H2 9 0.0313 0.1388 0.9000 1.0
H H3 9 0.0617 0.6797 0.9300 1.0
H H4 9 0.0823 0.8399 0.3514 1.0
H H5 9 0.0827 0.8388 0.7046 1.0
H H6 9 0.1383 0.0716 0.1363 1.0
H H7 9 0.1442 0.3423 0.1826 1.0
H H8 9 0.1899 0.0937 0.8071 1.0
H H9 9 0.1914 0.0595 0.2839 1.0
C C10 9 0.0382 0.8100 0.2610 1.0
C C11 9 0.0721 0.2268 0.7095 1.0
C C12 9 0.1193 0.0037 0.8048 1.0
C C13 9 0.1352 0.0859 0.2371 1.0
N N14 3 0.0000 0.0000 0.2867 1.0
N N15 3 0.0000 0.0000 0.7596 1.0
O O16 9 0.0195 0.2048 0.5712 1.0
O O17 9 0.0531 0.5365 0.8188 1.0
O O18 3 0.0000 0.0000 0.4344 1.0
]
|
[0.436,0.599,0.35,0.546,0.423,0.798,0.467,0.27,0.79,0.777,0.439,0.423,0.599,0.554,0.943,0.723,0.777,0.697,0.956,0.821,1.0,0.808,0.806,0.659,0.647,0.539,0.532,0.512,0.405,0.332,0.33,0.301,0.223,0.195,0.19,0.186,0.185,0.174,0.173,0.172]
|
COD
|
2233922
|
C4H10ClNO2
|
data_[H40C16N4Cl4O8]
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 [9.8469]
_cell_length_b [5.3263]
_cell_length_c [13.2804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C4NClO2]
_chemical_formula_sum '[H40 C16 N4 Cl4 O8]'
_cell_volume [687.0444]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0483 0.1506 0.1274 1.0
H H1 4 0.0494 0.0763 0.6406 1.0
H H2 4 0.0839 0.2420 0.7310 1.0
H H3 4 0.2431 0.5756 0.6005 1.0
H H4 4 0.2449 0.1399 0.5888 1.0
H H5 4 0.2597 0.6944 0.9303 1.0
H H6 4 0.2864 0.1156 0.7091 1.0
H H7 4 0.3578 0.6028 0.3997 1.0
H H8 4 0.3933 0.0251 0.1477 1.0
H H9 4 0.4158 0.6883 0.9776 1.0
C C10 4 0.2381 0.2166 0.6533 1.0
C C11 4 0.2951 0.0211 0.1555 1.0
C C12 4 0.3501 0.7257 0.9182 1.0
C C13 4 0.3742 0.5662 0.8306 1.0
N N14 4 0.0898 0.2208 0.6635 1.0
Cl Cl15 4 0.0759 0.2260 0.9018 1.0
O O16 4 0.2783 0.6117 0.7476 1.0
O O17 4 0.4662 0.0835 0.3313 1.0
]
|
[0.385,0.594,0.356,0.486,0.594,0.275,0.438,0.859,0.582,0.424,0.399,0.203,0.655,0.612,0.509,0.745,0.997,0.764,0.682,0.845,1.0,0.737,0.712,0.637,0.593,0.547,0.54,0.521,0.454,0.391,0.377,0.306,0.262,0.252,0.249,0.237,0.218,0.216,0.21,0.204]
|
COD
|
2228182
|
C4H12CoN2O6S2
|
data_[Co2H24C8S4N4O12]
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
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 [5.1390]
_cell_length_b [8.2780]
_cell_length_c [12.1792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH12C4S2(NO3)2]
_chemical_formula_sum '[Co2 H24 C8 S4 N4 O12]'
_cell_volume [494.9800]
_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
[
Co Co0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0445 0.7498 0.2822 1.0
H H2 4 0.0760 0.2080 0.5480 1.0
H H3 4 0.1020 0.7100 0.0600 1.0
H H4 4 0.2915 0.5771 0.9423 1.0
H H5 4 0.3310 0.6868 0.7816 1.0
H H6 4 0.4644 0.7317 0.9904 1.0
C C7 4 0.2380 0.7433 0.3218 1.0
C C8 4 0.2882 0.6942 0.9429 1.0
S S9 4 0.3473 0.5422 0.3133 1.0
N N10 4 0.0746 0.7500 0.4925 1.0
O O11 4 0.2261 0.0572 0.8848 1.0
O O12 4 0.2540 0.0020 0.6929 1.0
O O13 4 0.3556 0.0417 0.1430 1.0
]
|
[0.3,0.486,0.299,0.238,0.52,0.268,0.391,0.146,0.624,0.371,0.618,0.437,0.783,0.563,0.83,0.341,0.457,0.562,0.616,0.733,1.0,0.984,0.745,0.684,0.593,0.573,0.56,0.505,0.504,0.445,0.39,0.34,0.334,0.331,0.329,0.327,0.314,0.305,0.3,0.285]
|
COD
|
2014561
|
AlGdO3
|
data_[Gd4Al4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3049]
_cell_length_b [7.4485]
_cell_length_c [5.2537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GdAlO3]
_chemical_formula_sum '[Gd4 Al4 O12]'
_cell_volume [207.5923]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0378 0.7500 0.4919 1.0
Al Al1 4 0.0000 0.0000 0.0000 1.0
O O2 8 0.2150 0.0382 0.7153 1.0
O O3 4 0.0139 0.2500 0.0721 1.0
]
|
[0.789,0.467,0.265,0.444,0.464,0.379,0.594,0.543,0.542,0.846,0.957,0.902,0.375,0.23,0.722,0.837,0.798,0.677,0.446,0.832,1.0,0.922,0.848,0.848,0.802,0.795,0.751,0.751,0.75,0.75,0.718,0.701,0.639,0.61,0.58,0.568,0.563,0.535,0.516,0.502]
|
COD
|
2210420
|
C11H6O4
|
data_[H12C22O8]
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 [7.9892]
_cell_length_b [8.0899]
_cell_length_c [8.2075]
_cell_angle_alpha [67.0890]
_cell_angle_beta [83.8710]
_cell_angle_gamma [62.7380]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C11O4]
_chemical_formula_sum '[H12 C22 O8]'
_cell_volume [432.6808]
_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 0.0041 0.6173 0.1091 1.0
H H1 2 0.3078 0.9424 0.9103 1.0
H H2 2 0.3115 0.2575 0.9705 1.0
H H3 2 0.3549 0.6732 0.5249 1.0
H H4 2 0.3693 0.7878 0.8168 1.0
H H5 2 0.4893 0.4007 0.7884 1.0
C C6 2 0.0101 0.1379 0.6160 1.0
C C7 2 0.0168 0.3949 0.3418 1.0
C C8 2 0.0490 0.9911 0.2363 1.0
C C9 2 0.0669 0.4415 0.8170 1.0
C C10 2 0.0901 0.6941 0.5461 1.0
C C11 2 0.1921 0.0762 0.6536 1.0
C C12 2 0.2199 0.3161 0.3874 1.0
C C13 2 0.2553 0.3669 0.8642 1.0
C C14 2 0.2657 0.9062 0.8286 1.0
C C15 2 0.2822 0.6157 0.5971 1.0
C C16 2 0.3619 0.4532 0.7549 1.0
O O17 2 0.1032 0.8731 0.8861 1.0
O O18 2 0.2004 0.9921 0.2133 1.0
O O19 2 0.3018 0.1543 0.5506 1.0
O O20 2 0.3240 0.3771 0.2990 1.0
]
|
[0.313,0.293,0.246,0.607,0.139,0.544,0.647,0.246,0.452,0.41,0.34,0.265,0.262,0.13,0.275,0.28,0.337,0.574,0.424,0.261,1.0,0.401,0.171,0.165,0.153,0.103,0.102,0.084,0.08,0.074,0.074,0.069,0.066,0.063,0.062,0.062,0.055,0.055,0.053,0.052]
|
COD
|
2201512
|
C3KO10U
|
data_[K4U4C12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
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 [5.3946]
_cell_length_b [19.4774]
_cell_length_c [9.6278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KUC3O10]
_chemical_formula_sum '[K4 U4 C12 O40]'
_cell_volume [924.8444]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0104 0.5995 0.8988 0.5
K K1 4 0.1184 0.0992 0.6065 0.5
U U2 4 0.0552 0.1659 0.0095 1.0
C C3 4 0.1402 0.5028 0.5634 1.0
C C4 4 0.4004 0.7136 0.1870 1.0
C C5 4 0.4690 0.7244 0.7919 1.0
O O6 4 0.1281 0.6670 0.3754 1.0
O O7 4 0.1665 0.5326 0.2083 1.0
O O8 4 0.1982 0.7189 0.0645 1.0
O O9 4 0.2250 0.5615 0.6074 1.0
O O10 4 0.2442 0.1599 0.8965 1.0
O O11 4 0.2617 0.0526 0.1130 1.0
O O12 4 0.3103 0.6746 0.7494 1.0
O O13 4 0.3207 0.2279 0.5894 1.0
O O14 4 0.4427 0.1634 0.2652 1.0
O O15 4 0.4568 0.0692 0.4936 1.0
]
|
[0.374,0.945,0.388,0.468,0.732,0.342,0.7,0.795,0.905,0.428,0.63,0.101,0.575,0.771,0.583,0.575,0.885,0.894,0.787,0.678,1.0,0.992,0.979,0.956,0.889,0.873,0.851,0.795,0.709,0.652,0.651,0.626,0.613,0.58,0.541,0.53,0.521,0.508,0.501,0.499]
|
COD
|
2243891
|
H12LiNa3O14S2
|
data_[Na18Li6H72S12O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.4006]
_cell_length_b [8.4006]
_cell_length_c [30.1110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Na3LiH12(SO7)2]
_chemical_formula_sum '[Na18 Li6 H72 S12 O84]'
_cell_volume [1840.2483]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 18 0.0313 0.2658 0.5606 1.0
Li Li1 6 0.0000 0.0000 0.3206 1.0
H H2 18 0.0223 0.3447 0.7682 1.0
H H3 18 0.0407 0.2763 0.3538 1.0
H H4 18 0.1060 0.7470 0.4894 1.0
H H5 18 0.1443 0.4547 0.7942 1.0
S S6 6 0.0000 0.0000 0.2098 1.0
S S7 6 0.0000 0.0000 0.4590 1.0
O O8 18 0.0590 0.1873 0.9424 1.0
O O9 18 0.1241 0.6964 0.2685 1.0
O O10 18 0.1454 0.7161 0.5100 1.0
O O11 18 0.1783 0.1487 0.6928 1.0
O O12 6 0.0000 0.0000 0.0079 1.0
O O13 6 0.0000 0.0000 0.2579 1.0
]
|
[0.925,0.952,0.609,0.907,0.517,0.659,0.997,0.933,0.722,0.984,0.912,0.645,0.824,0.904,0.528,0.615,0.755,0.819,0.858,0.947,1.0,0.676,0.651,0.638,0.632,0.602,0.589,0.588,0.554,0.547,0.545,0.527,0.522,0.49,0.479,0.464,0.328,0.271,0.267,0.244]
|
COD
|
1560914
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7400]
_cell_length_b [8.9860]
_cell_length_c [13.0400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1024.1308]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2229 0.6899 0.5001 1.0
P P1 4 0.0037 0.0023 0.7981 1.0
P P2 4 0.1850 0.2449 0.0014 1.0
P P3 4 0.2627 0.0494 0.6657 1.0
P P4 4 0.2639 0.0485 0.3359 1.0
P P5 4 0.4991 0.0005 0.8276 1.0
O O6 4 0.0311 0.1891 0.5054 1.0
O O7 4 0.0840 0.6122 0.6500 1.0
O O8 4 0.0888 0.6211 0.3530 1.0
O O9 4 0.1014 0.0820 0.2867 1.0
O O10 4 0.1180 0.0891 0.7243 1.0
O O11 4 0.2094 0.0824 0.0011 1.0
O O12 4 0.2670 0.5923 0.1123 1.0
O O13 4 0.2778 0.5984 0.8862 1.0
O O14 4 0.2809 0.1878 0.5933 1.0
O O15 4 0.2886 0.1888 0.4052 1.0
O O16 4 0.3842 0.0801 0.7475 1.0
O O17 4 0.3898 0.0837 0.2521 1.0
O O18 4 0.4185 0.6194 0.6184 1.0
O O19 4 0.4191 0.6182 0.3842 1.0
]
|
[0.267,0.272,0.272,0.34,0.461,0.565,0.459,0.565,0.518,0.518,0.667,0.627,0.667,0.667,0.475,0.697,0.902,0.648,0.902,0.882,1.0,0.836,0.736,0.699,0.639,0.605,0.558,0.534,0.529,0.508,0.447,0.443,0.443,0.441,0.433,0.372,0.361,0.35,0.347,0.338]
|
COD
|
2207687
|
AsCs3H2OSe4
|
data_[Cs12As4Se16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9940]
_cell_length_b [10.5410]
_cell_length_c [15.6678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.8814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3AsSe4O]
_chemical_formula_sum '[Cs12 As4 Se16 O4]'
_cell_volume [1302.7560]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1625 0.0191 0.4522 1.0
Cs Cs1 4 0.2684 0.5644 0.4459 1.0
Cs Cs2 4 0.3064 0.6572 0.7156 1.0
As As3 4 0.2206 0.2293 0.7342 1.0
Se Se4 4 0.0252 0.2137 0.7675 1.0
Se Se5 4 0.0968 0.1767 0.0676 1.0
Se Se6 4 0.3179 0.0288 0.7378 1.0
Se Se7 4 0.4452 0.1496 0.3699 1.0
O O8 4 0.4394 0.2170 0.0614 1.0
]
|
[0.31,0.305,0.413,0.587,0.299,0.547,0.488,0.503,0.306,0.321,0.605,0.655,0.246,0.323,0.489,0.319,0.385,0.615,0.25,0.614,1.0,0.533,0.467,0.387,0.357,0.351,0.339,0.304,0.294,0.287,0.272,0.256,0.248,0.243,0.23,0.223,0.22,0.21,0.204,0.202]
|
COD
|
4320499
|
NiO
|
data_[Ni4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.1958]
_cell_length_b [4.1958]
_cell_length_c [4.1958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NiO]
_chemical_formula_sum '[Ni4 O4]'
_cell_volume [73.8670]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
O O1 4 0.0000 0.0000 0.5000 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2206022
|
Cd3O9Si3
|
data_[Cd12Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9463]
_cell_length_b [7.2563]
_cell_length_c [15.0697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdSiO3]
_chemical_formula_sum '[Cd12 Si12 O36]'
_cell_volume [756.9258]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0123 0.1239 0.7485 1.0
Cd Cd1 4 0.2496 0.6279 0.0987 1.0
Cd Cd2 4 0.2537 0.1199 0.1015 1.0
Si Si3 4 0.2385 0.1612 0.4101 1.0
Si Si4 4 0.2394 0.5902 0.4106 1.0
Si Si5 4 0.4539 0.6233 0.8014 1.0
O O6 4 0.0428 0.6305 0.3491 1.0
O O7 4 0.0431 0.1232 0.3463 1.0
O O8 4 0.2259 0.1201 0.5132 1.0
O O9 4 0.2314 0.6289 0.5148 1.0
O O10 4 0.2977 0.1239 0.9004 1.0
O O11 4 0.3046 0.6241 0.7141 1.0
O O12 4 0.3173 0.1255 0.7045 1.0
O O13 4 0.4158 0.6982 0.3667 1.0
O O14 4 0.4167 0.0551 0.3659 1.0
]
|
[0.338,0.466,0.781,0.708,0.587,0.325,0.606,0.647,0.729,0.398,0.603,0.844,0.305,0.374,0.76,0.572,0.408,0.845,0.733,0.408,1.0,0.543,0.541,0.49,0.483,0.469,0.435,0.434,0.427,0.416,0.406,0.383,0.376,0.352,0.336,0.321,0.318,0.31,0.306,0.301]
|
COD
|
2203025
|
C5H8F4N2O
|
data_[H32C20N8O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3304]
_cell_length_b [10.6065]
_cell_length_c [6.8638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C5N2OF4]
_chemical_formula_sum '[H32 C20 N8 O4 F16]'
_cell_volume [723.1779]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0346 0.2159 0.9740 1.0
H H1 8 0.0654 0.3128 0.4910 1.0
H H2 8 0.1480 0.0769 0.4580 1.0
H H3 8 0.1717 0.0754 0.2380 1.0
C C4 8 0.0124 0.2679 0.0695 1.0
C C5 8 0.1037 0.0812 0.3142 1.0
C C6 4 0.0000 0.1893 0.2500 1.0
N N7 8 0.1136 0.3682 0.1380 1.0
O O8 4 0.0000 0.0144 0.7500 1.0
F F9 8 0.1222 0.4256 0.9563 1.0
F F10 8 0.2389 0.3029 0.1970 1.0
]
|
[0.375,0.432,0.28,0.31,0.741,0.742,0.972,0.627,0.558,0.587,0.717,0.591,0.504,0.785,0.569,0.873,0.742,0.581,0.525,0.3,1.0,0.691,0.69,0.603,0.597,0.521,0.511,0.433,0.303,0.296,0.251,0.249,0.238,0.235,0.2,0.198,0.171,0.15,0.147,0.144]
|
COD
|
1546923
|
C5H6N2S
|
data_[H48C40S8N16]
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 [10.7775]
_cell_length_b [9.6848]
_cell_length_c [12.1792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C5SN2]
_chemical_formula_sum '[H48 C40 S8 N16]'
_cell_volume [1208.0642]
_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 0.0335 0.1624 0.1647 1.0
H H1 8 0.0466 0.1994 0.0369 1.0
H H2 8 0.0651 0.2353 0.6579 1.0
H H3 8 0.1110 0.4659 0.1942 1.0
H H4 8 0.1680 0.0824 0.4179 1.0
H H5 8 0.2238 0.1791 0.8471 1.0
C C6 8 0.0028 0.1639 0.4171 1.0
C C7 8 0.1212 0.1172 0.4664 1.0
C C8 8 0.1410 0.1798 0.6711 1.0
C C9 8 0.2031 0.4557 0.3612 1.0
C C10 8 0.2271 0.1492 0.7738 1.0
S S11 8 0.1134 0.4527 0.9272 1.0
N N12 8 0.1780 0.4342 0.2468 1.0
N N13 8 0.1838 0.1150 0.5868 1.0
]
|
[0.422,0.442,0.495,0.296,0.339,0.266,0.523,0.905,0.281,0.929,0.214,0.767,0.373,0.448,0.907,0.643,0.692,0.276,0.596,0.577,1.0,0.395,0.369,0.307,0.232,0.232,0.22,0.202,0.197,0.176,0.175,0.17,0.146,0.144,0.138,0.132,0.132,0.125,0.122,0.12]
|
COD
|
2109070
|
Ca5ClO12V3
|
data_[Ca10V6Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.1490]
_cell_length_b [10.1490]
_cell_length_c [6.7957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ca5V3ClO12]
_chemical_formula_sum '[Ca10 V6 Cl2 O24]'
_cell_volume [606.1936]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
[
Ca0+ 0.0
V0+ 0.0
Cl0+ 0.0
O0+ 0.0
]
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca0+ Ca0 6 0.0253 0.7527 0.7500 1.0
Ca0+ Ca1 4 0.3333 0.6667 0.0038 1.0
V0+ V2 6 0.0322 0.4105 0.7500 1.0
Cl0+ Cl3 4 0.0000 0.0000 0.1691 0.5
O0+ O4 12 0.0885 0.3487 0.5516 1.0
O0+ O5 6 0.1424 0.6071 0.7500 1.0
O0+ O6 6 0.1555 0.6451 0.2500 1.0
]
|
[0.456,0.339,0.224,0.603,0.809,0.352,0.989,0.495,0.705,0.78,0.737,0.509,0.891,0.332,0.611,0.716,0.393,0.436,0.332,0.509,1.0,0.706,0.685,0.474,0.457,0.452,0.425,0.424,0.42,0.418,0.409,0.389,0.377,0.37,0.366,0.362,0.361,0.348,0.345,0.315]
|
COD
|
7221623
|
Al6Ca4F2O12
|
data_[Ca24Al36O72F12.0006]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [17.3237]
_cell_length_b [17.3237]
_cell_length_c [7.0002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca24Al36O72F12.0006]
_chemical_formula_sum '[Ca24 Al36 O72 F12.0006]'
_cell_volume [1819.3782]
_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
[
Ca Ca0 18 0.0815 0.5250 0.2574 1.0
Ca Ca1 6 0.0000 0.0000 0.2771 1.0
Al Al2 18 0.0234 0.2832 0.2307 1.0
Al Al3 18 0.0739 0.8767 0.0349 1.0
O O4 18 0.0080 0.7325 0.5274 1.0
O O5 18 0.0287 0.1400 0.8828 1.0
O O6 18 0.0540 0.5943 0.5542 1.0
O O7 18 0.0773 0.5191 0.8825 1.0
F F8 18 0.0078 0.9015 0.5132 0.6667
]
|
[0.36,0.499,0.703,0.612,0.823,0.946,0.823,0.693,0.455,0.68,0.791,0.624,0.823,0.844,0.787,0.744,0.505,0.78,0.85,0.505,1.0,0.821,0.746,0.513,0.424,0.343,0.277,0.263,0.254,0.248,0.201,0.201,0.193,0.168,0.163,0.16,0.153,0.151,0.141,0.139]
|
COD
|
4320486
|
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 [3.5229]
_cell_length_b [3.5229]
_cell_length_c [3.5229]
_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 [43.7213]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
|
2234771
|
C8H8N2Se
|
data_[H32C32Se4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9434]
_cell_length_b [5.8472]
_cell_length_c [16.1105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8SeN2]
_chemical_formula_sum '[H32 C32 Se4 N8]'
_cell_volume [789.5010]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0217 0.2350 0.4432 1.0
H H1 4 0.0745 0.0539 0.2419 1.0
H H2 4 0.1759 0.6260 0.4014 1.0
H H3 4 0.2230 0.5389 0.9910 1.0
H H4 4 0.3113 0.7013 0.7005 1.0
H H5 4 0.3352 0.0919 0.3876 1.0
H H6 4 0.4726 0.0810 0.3644 1.0
H H7 4 0.4886 0.2467 0.9464 1.0
C C8 4 0.0018 0.0978 0.4068 1.0
C C9 4 0.0556 0.1890 0.2044 1.0
C C10 4 0.0921 0.7339 0.3799 1.0
C C11 4 0.1200 0.5648 0.9340 1.0
C C12 4 0.1467 0.5505 0.1761 1.0
C C13 4 0.1744 0.1494 0.7315 1.0
Se Se14 4 0.3826 0.1202 0.1214 1.0
C C15 4 0.4049 0.5457 0.3000 1.0
C C16 4 0.4139 0.1817 0.3827 1.0
N N17 4 0.2913 0.6660 0.2213 1.0
N N18 4 0.3331 0.1429 0.8086 1.0
]
|
[0.388,0.25,0.37,0.778,0.291,0.452,0.261,0.452,0.218,0.409,0.707,0.65,0.703,0.388,0.424,0.65,0.787,0.406,0.92,0.552,1.0,0.746,0.744,0.504,0.467,0.466,0.44,0.426,0.386,0.383,0.357,0.354,0.351,0.337,0.332,0.313,0.297,0.284,0.279,0.275]
|
COD
|
2216822
|
ILuO
|
data_[Lu2I2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8585]
_cell_length_b [3.8585]
_cell_length_c [9.1890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LuIO]
_chemical_formula_sum '[Lu2 I2 O2]'
_cell_volume [136.8060]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.0000 0.5000 0.3839 1.0
I I1 2 0.0000 0.5000 0.8208 1.0
O O2 2 0.0000 0.0000 0.5000 1.0
]
|
[0.364,0.336,0.523,0.633,0.764,0.675,0.87,0.551,0.855,0.578,0.416,0.435,0.786,0.851,0.698,0.685,0.993,0.912,0.9,0.535,1.0,0.935,0.847,0.546,0.544,0.417,0.399,0.39,0.378,0.342,0.317,0.305,0.303,0.243,0.227,0.204,0.201,0.163,0.148,0.096]
|
COD
|
2013397
|
C6N6O3
|
data_[C24N24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6390]
_cell_length_b [8.8990]
_cell_length_c [6.9254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C2N2O]
_chemical_formula_sum '[C24 N24 O12]'
_cell_volume [834.0598]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.1195 0.5080 0.7504 1.0
C C1 4 0.1576 0.6196 0.6298 1.0
C C2 4 0.1674 0.0601 0.4205 1.0
C C3 4 0.2939 0.0481 0.6816 1.0
C C4 4 0.3801 0.5216 0.2754 1.0
C C5 4 0.4501 0.6128 0.1904 1.0
N N6 4 0.0297 0.0423 0.2182 1.0
N N7 4 0.1085 0.1523 0.4932 1.0
N N8 4 0.1909 0.7086 0.5408 1.0
N N9 4 0.2514 0.1252 0.8055 1.0
N N10 4 0.3893 0.0120 0.9586 1.0
N N11 4 0.4957 0.1815 0.3846 1.0
O O12 4 0.0218 0.1417 0.3666 1.0
O O13 4 0.2626 0.0326 0.4896 1.0
O O14 4 0.3111 0.1024 0.9806 1.0
]
|
[0.446,0.183,0.365,0.604,0.34,0.494,0.449,0.188,0.494,0.458,0.294,0.619,0.767,0.639,0.307,0.299,0.559,0.99,0.604,0.996,1.0,0.65,0.55,0.545,0.457,0.375,0.362,0.268,0.258,0.252,0.244,0.219,0.216,0.211,0.207,0.205,0.195,0.192,0.189,0.185]
|
COD
|
3500128
|
C3H9AlO9
|
data_[Al6H54C18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
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 [R-3]
_cell_length_a [9.5544]
_cell_length_b [9.5544]
_cell_length_c [16.9655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [AlH9(CO3)3]
_chemical_formula_sum '[Al6 H54 C18 O54]'
_cell_volume [1341.2327]
_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
[
Al Al0 6 0.0000 0.0000 0.2744 1.0
H H1 18 0.0062 0.7605 0.7761 1.0
H H2 18 0.0441 0.7802 0.6143 1.0
H H3 18 0.0868 0.2081 0.1676 1.0
C C4 18 0.0670 0.5258 0.2824 1.0
O O5 18 0.0120 0.1641 0.2080 1.0
O O6 18 0.0178 0.1712 0.6633 1.0
O O7 18 0.0299 0.5868 0.7604 1.0
]
|
[0.501,0.815,0.555,0.799,0.271,0.99,0.43,0.379,0.762,0.499,0.854,0.659,0.873,0.402,0.578,0.379,0.587,0.43,0.9,0.805,1.0,0.434,0.365,0.353,0.342,0.285,0.275,0.266,0.236,0.212,0.18,0.136,0.132,0.122,0.113,0.095,0.081,0.08,0.077,0.074]
|
COD
|
2220800
|
C12H11N4O10Rb
|
data_[Rb1H11C12N4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
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 [7.4520]
_cell_length_b [7.8640]
_cell_length_c [8.3280]
_cell_angle_alpha [69.1110]
_cell_angle_beta [81.4240]
_cell_angle_gamma [65.3220]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbH11C12(N2O5)2]
_chemical_formula_sum '[Rb1 H11 C12 N4 O10]'
_cell_volume [414.3204]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0843 0.7094 0.4771 1.0
H H2 2 0.1117 0.4612 0.1629 1.0
H H3 2 0.1840 0.2430 0.6840 1.0
H H4 2 0.2390 0.0870 0.6360 1.0
H H5 2 0.3190 0.1392 0.2980 1.0
H H6 2 0.4742 0.9762 0.0256 0.5
C C7 2 0.1935 0.7184 0.6480 1.0
C C8 2 0.2388 0.4346 0.1918 1.0
C C9 2 0.3632 0.2399 0.2753 1.0
C C10 2 0.3996 0.6540 0.7108 1.0
C C11 2 0.4492 0.2956 0.8541 1.0
C C12 2 0.4790 0.5392 0.1997 1.0
N N13 2 0.2959 0.5834 0.1521 1.0
N N14 2 0.4544 0.8050 0.6764 1.0
O O15 2 0.0488 0.8060 0.7174 1.0
O O16 2 0.1418 0.1900 0.6382 1.0
O O17 2 0.1965 0.6795 0.5073 1.0
O O18 2 0.2744 0.3378 0.8284 1.0
O O19 2 0.4264 0.8765 0.0673 1.0
]
|
[0.363,0.248,0.339,0.293,0.357,0.347,0.444,0.415,0.319,0.27,0.463,0.488,0.397,0.16,0.34,0.377,0.297,0.278,0.618,0.452,1.0,0.915,0.546,0.504,0.367,0.32,0.305,0.295,0.277,0.264,0.243,0.238,0.23,0.218,0.214,0.214,0.214,0.195,0.191,0.185]
|
COD
|
2214093
|
C12H10CuN6S2
|
data_[Cu4H40C48S8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8127]
_cell_length_b [14.9910]
_cell_length_c [10.6270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH10C12(SN3)2]
_chemical_formula_sum '[Cu4 H40 C48 S8 N24]'
_cell_volume [1403.8291]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.3973 0.7500 1.0
H H1 8 0.0101 0.0539 0.6605 1.0
H H2 8 0.0289 0.2550 0.1107 1.0
H H3 8 0.1330 0.0207 0.8992 1.0
H H4 8 0.1407 0.3925 0.0944 1.0
H H5 8 0.1757 0.1340 0.1716 1.0
C C6 8 0.0762 0.2156 0.7806 1.0
C C7 8 0.1307 0.2627 0.1324 1.0
C C8 8 0.1515 0.1431 0.8380 1.0
C C9 8 0.1577 0.4577 0.4084 1.0
C C10 8 0.1968 0.3443 0.1247 1.0
C C11 8 0.2174 0.1910 0.1729 1.0
S S12 8 0.2160 0.3798 0.5043 1.0
N N13 8 0.0829 0.0625 0.8619 1.0
N N14 8 0.1172 0.4869 0.8415 1.0
N N15 8 0.1402 0.2977 0.7861 1.0
]
|
[0.309,0.319,0.486,0.75,0.387,0.324,0.466,0.185,0.161,0.879,0.986,0.668,0.634,0.41,0.471,0.661,0.793,0.36,0.224,0.975,1.0,0.725,0.488,0.276,0.272,0.235,0.235,0.221,0.217,0.216,0.208,0.201,0.193,0.177,0.17,0.167,0.153,0.151,0.145,0.143]
|
COD
|
2200730
|
C12H9AsOS3
|
data_[As4H36C48S12O4]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.2840]
_cell_length_b [13.9364]
_cell_length_c [6.0585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AsH9C12S3O]
_chemical_formula_sum '[As4 H36 C48 S12 O4]'
_cell_volume [1290.4844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0085 0.7500 0.9063 1.0
H H1 8 0.0324 0.6219 0.3442 1.0
H H2 8 0.1266 0.0220 0.3603 1.0
H H3 8 0.1984 0.0546 0.0174 1.0
H H4 4 0.0999 0.2500 0.6449 1.0
H H5 4 0.1713 0.7500 0.4858 1.0
H H6 4 0.2382 0.7500 0.1273 1.0
C C7 8 0.0649 0.5982 0.2242 1.0
C C8 8 0.0658 0.6393 0.0163 1.0
C C9 8 0.1194 0.5157 0.2329 1.0
C C10 8 0.1597 0.0030 0.0392 1.0
C C11 4 0.1070 0.2500 0.9813 1.0
C C12 4 0.1364 0.2500 0.7696 1.0
C C13 4 0.2300 0.2500 0.7601 1.0
C C14 4 0.2321 0.7500 0.4619 1.0
S S15 8 0.1326 0.5771 0.8400 1.0
S S16 4 0.1915 0.2500 0.1679 1.0
O O17 4 0.0118 0.7500 0.6344 1.0
]
|
[0.697,0.43,0.284,0.175,0.393,0.583,0.923,0.722,0.141,0.684,0.926,0.206,0.363,0.524,0.408,0.398,0.748,0.327,0.942,0.219,1.0,0.98,0.933,0.783,0.693,0.556,0.412,0.398,0.379,0.307,0.297,0.295,0.268,0.261,0.242,0.241,0.232,0.227,0.224,0.221]
|
COD
|
2206871
|
C8H8BrNO
|
data_[H32C32Br4N4O4]
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 [P2_1/c]
_cell_length_a [4.7790]
_cell_length_b [11.9257]
_cell_length_c [14.8799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8BrNO]
_chemical_formula_sum '[H32 C32 Br4 N4 O4]'
_cell_volume [830.1917]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0572 0.2203 0.7657 1.0
H H1 4 0.0616 0.6291 0.0261 1.0
H H2 4 0.0902 0.0957 0.5765 1.0
H H3 4 0.2528 0.5193 0.4610 1.0
H H4 4 0.2576 0.1702 0.5151 1.0
H H5 4 0.3240 0.1780 0.1040 1.0
H H6 4 0.3249 0.6123 0.8109 1.0
H H7 4 0.3487 0.1538 0.9008 1.0
C C8 4 0.0198 0.1492 0.7894 1.0
C C9 4 0.0452 0.7406 0.4350 1.0
C C10 4 0.0703 0.1544 0.5295 1.0
C C11 4 0.0906 0.0594 0.1399 1.0
C C12 4 0.1361 0.0067 0.9054 1.0
C C13 4 0.1923 0.1099 0.8700 1.0
C C14 4 0.2055 0.5852 0.7562 1.0
C C15 4 0.2561 0.0193 0.2214 1.0
Br Br16 4 0.4438 0.6087 0.2115 1.0
N N17 4 0.1540 0.1638 0.1030 1.0
O O18 4 0.3021 0.7281 0.4387 1.0
]
|
[0.311,0.266,0.284,0.309,0.275,0.457,0.654,0.351,0.36,0.226,0.46,0.577,0.333,0.273,0.405,0.372,0.485,0.178,0.552,0.564,1.0,0.757,0.644,0.624,0.522,0.49,0.477,0.46,0.453,0.446,0.425,0.417,0.399,0.393,0.392,0.352,0.335,0.32,0.319,0.304]
|
COD
|
2201711
|
C6H8Cl2N4S2
|
data_[H16C12S4N8Cl4]
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 [P2_1/c]
_cell_length_a [4.8211]
_cell_length_b [9.2441]
_cell_length_c [12.0228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3SN2Cl]
_chemical_formula_sum '[H16 C12 S4 N8 Cl4]'
_cell_volume [530.3068]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1290 0.1090 0.5970 1.0
H H1 4 0.2940 0.6230 0.1440 1.0
H H2 4 0.2950 0.6560 0.7090 1.0
H H3 4 0.4830 0.0220 0.8160 1.0
C C4 4 0.2741 0.1514 0.5417 1.0
C C5 4 0.4579 0.0747 0.4911 1.0
C C6 4 0.4704 0.2097 0.8986 1.0
S S7 4 0.2371 0.1734 0.9905 1.0
N N8 4 0.4290 0.6556 0.0893 1.0
N N9 4 0.4479 0.6172 0.6735 1.0
Cl Cl10 4 0.0711 0.6265 0.2823 1.0
]
|
[0.303,0.433,0.429,0.371,0.318,0.333,0.284,0.368,0.536,0.62,0.246,0.625,0.536,0.622,0.654,0.769,0.625,0.213,0.384,0.706,1.0,0.634,0.589,0.557,0.433,0.352,0.348,0.312,0.297,0.283,0.263,0.247,0.236,0.235,0.21,0.202,0.197,0.182,0.181,0.173]
|
COD
|
2014311
|
C6H12BaO12Zn
|
data_[Ba4Zn4H48C24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
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 [Pccn]
_cell_length_a [6.8434]
_cell_length_b [19.0140]
_cell_length_c [9.4203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [BaZnH12(CO2)6]
_chemical_formula_sum '[Ba4 Zn4 H48 C24 O48]'
_cell_volume [1225.7733]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2500 0.2500 0.4718 1.0
Zn Zn1 4 0.0000 0.0000 0.5000 1.0
H H2 8 0.0640 0.5705 0.6643 1.0
H H3 8 0.0680 0.6465 0.1479 1.0
H H4 8 0.1093 0.7090 0.2286 1.0
H H5 8 0.1248 0.6402 0.4144 1.0
H H6 8 0.1440 0.0845 0.8970 1.0
H H7 8 0.1871 0.6963 0.5071 1.0
C C8 8 0.0744 0.0668 0.8147 1.0
C C9 8 0.1175 0.1156 0.6921 1.0
C C10 8 0.1224 0.5106 0.3007 1.0
O O11 8 0.0658 0.5444 0.1908 1.0
O O12 8 0.0905 0.6904 0.1479 1.0
O O13 8 0.1026 0.6809 0.4483 1.0
O O14 8 0.1138 0.0938 0.5644 1.0
O O15 8 0.1546 0.1780 0.7226 1.0
O O16 8 0.2092 0.5401 0.4015 1.0
]
|
[0.359,0.595,0.987,0.605,0.978,0.548,0.751,0.417,0.779,0.374,0.438,0.207,0.103,0.178,0.76,0.635,0.348,0.489,0.26,0.84,1.0,0.918,0.853,0.813,0.75,0.733,0.729,0.705,0.599,0.591,0.588,0.549,0.547,0.535,0.527,0.498,0.484,0.463,0.457,0.449]
|
COD
|
2234440
|
C9H3Cl3O3
|
data_[H12C36Cl12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.0230]
_cell_length_b [8.3306]
_cell_length_c [21.3140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HC3ClO]
_chemical_formula_sum '[H12 C36 Cl12 O12]'
_cell_volume [1069.4343]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1860 0.8898 0.1468 1.0
H H1 4 0.2326 0.9534 0.8230 1.0
H H2 4 0.2392 0.4648 0.0592 1.0
C C3 4 0.0272 0.9830 0.3845 1.0
C C4 4 0.0529 0.2645 0.5628 1.0
C C5 4 0.0587 0.2335 0.3305 1.0
C C6 4 0.1328 0.7868 0.1391 1.0
C C7 4 0.1350 0.8251 0.3981 1.0
C C8 4 0.1388 0.0824 0.3427 1.0
C C9 4 0.1630 0.3493 0.2862 1.0
C C10 4 0.1638 0.5331 0.0864 1.0
C C11 4 0.2435 0.6876 0.0979 1.0
Cl Cl12 4 0.0232 0.1918 0.0561 1.0
Cl Cl13 4 0.0317 0.5629 0.9253 1.0
Cl Cl14 4 0.1090 0.7279 0.7434 1.0
O O15 4 0.0513 0.8462 0.9711 1.0
O O16 4 0.1099 0.4834 0.2783 1.0
O O17 4 0.1848 0.2126 0.8830 1.0
]
|
[0.278,0.275,0.275,0.329,0.308,0.237,0.245,0.245,0.308,0.398,0.398,0.284,0.321,0.346,0.321,0.346,0.504,0.303,0.54,0.406,1.0,0.829,0.752,0.502,0.445,0.438,0.413,0.412,0.408,0.358,0.355,0.346,0.295,0.29,0.289,0.268,0.249,0.244,0.234,0.232]
|
COD
|
2013709
|
C6H12Bi2O18
|
data_[Bi4C12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
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 [9.7760]
_cell_length_b [8.2110]
_cell_length_c [10.2240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi(CO3)3]
_chemical_formula_sum '[Bi4 C12 O36]'
_cell_volume [808.8340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.1854 0.0925 0.9275 1.0
C C1 4 0.0251 0.5943 0.1724 1.0
C C2 4 0.0833 0.1011 0.2330 1.0
C C3 4 0.4959 0.5176 0.5739 1.0
O O4 4 0.0003 0.6790 0.0701 1.0
O O5 4 0.0599 0.0141 0.1305 1.0
O O6 4 0.1287 0.5042 0.2055 1.0
O O7 4 0.1858 0.1919 0.2640 1.0
O O8 4 0.1861 0.7057 0.4273 1.0
O O9 4 0.3158 0.1469 0.5419 1.0
O O10 4 0.3806 0.5005 0.6079 1.0
O O11 4 0.3909 0.6011 0.8712 1.0
O O12 4 0.3954 0.0629 0.8518 1.0
]
|
[0.622,0.389,0.396,0.541,0.643,0.467,0.545,0.723,0.311,0.552,0.332,0.467,0.343,0.414,0.23,0.363,0.415,0.657,0.462,0.27,1.0,0.972,0.947,0.901,0.883,0.875,0.862,0.841,0.832,0.825,0.818,0.761,0.753,0.742,0.739,0.724,0.72,0.719,0.713,0.711]
|
COD
|
2016488
|
C2H6N4S
|
data_[H48C16S8N32]
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 [13.5050]
_cell_length_b [5.3800]
_cell_length_c [14.1110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C2SN4]
_chemical_formula_sum '[H48 C16 S8 N32]'
_cell_volume [1021.2817]
_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 0.0524 0.2860 0.8351 1.0
H H1 8 0.0599 0.3100 0.5186 1.0
H H2 8 0.0688 0.0280 0.8647 1.0
H H3 8 0.1583 0.2280 0.4972 1.0
H H4 8 0.1879 0.4770 0.3090 1.0
H H5 8 0.2147 0.0640 0.1605 1.0
C C6 8 0.1590 0.4972 0.5887 1.0
C C7 8 0.1893 0.1984 0.8642 1.0
S S8 8 0.0754 0.3378 0.1511 1.0
N N9 8 0.0910 0.1660 0.8526 1.0
N N10 8 0.1224 0.3183 0.5309 1.0
N N11 8 0.2247 0.4152 0.8379 1.0
N N12 8 0.2415 0.0117 0.9059 1.0
]
|
[0.281,0.37,0.611,0.868,0.294,0.427,0.964,0.246,0.84,0.716,0.897,0.486,0.59,0.42,0.642,0.636,0.585,0.329,0.748,0.408,1.0,0.567,0.502,0.387,0.38,0.26,0.245,0.215,0.192,0.189,0.185,0.184,0.173,0.167,0.155,0.154,0.148,0.144,0.139,0.135]
|
COD
|
2213067
|
C10H16Br2N4
|
data_[H32C20Br4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4978]
_cell_length_b [8.9630]
_cell_length_c [9.2599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C5BrN2]
_chemical_formula_sum '[H32 C20 Br4 N8]'
_cell_volume [671.9900]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0462 0.0451 0.3231 1.0
H H1 4 0.0536 0.6735 0.2796 1.0
H H2 4 0.0613 0.5109 0.3438 1.0
H H3 4 0.1204 0.1639 0.5995 1.0
H H4 4 0.2759 0.5788 0.7020 1.0
H H5 4 0.3783 0.1960 0.5346 1.0
H H6 4 0.3868 0.5828 0.3836 1.0
H H7 4 0.4549 0.0751 0.8587 1.0
C C8 4 0.0081 0.0835 0.2216 1.0
C C9 4 0.1835 0.2496 0.1112 1.0
C C10 4 0.2687 0.0193 0.1679 1.0
C C11 4 0.3251 0.2321 0.0752 1.0
C C12 4 0.4814 0.5167 0.4165 1.0
Br Br13 4 0.2819 0.6450 0.0366 1.0
N N14 4 0.1502 0.1159 0.1683 1.0
N N15 4 0.3750 0.0871 0.1105 1.0
]
|
[0.286,0.291,0.277,0.26,0.351,0.244,0.568,0.223,0.356,0.58,0.478,0.393,0.417,0.246,0.612,0.247,0.41,0.446,0.532,0.26,1.0,0.544,0.417,0.403,0.369,0.366,0.329,0.289,0.279,0.273,0.26,0.247,0.227,0.227,0.221,0.213,0.209,0.204,0.196,0.192]
|
COD
|
2017138
|
C6H12Cl2MnN4O2
|
data_[Mn2H24C12N8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
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 [7.9364]
_cell_length_b [9.0864]
_cell_length_c [8.2480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH12C6N4(ClO)2]
_chemical_formula_sum '[Mn2 H24 C12 N8 Cl4 O4]'
_cell_volume [591.8145]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.0921 0.5569 0.3372 1.0
H H2 4 0.0990 0.6925 0.0817 1.0
H H3 4 0.1633 0.1993 0.5752 1.0
H H4 4 0.2041 0.5315 0.6738 1.0
H H5 4 0.4170 0.5440 0.3030 1.0
H H6 4 0.4660 0.0940 0.8060 1.0
C C7 4 0.0039 0.5751 0.2530 1.0
C C8 4 0.1379 0.1525 0.4727 1.0
C C9 4 0.1585 0.0270 0.2543 1.0
N N10 4 0.0147 0.6553 0.1141 1.0
N N11 4 0.2476 0.0763 0.3969 1.0
Cl Cl12 4 0.3809 0.7362 0.4907 1.0
O O13 4 0.4219 0.0293 0.7473 1.0
]
|
[0.251,0.44,0.52,0.459,0.161,0.282,0.675,0.389,0.715,0.593,0.638,0.425,0.473,0.49,0.25,0.594,0.346,0.309,0.326,0.413,1.0,0.965,0.863,0.797,0.681,0.616,0.608,0.607,0.603,0.569,0.567,0.561,0.558,0.538,0.526,0.513,0.498,0.491,0.485,0.471]
|
COD
|
2108252
|
Bi2O6W
|
data_[Bi8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.4345]
_cell_length_b [16.4324]
_cell_length_c [5.4558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Bi2WO6]
_chemical_formula_sum '[Bi8 W4 O24]'
_cell_volume [487.2132]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
[
Bi0+ 0.0
W0+ 0.0
O0+ 0.0
]
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi0+ Bi0 4 0.0141 0.0747 0.4850 1.0
Bi0+ Bi1 4 0.0261 0.5803 0.9730 1.0
W0+ W2 4 0.0016 0.7512 0.5000 1.0
O0+ O3 4 0.0450 0.1388 0.0800 1.0
O0+ O4 4 0.0710 0.6435 0.5630 1.0
O0+ O5 4 0.2050 0.7651 0.2560 1.0
O0+ O6 4 0.2120 0.2650 0.3330 1.0
O0+ O7 4 0.2380 0.9990 0.7670 1.0
O0+ O8 4 0.2410 0.5032 0.2580 1.0
]
|
[0.846,0.673,0.821,0.948,0.315,0.651,0.622,0.975,0.451,0.792,0.622,0.759,0.515,0.866,0.605,0.653,0.371,0.83,0.758,0.795,1.0,0.924,0.274,0.253,0.198,0.186,0.179,0.179,0.179,0.133,0.108,0.081,0.077,0.076,0.073,0.068,0.062,0.059,0.056,0.052]
|
COD
|
2206023
|
Lu2O11Te4
|
data_[Lu8Te16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2953]
_cell_length_b [5.0596]
_cell_length_c [15.9134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Lu2Te4O11]
_chemical_formula_sum '[Lu8 Te16 O44]'
_cell_volume [950.6441]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 8 0.1195 0.2516 0.0365 1.0
Te Te1 8 0.1224 0.2768 0.6994 1.0
Te Te2 8 0.1268 0.2775 0.3738 1.0
O O3 8 0.0241 0.4191 0.5941 1.0
O O4 8 0.0700 0.1034 0.4563 1.0
O O5 8 0.1478 0.0610 0.1664 1.0
O O6 8 0.2058 0.4509 0.9468 1.0
O O7 8 0.2494 0.4407 0.6292 1.0
O O8 4 0.0000 0.1370 0.7500 1.0
]
|
[0.26,0.797,0.922,0.557,0.847,0.627,0.78,0.325,0.693,0.533,0.469,0.82,0.827,0.673,0.866,0.834,0.937,0.872,0.707,0.799,1.0,0.877,0.805,0.74,0.703,0.687,0.634,0.626,0.607,0.538,0.473,0.417,0.389,0.332,0.292,0.29,0.275,0.267,0.233,0.155]
|
COD
|
2107298
|
F10RbSm3
|
data_[Rb8Sm24F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.8576]
_cell_length_b [11.8576]
_cell_length_c [11.8576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [RbSm3F10]
_chemical_formula_sum '[Rb8 Sm24 F80]'
_cell_volume [1667.2103]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1.0
Sm Sm1 24 0.0000 0.0000 0.2423 1.0
F F2 48 0.0000 0.1686 0.3314 1.0
F F3 32 0.1107 0.1107 0.1107 1.0
]
|
[0.767,0.594,0.944,0.944,0.438,0.944,0.335,0.289,0.944,0.567,0.806,0.895,0.789,0.878,0.665,0.878,0.479,0.144,0.981,0.714,1.0,0.835,0.701,0.451,0.12,0.064,0.05,0.046,0.044,0.037,0.03,0.023,0.022,0.018,0.017,0.013,0.012,0.009,0.009,0.006]
|
COD
|
2225782
|
C7H6BrN3O
|
data_[H12C14Br2N6O2]
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 [P-1]
_cell_length_a [4.4151]
_cell_length_b [9.6004]
_cell_length_c [10.5330]
_cell_angle_alpha [116.2480]
_cell_angle_beta [93.0740]
_cell_angle_gamma [91.6870]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C7BrN3O]
_chemical_formula_sum '[H12 C14 Br2 N6 O2]'
_cell_volume [399.1431]
_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 0.0263 0.3494 0.9054 1.0
H H1 2 0.1650 0.6030 0.4780 1.0
H H2 2 0.2613 0.1357 0.1055 1.0
H H3 2 0.3859 0.8423 0.8594 1.0
H H4 2 0.4681 0.1960 0.0216 1.0
H H5 2 0.4843 0.1483 0.5538 1.0
C C6 2 0.1564 0.3611 0.8438 1.0
C C7 2 0.2306 0.3988 0.3293 1.0
C C8 2 0.2379 0.2285 0.7276 1.0
C C9 2 0.4318 0.2365 0.6320 1.0
C C10 2 0.4409 0.1982 0.1123 1.0
C C11 2 0.4479 0.5110 0.7800 1.0
C C12 2 0.4584 0.6171 0.3399 1.0
Br Br13 2 0.0807 0.0310 0.7033 1.0
N N14 2 0.2590 0.5059 0.8702 1.0
N N15 2 0.2638 0.5575 0.4045 1.0
N N16 2 0.4091 0.3574 0.2169 1.0
O O17 2 0.0726 0.3085 0.3562 1.0
]
|
[0.301,0.246,0.209,0.62,0.375,0.518,0.377,0.252,0.296,0.353,0.492,0.498,0.283,0.404,0.549,0.314,0.572,0.427,0.24,0.396,1.0,0.393,0.31,0.206,0.154,0.154,0.129,0.127,0.126,0.121,0.12,0.118,0.111,0.11,0.106,0.103,0.103,0.103,0.099,0.098]
|
COD
|
2018763
|
C2H2O4Pb
|
data_[H8Pb4C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
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 [6.5227]
_cell_length_b [7.4153]
_cell_length_c [8.7646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H2Pb(CO2)2]
_chemical_formula_sum '[H8 Pb4 C8 O16]'
_cell_volume [423.9242]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0043 0.9609 0.2322 1.0
H H1 4 0.2436 0.2234 0.5062 1.0
Pb Pb2 4 0.0708 0.7600 0.6663 1.0
C C3 4 0.0790 0.8905 0.3001 1.0
C C4 4 0.2470 0.3490 0.5066 1.0
O O5 4 0.0193 0.2647 0.1371 1.0
O O6 4 0.1440 0.4259 0.6077 1.0
O O7 4 0.1476 0.5793 0.9079 1.0
O O8 4 0.2416 0.0663 0.8153 1.0
]
|
[0.366,0.266,0.535,0.332,0.188,0.496,0.518,0.328,0.546,0.461,0.492,0.492,0.643,0.496,0.303,0.407,0.767,0.328,0.857,0.303,1.0,0.873,0.655,0.596,0.572,0.552,0.55,0.537,0.528,0.501,0.498,0.494,0.49,0.487,0.48,0.479,0.465,0.448,0.438,0.436]
|
COD
|
2022685
|
C10H2Br8Fe
|
data_[Fe1H2C10Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9395]
_cell_length_b [7.0548]
_cell_length_c [8.9271]
_cell_angle_alpha [67.5770]
_cell_angle_beta [76.1600]
_cell_angle_gamma [86.4610]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH2(C5Br4)2]
_chemical_formula_sum '[Fe1 H2 C10 Br8]'
_cell_volume [392.0574]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.2650 0.1808 0.5376 1.0
C C2 2 0.2493 0.5846 0.6289 1.0
C C3 2 0.2505 0.3669 0.6804 1.0
C C4 2 0.2568 0.6705 0.4545 1.0
C C5 2 0.2606 0.3150 0.5389 1.0
C C6 2 0.2630 0.5035 0.3994 1.0
Br Br7 2 0.2289 0.7343 0.7657 1.0
Br Br8 2 0.2344 0.1789 0.8979 1.0
Br Br9 2 0.2435 0.9477 0.3243 1.0
Br Br10 2 0.2694 0.5265 0.1828 1.0
]
|
[0.344,0.605,0.341,0.516,0.638,0.678,0.666,0.592,0.393,0.635,0.577,0.597,0.62,0.338,0.586,0.721,0.637,0.551,0.951,0.511,1.0,0.888,0.88,0.739,0.651,0.647,0.636,0.624,0.612,0.566,0.562,0.543,0.538,0.516,0.516,0.499,0.497,0.492,0.469,0.462]
|
COD
|
2206557
|
C7H5F2NO2
|
data_[H20C28N4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.9983]
_cell_length_b [5.5158]
_cell_length_c [26.4180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H5C7N(OF)2]
_chemical_formula_sum '[H20 C28 N4 O8 F8]'
_cell_volume [728.3343]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0052 0.2933 0.0157 1.0
H H1 4 0.0056 0.4281 0.3555 1.0
H H2 4 0.0561 0.2039 0.2826 1.0
H H3 4 0.0980 0.4475 0.5788 1.0
H H4 4 0.1330 0.0590 0.5379 1.0
C C5 4 0.0053 0.5531 0.6498 1.0
C C6 4 0.0132 0.9165 0.8937 1.0
C C7 4 0.1353 0.3074 0.3540 1.0
C C8 4 0.1594 0.0094 0.8096 1.0
C C9 4 0.1616 0.1711 0.3107 1.0
C C10 4 0.1997 0.7329 0.8957 1.0
C C11 4 0.2400 0.5832 0.9422 1.0
N N12 4 0.0214 0.5314 0.9679 1.0
O O13 4 0.0361 0.4864 0.4555 1.0
O O14 4 0.0457 0.4373 0.0161 1.0
F F15 4 0.1335 0.1524 0.7688 1.0
F F16 4 0.1829 0.7355 0.6529 1.0
]
|
[0.233,0.29,0.368,0.546,0.211,0.277,0.406,0.392,0.501,0.224,0.307,0.201,0.327,0.529,0.3,0.269,0.329,0.259,0.531,0.361,1.0,0.695,0.565,0.434,0.401,0.394,0.318,0.301,0.3,0.274,0.26,0.26,0.255,0.249,0.24,0.227,0.223,0.223,0.207,0.183]
|
COD
|
2219454
|
AsCaCuHO5
|
data_[Ca4Cu4As4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.8146]
_cell_length_b [7.3822]
_cell_length_c [9.2136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CaCuAsHO5]
_chemical_formula_sum '[Ca4 Cu4 As4 H4 O20]'
_cell_volume [395.4895]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0204 0.1327 0.6766 1.0
Cu Cu1 4 0.2500 0.2542 0.0003 1.0
As As2 4 0.0144 0.6173 0.1688 1.0
H H3 4 0.0180 0.5210 0.5100 1.0
O O4 4 0.0039 0.1112 0.9322 1.0
O O5 4 0.0050 0.9384 0.4485 1.0
O O6 4 0.0813 0.7895 0.0574 1.0
O O7 4 0.2353 0.1385 0.2422 1.0
O O8 4 0.2427 0.6014 0.2795 1.0
]
|
[0.548,0.366,0.688,0.688,0.771,0.75,0.368,0.516,0.669,0.336,0.988,0.336,0.646,0.646,0.674,0.674,0.538,0.783,0.905,0.391,1.0,0.791,0.698,0.692,0.61,0.593,0.553,0.489,0.423,0.374,0.372,0.368,0.363,0.359,0.356,0.35,0.307,0.279,0.251,0.245]
|
COD
|
2212153
|
C5H9N3O4
|
data_[H18C10N6O8]
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/m]
_cell_length_a [3.6943]
_cell_length_b [18.8420]
_cell_length_c [5.4995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H9C5N3O4]
_chemical_formula_sum '[H18 C10 N6 O8]'
_cell_volume [381.4498]
_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 0.0580 0.0180 0.5200 0.5
H H1 4 0.0970 0.2102 0.7050 1.0
H H2 4 0.1640 0.6502 0.6100 1.0
H H3 4 0.3800 0.6885 0.8390 1.0
H H4 4 0.3976 0.5400 0.7951 1.0
C C5 4 0.2690 0.0680 0.7754 1.0
C C6 4 0.4145 0.0012 0.8914 1.0
C C7 2 0.1591 0.7500 0.5827 1.0
N N8 4 0.2450 0.6888 0.6905 1.0
N N9 2 0.0123 0.2500 0.6374 1.0
O O10 4 0.0724 0.0609 0.5697 1.0
O O11 4 0.3318 0.1259 0.8707 1.0
]
|
[0.274,0.611,0.647,0.704,0.601,0.772,0.316,0.274,0.561,0.553,0.44,0.478,0.848,0.341,0.557,0.769,0.475,0.845,0.866,0.94,1.0,0.25,0.212,0.182,0.117,0.104,0.09,0.082,0.082,0.07,0.067,0.063,0.059,0.057,0.054,0.04,0.039,0.033,0.031,0.028]
|
COD
|
2229977
|
C16H14Cl2N2O2
|
data_[H28C32N4Cl4O4]
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 [4.8200]
_cell_length_b [11.4450]
_cell_length_c [14.3778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8NClO]
_chemical_formula_sum '[H28 C32 N4 Cl4 O4]'
_cell_volume [777.8205]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0470 0.6283 0.2710 1.0
H H1 4 0.1685 0.5713 0.9570 1.0
H H2 4 0.2259 0.1114 0.9755 1.0
H H3 4 0.2571 0.5201 0.0594 1.0
H H4 4 0.3238 0.0164 0.3045 1.0
H H5 4 0.3250 0.5639 0.4099 1.0
H H6 4 0.3420 0.7130 0.0910 1.0
C C7 4 0.0088 0.5569 0.2966 1.0
C C8 4 0.0209 0.1539 0.4476 1.0
C C9 4 0.0973 0.5480 0.0129 1.0
C C10 4 0.1062 0.6565 0.6261 1.0
C C11 4 0.1149 0.0869 0.9185 1.0
C C12 4 0.1736 0.5188 0.3796 1.0
C C13 4 0.2113 0.5099 0.7484 1.0
C C14 4 0.2674 0.6162 0.7111 1.0
N N15 4 0.1714 0.7367 0.0867 1.0
Cl Cl16 4 0.4593 0.2011 0.7281 1.0
O O17 4 0.2724 0.1638 0.4469 1.0
]
|
[0.28,0.286,0.316,0.294,0.274,0.227,0.425,0.271,0.227,0.164,0.318,0.408,0.243,0.507,0.419,0.407,0.28,0.27,0.572,0.468,1.0,0.98,0.902,0.849,0.717,0.715,0.647,0.585,0.542,0.526,0.518,0.512,0.42,0.415,0.397,0.386,0.377,0.375,0.349,0.341]
|
COD
|
2013936
|
C7H4O3S
|
data_[H16C28S4O12]
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 [3.7620]
_cell_length_b [10.6860]
_cell_length_c [16.4470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C7SO3]
_chemical_formula_sum '[H16 C28 S4 O12]'
_cell_volume [660.9772]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.7093 0.5761 1.0
H H1 4 0.2082 0.6082 0.0065 1.0
H H2 4 0.3426 0.5095 0.8839 1.0
H H3 4 0.4152 0.0601 0.0781 1.0
C C4 4 0.1683 0.2270 0.2837 1.0
C C5 4 0.3121 0.6549 0.9641 1.0
C C6 4 0.3829 0.7185 0.4752 1.0
C C7 4 0.3875 0.2088 0.1560 1.0
C C8 4 0.3918 0.5959 0.8917 1.0
C C9 4 0.4551 0.1661 0.6691 1.0
C C10 4 0.4639 0.1467 0.0853 1.0
S S11 4 0.3187 0.1210 0.7656 1.0
O O12 4 0.0223 0.1896 0.3435 1.0
O O13 4 0.2310 0.1479 0.2207 1.0
O O14 4 0.3053 0.6574 0.5452 1.0
]
|
[0.307,0.184,0.372,0.263,0.601,0.659,0.949,0.454,0.648,0.329,0.561,0.355,0.583,0.549,0.713,0.589,0.573,0.514,0.528,0.436,1.0,0.376,0.282,0.202,0.186,0.143,0.13,0.123,0.117,0.109,0.107,0.106,0.103,0.103,0.102,0.1,0.098,0.092,0.086,0.085]
|
COD
|
2235370
|
C14H14O4
|
data_[H56C56O16]
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 [C2/c]
_cell_length_a [16.0726]
_cell_length_b [8.7982]
_cell_length_c [8.0555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C7O2]
_chemical_formula_sum '[H56 C56 O16]'
_cell_volume [1132.6497]
_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 0.0380 0.0796 0.1156 1.0
H H1 8 0.0684 0.2467 0.5737 1.0
H H2 8 0.0728 0.2048 0.7681 1.0
H H3 8 0.1030 0.0978 0.2792 1.0
H H4 8 0.1245 0.1675 0.1053 1.0
H H5 8 0.1997 0.3300 0.8274 1.0
H H6 8 0.2099 0.2255 0.6682 1.0
C C7 8 0.0384 0.2939 0.2156 1.0
C C8 8 0.0389 0.4273 0.7190 1.0
C C9 8 0.0750 0.4335 0.1864 1.0
C C10 8 0.0796 0.1469 0.1754 1.0
C C11 8 0.0860 0.2842 0.6879 1.0
C C12 8 0.1804 0.3151 0.7077 1.0
C C13 8 0.2023 0.4521 0.6120 1.0
O O14 8 0.1497 0.4262 0.1115 1.0
O O15 8 0.2369 0.0336 0.4626 1.0
]
|
[0.37,0.365,0.247,0.583,0.777,0.746,0.85,0.593,0.835,0.439,0.916,0.367,0.452,0.843,0.78,0.678,0.639,0.54,0.783,0.335,1.0,0.346,0.248,0.234,0.187,0.18,0.158,0.149,0.129,0.128,0.124,0.107,0.1,0.098,0.094,0.091,0.071,0.068,0.066,0.059]
|
COD
|
2237632
|
C6H10ClN3O3
|
data_[H40C24N12Cl4O12]
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 [Pnma]
_cell_length_a [7.3695]
_cell_length_b [8.2367]
_cell_length_c [14.2398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H10C6N3ClO3]
_chemical_formula_sum '[H40 C24 N12 Cl4 O12]'
_cell_volume [864.3610]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0570 0.0479 0.8506 1.0
H H1 8 0.0830 0.6070 0.7766 1.0
H H2 8 0.0979 0.1000 0.1534 1.0
H H3 8 0.1040 0.0966 0.6075 1.0
H H4 8 0.2356 0.0507 0.9829 1.0
C C5 8 0.1389 0.6655 0.9152 1.0
C C6 8 0.1707 0.1654 0.5526 1.0
C C7 8 0.2346 0.5807 0.9834 1.0
N N8 8 0.0396 0.5759 0.8431 1.0
N N9 4 0.2199 0.7500 0.3046 1.0
Cl Cl10 4 0.1582 0.7500 0.6535 1.0
O O11 8 0.1566 0.6174 0.2787 1.0
O O12 4 0.1446 0.2500 0.8614 1.0
]
|
[0.341,0.275,0.268,0.413,0.24,0.898,0.294,0.95,0.459,0.61,0.759,0.37,0.394,0.777,0.569,0.73,0.641,0.369,0.421,0.277,1.0,0.921,0.515,0.45,0.435,0.423,0.398,0.371,0.361,0.356,0.336,0.329,0.329,0.321,0.303,0.301,0.278,0.27,0.255,0.253]
|
COD
|
2108430
|
C5H7Cl4N2Sb
|
data_[Sb4H28C19.9712N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
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 [13.3923]
_cell_length_b [12.8150]
_cell_length_c [7.8256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sb4H28C19.9712N8Cl16]
_chemical_formula_sum '[Sb4 H28 C19.9712 N8 Cl16]'
_cell_volume [1116.8986]
_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
[
Sb Sb0 4 0.0000 0.0736 0.7500 1.0
H H1 8 0.0200 0.2462 0.2755 0.5
H H2 8 0.0523 0.3914 0.8445 0.5
H H3 8 0.1114 0.4616 0.9564 0.5
H H4 8 0.1644 0.2763 0.5405 0.5
H H5 8 0.1772 0.3275 0.5646 0.5
H H6 8 0.1880 0.4993 0.5891 0.5
H H7 8 0.2012 0.3813 0.6449 0.5
C C8 8 0.0255 0.3208 0.2875 0.5
C C9 8 0.0440 0.4658 0.8270 0.5
C C10 8 0.0521 0.4937 0.3490 0.5
C C11 8 0.0613 0.3877 0.3690 0.5
C C12 8 0.1162 0.3699 0.4550 0.4964
N N13 8 0.1272 0.4723 0.4770 0.5
N N14 8 0.1529 0.3433 0.5376 0.5
Cl Cl15 8 0.1201 0.2018 0.0028 1.0
Cl Cl16 8 0.1513 0.0801 0.6331 1.0
]
|
[0.78,0.337,0.277,0.445,0.304,0.297,0.952,0.234,0.822,0.519,0.51,0.617,0.891,0.357,0.384,0.573,0.741,0.426,0.899,0.736,1.0,0.497,0.27,0.247,0.235,0.221,0.217,0.211,0.209,0.209,0.207,0.144,0.142,0.137,0.12,0.112,0.111,0.108,0.098,0.093]
|
COD
|
2209465
|
C7H5Cl2NO
|
data_[H20C28N4Cl8O4]
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 [3.8066]
_cell_length_b [14.2750]
_cell_length_c [14.5300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7NCl2O]
_chemical_formula_sum '[H20 C28 N4 Cl8 O4]'
_cell_volume [787.4786]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0676 0.0609 0.5595 1.0
H H1 4 0.1220 0.7161 0.0834 1.0
H H2 4 0.3559 0.0020 0.1441 1.0
H H3 4 0.3862 0.7302 0.8975 1.0
H H4 4 0.4438 0.5147 0.2037 1.0
C C5 4 0.1548 0.6570 0.1096 1.0
C C6 4 0.2703 0.7242 0.2671 1.0
C C7 4 0.2834 0.6493 0.2067 1.0
C C8 4 0.3955 0.7183 0.3586 1.0
C C9 4 0.4290 0.5662 0.2424 1.0
C C10 4 0.4492 0.0584 0.1667 1.0
C C11 4 0.4660 0.1347 0.1095 1.0
N N12 4 0.0879 0.5857 0.0607 1.0
Cl Cl13 4 0.0899 0.6689 0.7294 1.0
Cl Cl14 4 0.3075 0.1262 0.9951 1.0
O O15 4 0.0270 0.1089 0.5297 1.0
]
|
[0.294,0.299,0.277,0.273,0.273,0.372,0.525,0.564,0.309,0.392,0.515,0.559,0.587,0.601,0.51,0.283,0.318,0.685,0.346,0.269,1.0,0.917,0.715,0.591,0.336,0.295,0.257,0.253,0.235,0.228,0.206,0.206,0.185,0.18,0.178,0.173,0.17,0.149,0.143,0.141]
|
COD
|
2220433
|
C14H17Mo2
|
data_[Mo8H68C56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.8440]
_cell_length_b [11.3036]
_cell_length_c [6.2981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mo2H17C14]
_chemical_formula_sum '[Mo8 H68 C56]'
_cell_volume [1270.3358]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.0071 0.2500 0.4273 1.0
Mo Mo1 4 0.1382 0.2500 0.5975 1.0
H H2 8 0.0217 0.6507 0.0129 1.0
H H3 8 0.0589 0.5278 0.7551 1.0
H H4 8 0.0858 0.1550 0.4210 1.0
H H5 8 0.1121 0.5714 0.4431 1.0
H H6 8 0.1804 0.0715 0.9374 1.0
H H7 8 0.2248 0.6511 0.8741 1.0
H H8 8 0.2309 0.0280 0.6222 1.0
H H9 4 0.0410 0.2500 0.7000 1.0
H H10 4 0.1318 0.7500 0.3009 1.0
H H11 4 0.1548 0.2500 0.0725 1.0
C C12 8 0.0406 0.6873 0.8881 1.0
C C13 8 0.0651 0.6097 0.7262 1.0
C C14 8 0.0975 0.6370 0.5277 1.0
C C15 8 0.1939 0.1372 0.8514 1.0
C C16 8 0.2266 0.1099 0.6537 1.0
C C17 8 0.2460 0.6876 0.9960 1.0
C C18 4 0.1108 0.7500 0.4396 1.0
C C19 4 0.1786 0.2500 0.9377 1.0
]
|
[0.174,0.166,0.682,0.536,0.734,0.735,0.241,0.835,0.206,0.564,0.679,0.11,0.352,0.501,0.658,0.32,0.564,0.413,0.39,0.332,1.0,0.366,0.329,0.316,0.316,0.312,0.261,0.241,0.239,0.234,0.233,0.226,0.212,0.202,0.199,0.193,0.187,0.187,0.186,0.185]
|
COD
|
2213754
|
C10H16Cl2N4O8
|
data_[H16C10N4Cl2O8]
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 [5.5570]
_cell_length_b [7.6280]
_cell_length_c [9.6139]
_cell_angle_alpha [95.2730]
_cell_angle_beta [96.0740]
_cell_angle_gamma [95.8530]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C5N2ClO4]
_chemical_formula_sum '[H16 C10 N4 Cl2 O8]'
_cell_volume [400.9432]
_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 0.2264 0.8723 0.4335 1.0
H H1 2 0.2274 0.1888 0.9232 1.0
H H2 2 0.2421 0.3851 0.6705 1.0
H H3 2 0.2504 0.9066 0.1929 1.0
H H4 2 0.2619 0.4976 0.9310 1.0
H H5 2 0.3180 0.4413 0.0827 1.0
H H6 2 0.4685 0.3031 0.4741 1.0
H H7 2 0.4976 0.1976 0.9921 1.0
C C8 2 0.3476 0.8438 0.2504 1.0
C C9 2 0.3720 0.3173 0.6733 1.0
C C10 2 0.3774 0.4434 0.9915 1.0
C C11 2 0.3881 0.2540 0.9295 1.0
C C12 2 0.4960 0.2722 0.5653 1.0
N N13 2 0.3307 0.8272 0.3850 1.0
N N14 2 0.4720 0.2449 0.7885 1.0
Cl Cl15 2 0.0860 0.7875 0.7316 1.0
O O16 2 0.0172 0.8598 0.8623 1.0
O O17 2 0.0428 0.9096 0.6275 1.0
O O18 2 0.0516 0.3804 0.3118 1.0
O O19 2 0.3407 0.7663 0.7475 1.0
]
|
[0.237,0.262,0.27,0.241,0.335,0.366,0.327,0.207,0.231,0.318,0.291,0.234,0.443,0.378,0.362,0.258,0.483,0.604,0.196,0.542,1.0,0.795,0.785,0.556,0.505,0.422,0.408,0.388,0.387,0.366,0.36,0.309,0.273,0.266,0.252,0.239,0.226,0.222,0.194,0.194]
|
COD
|
2200819
|
H2KLiO5W
|
data_[K8Li8H16W8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.7670]
_cell_length_b [12.8760]
_cell_length_c [10.6710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KLiH2WO5]
_chemical_formula_sum '[K8 Li8 H16 W8 O40]'
_cell_volume [1067.1842]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1933 0.1318 0.1969 1.0
Li Li1 8 0.0162 0.1775 0.9315 1.0
H H2 8 0.1640 0.5345 0.4470 1.0
H H3 8 0.2340 0.6370 0.4740 1.0
W W4 8 0.0621 0.6248 0.8690 1.0
O O5 8 0.0312 0.0056 0.6694 1.0
O O6 8 0.0663 0.1933 0.5193 1.0
O O7 8 0.0782 0.7027 0.7332 1.0
O O8 8 0.1350 0.6037 0.4492 1.0
O O9 8 0.2292 0.1022 0.9332 1.0
]
|
[0.308,0.635,0.495,0.613,0.38,0.854,0.519,0.416,0.381,0.357,0.282,0.632,0.272,0.442,0.839,0.54,0.184,0.759,0.618,0.873,1.0,0.811,0.745,0.715,0.705,0.67,0.66,0.646,0.639,0.633,0.63,0.621,0.621,0.612,0.606,0.594,0.593,0.592,0.581,0.581]
|
COD
|
2236324
|
C2H6BaCl2OS
|
data_[Ba36H216C72S36Cl72O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [15.6800]
_cell_length_b [15.6800]
_cell_length_c [33.8480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [BaH6C2SCl2O]
_chemical_formula_sum '[Ba36 H216 C72 S36 Cl72 O36]'
_cell_volume [7207.0206]
_cell_formula_units_Z [36]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 36 0.0371 0.1914 0.0548 1.0
H H1 36 0.0390 0.4270 0.5359 1.0
H H2 36 0.0448 0.1215 0.1752 1.0
H H3 36 0.0457 0.2047 0.2011 1.0
H H4 36 0.0478 0.1604 0.7126 1.0
H H5 36 0.0493 0.1918 0.8672 1.0
H H6 36 0.0740 0.4868 0.4963 1.0
C C7 36 0.0385 0.2383 0.8528 1.0
C C8 36 0.0851 0.1785 0.1910 1.0
S S9 36 0.0642 0.4846 0.3282 1.0
Cl Cl10 36 0.0428 0.2303 0.9619 1.0
Cl Cl11 18 0.0000 0.3003 0.7500 1.0
Cl Cl12 12 0.0000 0.0000 0.1041 1.0
Cl Cl13 6 0.0000 0.0000 0.0000 1.0
O O14 36 0.0557 0.5197 0.7912 1.0
]
|
[0.889,0.628,0.542,0.478,0.664,0.914,0.522,0.63,0.636,0.441,0.765,0.731,0.575,0.925,0.817,0.735,0.979,0.426,0.436,0.47,1.0,0.587,0.579,0.544,0.531,0.52,0.493,0.484,0.478,0.461,0.457,0.443,0.413,0.399,0.359,0.348,0.329,0.314,0.314,0.309]
|
COD
|
2240887
|
MoO4Zn
|
data_[Zn2Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.6980]
_cell_length_b [5.7380]
_cell_length_c [4.8960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [ZnMoO4]
_chemical_formula_sum '[Zn2 Mo2 O8]'
_cell_volume [131.9801]
_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 0.3082 0.2500 1.0
Mo Mo1 2 0.0000 0.1881 0.7500 1.0
O O2 4 0.2165 0.1050 0.4397 1.0
O O3 4 0.2538 0.3764 0.9014 1.0
]
|
[0.557,0.557,0.341,0.339,0.911,0.612,0.667,0.63,0.89,0.683,0.346,0.718,0.769,0.866,0.715,0.613,0.543,0.408,0.602,0.627,1.0,0.873,0.863,0.852,0.622,0.612,0.601,0.566,0.548,0.538,0.523,0.516,0.51,0.508,0.484,0.467,0.461,0.46,0.442,0.425]
|
COD
|
2217056
|
C7H4Br2O3
|
data_[H32C56Br16O24]
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 [C2/c]
_cell_length_a [10.7700]
_cell_length_b [11.0820]
_cell_length_c [14.8790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C7Br2O3]
_chemical_formula_sum '[H32 C56 Br16 O24]'
_cell_volume [1710.3874]
_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 0.0578 0.2005 0.6659 1.0
H H1 8 0.1651 0.2410 0.1960 1.0
H H2 8 0.1712 0.1172 0.4654 1.0
H H3 8 0.2125 0.3536 0.9781 1.0
C C4 8 0.0092 0.1959 0.3885 1.0
C C5 8 0.0523 0.0171 0.8998 1.0
C C6 8 0.0694 0.0390 0.6614 1.0
C C7 8 0.0907 0.1018 0.4246 1.0
C C8 8 0.1110 0.1766 0.1720 1.0
C C9 8 0.1390 0.1185 0.9393 1.0
C C10 8 0.1491 0.0593 0.1960 1.0
Br Br11 8 0.0644 0.3558 0.4260 1.0
Br Br12 8 0.1857 0.4702 0.7229 1.0
O O13 8 0.1105 0.2248 0.9197 1.0
O O14 8 0.1134 0.1506 0.6891 1.0
O O15 8 0.2480 0.0861 0.9980 1.0
]
|
[0.342,0.481,0.712,0.481,0.581,0.366,0.319,0.366,0.588,0.581,0.676,0.817,0.319,0.405,0.567,0.523,0.418,0.553,0.318,0.384,1.0,0.199,0.195,0.189,0.184,0.174,0.173,0.165,0.138,0.135,0.121,0.12,0.12,0.115,0.108,0.102,0.101,0.099,0.096,0.095]
|
COD
|
2109027
|
C2H8NO5P
|
data_[P4H32C8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4070]
_cell_length_b [8.4868]
_cell_length_c [9.7872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH8C2NO5]
_chemical_formula_sum '[P4 H32 C8 N4 O20]'
_cell_volume [605.0746]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2429 0.1863 0.4918 1.0
H H1 4 0.0478 0.0389 0.5275 0.5
H H2 4 0.0968 0.6524 0.2673 1.0
H H3 4 0.1844 0.0045 0.1341 1.0
H H4 4 0.2131 0.7499 0.8883 1.0
H H5 4 0.2412 0.1789 0.3917 1.0
H H6 4 0.3237 0.5027 0.3827 1.0
H H7 4 0.3584 0.5253 0.2426 1.0
H H8 4 0.4465 0.0355 0.5048 0.5
H H9 4 0.4633 0.6137 0.3573 1.0
C C10 4 0.2170 0.6978 0.3008 1.0
C C11 4 0.2600 0.6829 0.6967 1.0
N N12 4 0.3540 0.5727 0.3230 1.0
O O13 4 0.0490 0.1347 0.5166 1.0
O O14 4 0.1469 0.5634 0.6816 1.0
O O15 4 0.2812 0.1430 0.0325 1.0
O O16 4 0.3837 0.6994 0.6364 1.0
O O17 4 0.3943 0.0754 0.5633 1.0
]
|
[0.296,0.428,0.875,0.56,0.297,0.271,0.449,0.28,0.6,0.5,0.398,0.546,0.549,0.915,0.272,0.556,0.232,0.753,0.743,0.61,1.0,0.544,0.275,0.275,0.245,0.243,0.241,0.236,0.228,0.195,0.195,0.181,0.177,0.168,0.157,0.144,0.139,0.136,0.134,0.124]
|
COD
|
2018313
|
C14H10N2Se
|
data_[H40C56Se4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.7630]
_cell_length_b [5.7960]
_cell_length_c [7.2130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C14SeN2]
_chemical_formula_sum '[H40 C56 Se4 N8]'
_cell_volume [1086.1746]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0890 0.0217 0.5302 1.0
H H1 8 0.1266 0.3817 0.3861 1.0
H H2 8 0.1751 0.0770 0.6931 1.0
H H3 8 0.2109 0.4464 0.5411 1.0
H H4 8 0.2343 0.2080 0.1926 1.0
C C5 8 0.0449 0.3517 0.8391 1.0
C C6 8 0.0984 0.3062 0.9412 1.0
C C7 8 0.1135 0.0974 0.0329 1.0
C C8 8 0.1360 0.4744 0.9475 1.0
C C9 8 0.1646 0.0640 0.1282 1.0
C C10 8 0.1858 0.4374 0.0392 1.0
C C11 8 0.1994 0.2331 0.1283 1.0
Se Se12 4 0.0000 0.1045 0.7500 1.0
N N13 8 0.0255 0.4434 0.2995 1.0
]
|
[0.714,0.415,0.23,0.351,0.542,0.407,0.848,0.351,0.777,0.944,0.314,0.94,0.499,0.499,0.592,0.449,0.415,0.848,0.594,0.521,1.0,0.219,0.219,0.191,0.18,0.113,0.11,0.102,0.1,0.097,0.094,0.088,0.087,0.085,0.085,0.081,0.078,0.075,0.072,0.068]
|
COD
|
2215991
|
C13H14Br2Ti
|
data_[Ti4H56C52Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1890]
_cell_length_b [9.7180]
_cell_length_c [10.8200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0801]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiH14C13Br2]
_chemical_formula_sum '[Ti4 H56 C52 Br8]'
_cell_volume [1285.0975]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.0000 0.3173 0.7500 1.0
H H1 8 0.0692 0.3643 0.0475 1.0
H H2 8 0.0935 0.1476 0.3752 1.0
H H3 8 0.1141 0.1378 0.2419 1.0
H H4 8 0.1311 0.3615 0.5749 1.0
H H5 8 0.1485 0.1604 0.9719 1.0
H H6 8 0.1653 0.0281 0.3544 1.0
H H7 8 0.1787 0.1604 0.7305 1.0
C C8 8 0.0122 0.1080 0.6515 1.0
C C9 8 0.0300 0.2992 0.9848 1.0
C C10 8 0.0747 0.1831 0.9426 1.0
C C11 8 0.0818 0.2977 0.5840 1.0
C C12 8 0.1029 0.0858 0.3111 1.0
C C13 8 0.1089 0.1829 0.6708 1.0
C C14 4 0.0000 0.0042 0.7500 1.0
Br Br15 8 0.1526 0.4887 0.8412 1.0
]
|
[0.494,0.532,0.385,0.31,0.591,0.831,0.805,0.831,0.26,0.954,0.46,0.458,0.627,0.652,0.975,0.538,0.363,0.71,0.944,0.456,1.0,0.597,0.594,0.59,0.559,0.547,0.512,0.488,0.46,0.448,0.443,0.437,0.419,0.413,0.391,0.387,0.382,0.381,0.378,0.36]
|
COD
|
2208670
|
C19H18O3
|
data_[H72C76O12]
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 [Aea2]
_cell_length_a [7.2756]
_cell_length_b [33.5830]
_cell_length_c [6.1320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [H18C19O3]
_chemical_formula_sum '[H72 C76 O12]'
_cell_volume [1498.2713]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0414 0.1951 0.3277 1.0
H H1 8 0.0660 0.2401 0.2480 1.0
H H2 8 0.0728 0.0283 0.7381 1.0
H H3 8 0.1209 0.4441 0.8832 1.0
H H4 8 0.1369 0.0743 0.0280 1.0
H H5 8 0.1417 0.1376 0.1804 1.0
H H6 8 0.1495 0.3842 0.0134 1.0
H H7 8 0.1527 0.3212 0.1690 1.0
H H8 8 0.2177 0.2075 0.1870 1.0
C C9 8 0.0019 0.4119 0.2517 1.0
C C10 8 0.0043 0.3353 0.4389 1.0
C C11 8 0.0145 0.0482 0.6529 1.0
C C12 8 0.0436 0.4624 0.9579 1.0
C C13 8 0.0801 0.0956 0.9520 1.0
C C14 8 0.0818 0.1333 0.0448 1.0
C C15 8 0.0861 0.2122 0.2094 1.0
C C16 8 0.0898 0.3800 0.1492 1.0
C C17 8 0.0914 0.3424 0.2415 1.0
C C18 4 0.0000 0.0000 0.3446 1.0
O O19 8 0.0121 0.2970 0.5122 1.0
O O20 4 0.0000 0.0000 0.1441 1.0
]
|
[0.453,0.739,0.372,0.235,0.545,0.676,0.117,0.918,0.493,0.295,0.808,0.924,0.228,0.683,0.876,0.914,0.78,0.362,0.442,0.836,1.0,0.692,0.476,0.307,0.265,0.255,0.219,0.182,0.18,0.167,0.159,0.159,0.155,0.151,0.139,0.136,0.134,0.099,0.093,0.086]
|
COD
|
2236066
|
C12H17NO4
|
data_[H68C48N4O16]
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 [16.0585]
_cell_length_b [9.1527]
_cell_length_c [11.5866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H17C12NO4]
_chemical_formula_sum '[H68 C48 N4 O16]'
_cell_volume [1247.2043]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0097 0.0155 0.3823 1.0
H H1 8 0.0278 0.3165 0.3914 1.0
H H2 8 0.0565 0.2951 0.9120 1.0
H H3 8 0.0812 0.1049 0.6761 1.0
H H4 8 0.1072 0.0157 0.2930 1.0
H H5 8 0.1224 0.2929 0.8565 1.0
H H6 8 0.1473 0.1734 0.9737 1.0
H H7 8 0.1802 0.4050 0.6406 1.0
H H8 4 0.2500 0.2500 0.5000 1.0
C C9 8 0.0165 0.3901 0.4348 1.0
C C10 8 0.0489 0.0450 0.7053 1.0
C C11 8 0.0894 0.2334 0.8849 1.0
C C12 8 0.0919 0.5537 0.6501 1.0
C C13 8 0.1080 0.4434 0.5843 1.0
C C14 8 0.1927 0.3905 0.3131 1.0
N N15 4 0.0000 0.1392 0.7500 1.0
O O16 8 0.1722 0.2832 0.3606 1.0
O O17 8 0.2141 0.0539 0.6122 1.0
]
|
[0.562,0.274,0.473,0.543,0.886,0.213,0.717,0.95,0.655,0.136,0.639,0.565,0.317,0.246,0.955,0.781,0.9,0.928,0.43,0.38,1.0,0.983,0.81,0.676,0.675,0.562,0.539,0.535,0.326,0.27,0.259,0.257,0.246,0.202,0.189,0.165,0.164,0.162,0.159,0.157]
|
COD
|
2206052
|
C7H5Cl2NO2
|
data_[H20C28N4Cl8O8]
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_12_12_1]
_cell_length_a [4.9893]
_cell_length_b [6.3013]
_cell_length_c [26.7900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H5C7N(ClO)2]
_chemical_formula_sum '[H20 C28 N4 Cl8 O8]'
_cell_volume [842.2528]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0056 0.3934 0.5579 1.0
H H1 4 0.0540 0.0260 0.5409 1.0
H H2 4 0.0725 0.1570 0.2903 1.0
H H3 4 0.0797 0.2631 0.0099 1.0
H H4 4 0.0999 0.6354 0.6203 1.0
C C5 4 0.0244 0.0278 0.8743 1.0
C C6 4 0.0825 0.8825 0.9116 1.0
C C7 4 0.1033 0.2890 0.3585 1.0
C C8 4 0.1544 0.0096 0.8294 1.0
C C9 4 0.1593 0.1472 0.3210 1.0
C C10 4 0.1768 0.4288 0.4466 1.0
C C11 4 0.2326 0.2780 0.4048 1.0
N N12 4 0.1057 0.4893 0.9673 1.0
Cl Cl13 4 0.0816 0.1880 0.7819 1.0
Cl Cl14 4 0.1255 0.9881 0.1541 1.0
O O15 4 0.0503 0.9707 0.0385 1.0
O O16 4 0.1347 0.3852 0.0126 1.0
]
|
[0.336,0.276,0.276,0.242,0.493,0.263,0.263,0.381,0.381,0.401,0.221,0.293,0.293,0.314,0.387,0.609,0.37,0.327,0.431,0.531,1.0,0.81,0.802,0.697,0.582,0.574,0.572,0.56,0.558,0.531,0.508,0.498,0.494,0.486,0.438,0.428,0.413,0.398,0.383,0.365]
|
COD
|
2222909
|
C7H6FNO2
|
data_[H24C28N4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.1560]
_cell_length_b [9.7510]
_cell_length_c [8.6764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H6C7NO2F]
_chemical_formula_sum '[H24 C28 N4 O8 F4]'
_cell_volume [520.8196]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0460 0.3860 0.9290 1.0
H H1 4 0.1080 0.5590 0.0940 1.0
H H2 4 0.1123 0.0129 0.9979 1.0
H H3 4 0.1219 0.8782 0.2440 1.0
H H4 4 0.1657 0.0184 0.7363 1.0
H H5 4 0.1986 0.8204 0.5958 1.0
C C6 4 0.0951 0.8001 0.1852 1.0
C C7 4 0.1159 0.8034 0.0185 1.0
C C8 4 0.1262 0.9309 0.9436 1.0
C C9 4 0.1279 0.6828 0.9328 1.0
C C10 4 0.1545 0.6950 0.7755 1.0
C C11 4 0.1569 0.9332 0.7861 1.0
C C12 4 0.1754 0.8167 0.7001 1.0
N N13 4 0.0412 0.6849 0.2440 1.0
O O14 4 0.0221 0.6918 0.4058 1.0
O O15 4 0.1142 0.5571 0.9956 1.0
F F16 4 0.1644 0.5740 0.6972 1.0
]
|
[0.342,0.409,0.357,0.536,0.448,0.828,0.434,0.542,0.152,0.935,0.754,0.648,0.92,0.326,0.77,0.202,0.464,0.476,0.397,0.933,1.0,0.581,0.209,0.141,0.138,0.132,0.13,0.105,0.091,0.087,0.085,0.084,0.08,0.075,0.075,0.071,0.069,0.064,0.061,0.055]
|
COD
|
2204837
|
C4H16N6NiO6
|
data_[Ni2H32C8N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [8.2382]
_cell_length_b [10.0125]
_cell_length_c [7.8277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH16C4(NO)6]
_chemical_formula_sum '[Ni2 H32 C8 N12 O12]'
_cell_volume [598.6611]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0337 0.0338 0.6890 1.0
H H2 4 0.0772 0.6846 0.3330 1.0
H H3 4 0.0990 0.0416 0.9095 1.0
H H4 4 0.1883 0.6638 0.2046 1.0
H H5 4 0.2832 0.1751 0.8449 1.0
H H6 4 0.2988 0.0859 0.6991 1.0
H H7 4 0.3140 0.6620 0.5849 1.0
H H8 4 0.3899 0.7336 0.4650 1.0
C C9 4 0.1325 0.0141 0.8058 1.0
C C10 4 0.1740 0.6333 0.3185 1.0
N N11 4 0.2901 0.0875 0.8129 1.0
N N12 4 0.3284 0.0580 0.3331 1.0
N N13 4 0.3379 0.6554 0.4794 1.0
O O14 4 0.2690 0.1296 0.4279 1.0
O O15 4 0.3045 0.5656 0.8278 1.0
O O16 4 0.4085 0.1111 0.2437 1.0
]
|
[0.239,0.358,0.259,0.135,0.463,0.698,0.359,0.338,0.371,0.314,0.636,0.422,0.424,0.577,0.393,0.597,0.859,0.935,0.395,0.488,1.0,0.636,0.605,0.433,0.265,0.259,0.246,0.246,0.239,0.234,0.216,0.209,0.204,0.186,0.148,0.145,0.144,0.14,0.139,0.138]
|
COD
|
2205613
|
CoH16N2O16P4
|
data_[Co1P4H16N2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0670]
_cell_length_b [7.3680]
_cell_length_c [7.8520]
_cell_angle_alpha [81.2300]
_cell_angle_beta [70.6800]
_cell_angle_gamma [88.5400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoP4H16(NO8)2]
_chemical_formula_sum '[Co1 P4 H16 N2 O16]'
_cell_volume [381.1791]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.5000 0.0000 1.0
P P1 2 0.1543 0.7428 0.2582 1.0
P P2 2 0.2590 0.2117 0.7428 1.0
H H3 2 0.1010 0.7070 0.6699 1.0
H H4 2 0.1200 0.8100 0.7910 1.0
H H5 2 0.2330 0.9660 0.0570 1.0
H H6 2 0.3370 0.3800 0.1750 1.0
H H7 2 0.3740 0.1800 0.1940 1.0
H H8 2 0.4210 0.2920 0.3145 1.0
H H9 2 0.4380 0.7300 0.4280 1.0
H H10 2 0.4576 0.6870 0.8790 1.0
N N11 2 0.4180 0.2914 0.2012 1.0
O O12 2 0.0602 0.7164 0.7815 1.0
O O13 2 0.0836 0.2331 0.6526 1.0
O O14 2 0.1916 0.6186 0.1155 1.0
O O15 2 0.2243 0.6754 0.4176 1.0
O O16 2 0.2456 0.0173 0.8417 1.0
O O17 2 0.2468 0.9382 0.1667 1.0
O O18 2 0.2489 0.3585 0.8583 1.0
O O19 2 0.4429 0.2397 0.5638 1.0
]
|
[0.205,0.381,0.308,0.324,0.284,0.415,0.283,0.473,0.578,0.533,0.354,0.6,0.272,0.638,0.875,0.556,0.574,0.526,0.344,0.28,1.0,0.929,0.856,0.84,0.655,0.533,0.507,0.507,0.481,0.481,0.46,0.432,0.419,0.414,0.404,0.396,0.395,0.382,0.376,0.375]
|
COD
|
2210428
|
C6H5FN2O
|
data_[H20C24N8O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0060]
_cell_length_b [8.5250]
_cell_length_c [9.2600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6N2OF]
_chemical_formula_sum '[H20 C24 N8 O4 F4]'
_cell_volume [631.6214]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0090 0.7406 0.7942 1.0
H H1 4 0.1220 0.5070 0.8817 1.0
H H2 4 0.3200 0.0863 0.0889 1.0
H H3 4 0.3404 0.5144 0.0538 1.0
H H4 4 0.4650 0.1344 0.8057 1.0
C C5 4 0.0962 0.7395 0.8632 1.0
C C6 4 0.1634 0.6027 0.9152 1.0
C C7 4 0.1641 0.6257 0.4182 1.0
C C8 4 0.2933 0.6068 0.0179 1.0
C C9 4 0.3514 0.7495 0.5660 1.0
C C10 4 0.4872 0.7321 0.6761 1.0
N N11 4 0.2863 0.6128 0.5158 1.0
N N12 4 0.4620 0.1489 0.2545 1.0
O O13 4 0.3320 0.1849 0.1552 1.0
F F14 4 0.1048 0.0145 0.8698 1.0
]
|
[0.322,0.269,0.439,0.584,0.169,0.263,0.388,0.667,0.639,0.434,0.343,0.525,0.446,0.455,0.337,0.25,0.333,0.966,0.282,0.231,1.0,0.304,0.146,0.105,0.095,0.091,0.082,0.072,0.065,0.064,0.061,0.057,0.057,0.055,0.054,0.05,0.046,0.044,0.044,0.043]
|
COD
|
2232846
|
C8H14O12Sr2
|
data_[Sr4H28C16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7085]
_cell_length_b [7.9671]
_cell_length_c [12.6769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrH7(C2O3)2]
_chemical_formula_sum '[Sr4 H28 C16 O24]'
_cell_volume [695.5398]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.3844 0.5431 0.1053 1.0
H H1 4 0.0480 0.7227 0.0104 1.0
H H2 4 0.1669 0.6377 0.6089 1.0
H H3 4 0.1706 0.0434 0.2563 1.0
H H4 4 0.1758 0.5920 0.3757 1.0
H H5 4 0.1986 0.1483 0.1878 1.0
H H6 4 0.2032 0.1013 0.8925 1.0
H H7 4 0.4758 0.0597 0.8844 1.0
C C8 4 0.0923 0.0252 0.7051 1.0
C C9 4 0.2198 0.0043 0.8553 1.0
C C10 4 0.4379 0.5185 0.4245 1.0
C C11 4 0.4776 0.6966 0.4037 1.0
O O12 4 0.0836 0.0137 0.3608 1.0
O O13 4 0.1496 0.7167 0.5536 1.0
O O14 4 0.1663 0.0870 0.6540 1.0
O O15 4 0.2393 0.0561 0.2301 1.0
O O16 4 0.4756 0.6862 0.9689 1.0
O O17 4 0.4868 0.2208 0.1776 1.0
]
|
[0.294,0.227,0.322,0.447,0.506,0.398,0.532,0.651,0.388,0.473,0.473,0.483,0.488,0.447,0.613,0.463,0.547,0.82,0.589,0.158,1.0,0.901,0.805,0.677,0.672,0.669,0.666,0.651,0.617,0.589,0.553,0.548,0.544,0.54,0.533,0.493,0.478,0.441,0.437,0.435]
|
COD
|
2224850
|
Br2O6Pb3Te2
|
data_[Te8Pb12Br8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.9151]
_cell_length_b [5.6813]
_cell_length_c [11.0623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Te2Pb3(BrO3)2]
_chemical_formula_sum '[Te8 Pb12 Br8 O24]'
_cell_volume [1031.2994]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.1051 0.5000 0.0476 1.0
Te Te1 4 0.1298 0.0000 0.5853 1.0
Pb Pb2 4 0.0262 0.0000 0.1979 1.0
Pb Pb3 4 0.1637 0.5000 0.3932 1.0
Pb Pb4 4 0.2384 0.5000 0.7897 1.0
Br Br5 4 0.0397 0.5000 0.6897 1.0
Br Br6 4 0.1814 0.0000 0.9007 1.0
O O7 8 0.1315 0.2630 0.1840 1.0
O O8 8 0.2091 0.2380 0.6123 1.0
O O9 4 0.0000 0.2940 0.0000 1.0
O O10 4 0.1116 0.0000 0.4113 1.0
]
|
[0.346,0.974,0.241,0.977,0.823,0.49,0.96,0.496,0.467,0.859,0.664,0.72,0.793,0.762,0.585,0.72,0.338,0.786,0.814,0.824,1.0,0.96,0.949,0.831,0.761,0.621,0.588,0.554,0.399,0.349,0.27,0.252,0.223,0.213,0.194,0.182,0.167,0.147,0.133,0.133]
|
COD
|
2202360
|
Cs4Ge2S8
|
data_[Cs8Ge4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7210]
_cell_length_b [7.3640]
_cell_length_c [9.8200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2GeS4]
_chemical_formula_sum '[Cs8 Ge4 S16]'
_cell_volume [898.5233]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0841 0.5000 0.8499 1.0
Cs Cs1 4 0.1637 0.0000 0.2882 1.0
Ge Ge2 4 0.1558 0.0000 0.7013 1.0
S S3 8 0.0794 0.2428 0.5310 1.0
S S4 4 0.1249 0.0000 0.8911 1.0
S S5 4 0.1869 0.5000 0.2642 1.0
]
|
[0.277,0.568,0.548,0.319,0.647,0.643,0.338,0.834,0.696,0.445,0.839,0.846,0.823,0.615,0.238,0.313,0.55,0.998,0.606,0.634,1.0,0.941,0.887,0.682,0.538,0.487,0.472,0.452,0.337,0.337,0.331,0.325,0.321,0.304,0.301,0.3,0.29,0.27,0.265,0.255]
|
COD
|
2104670
|
F4MoN2O2
|
data_[Mo3.976N8O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
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 [Cmcm]
_cell_length_a [5.9672]
_cell_length_b [14.4798]
_cell_length_c [7.1105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Mo3.976N8O8F16]
_chemical_formula_sum '[Mo3.976 N8 O8 F16]'
_cell_volume [614.3747]
_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
[
Mo Mo0 16 0.0237 0.1084 0.2266 0.141
Mo Mo1 4 0.0000 0.1035 0.2500 0.43
N N2 4 0.0000 0.2288 0.7500 1.0
N N3 4 0.0000 0.4382 0.2500 1.0
O O4 4 0.0000 0.0126 0.7500 1.0
F F5 16 0.2268 0.1193 0.0649 0.75
O O6 16 0.2268 0.1193 0.0649 0.25
F F7 4 0.0000 0.2458 0.2500 1.0
]
|
[0.754,0.731,0.915,0.56,0.901,0.502,0.806,0.36,0.298,0.779,0.408,0.882,0.739,0.814,0.683,0.981,0.756,0.892,0.959,0.774,1.0,0.762,0.72,0.649,0.587,0.564,0.541,0.535,0.422,0.372,0.366,0.345,0.315,0.299,0.293,0.262,0.246,0.238,0.234,0.225]
|
COD
|
2300008
|
C2H2N4O3
|
data_[H8C8N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3207]
_cell_length_b [5.5215]
_cell_length_c [9.1102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C2N4O3]
_chemical_formula_sum '[H8 C8 N16 O12]'
_cell_volume [460.4373]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0600 0.0100 0.6840 1.0
H H1 4 0.4140 0.1410 0.2990 1.0
C C2 4 0.2014 0.2430 0.2747 1.0
C C3 4 0.2615 0.5437 0.1432 1.0
N N4 4 0.1477 0.0559 0.6940 1.0
N N5 4 0.2481 0.7434 0.5504 1.0
N N6 4 0.3460 0.2414 0.2643 1.0
N N7 4 0.3837 0.0692 0.6828 1.0
O O8 4 0.1295 0.6456 0.5238 1.0
O O9 4 0.1374 0.0938 0.3388 1.0
O O10 4 0.3576 0.6762 0.5056 1.0
]
|
[0.317,0.364,0.317,0.36,0.754,0.32,0.86,0.565,0.532,0.281,0.437,0.26,0.672,0.618,0.281,0.32,0.674,0.37,0.719,0.245,1.0,0.731,0.7,0.591,0.422,0.214,0.176,0.17,0.167,0.153,0.142,0.127,0.112,0.099,0.097,0.09,0.087,0.086,0.084,0.08]
|
COD
|
2201417
|
C6H9N3OS
|
data_[H72C48S8N24O8]
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 [Pbcn]
_cell_length_a [7.9246]
_cell_length_b [12.5430]
_cell_length_c [16.0150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H9C6SN3O]
_chemical_formula_sum '[H72 C48 S8 N24 O8]'
_cell_volume [1591.8631]
_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 0.0073 0.4524 0.4252 1.0
H H1 8 0.0076 0.3405 0.8936 1.0
H H2 8 0.0410 0.3466 0.1211 1.0
H H3 8 0.0585 0.0809 0.9471 1.0
H H4 8 0.1301 0.2626 0.6413 1.0
H H5 8 0.1321 0.1306 0.8709 1.0
H H6 8 0.1680 0.3986 0.0580 1.0
H H7 8 0.1723 0.3376 0.5658 1.0
H H8 8 0.2210 0.1680 0.2680 1.0
C C9 8 0.0835 0.4128 0.0995 1.0
C C10 8 0.1107 0.3316 0.6172 1.0
C C11 8 0.1365 0.0210 0.3680 1.0
C C12 8 0.1595 0.4762 0.1691 1.0
C C13 8 0.1684 0.4154 0.6762 1.0
C C14 8 0.2344 0.4314 0.2411 1.0
S S15 8 0.0927 0.1362 0.4154 1.0
N N16 8 0.1054 0.0746 0.8990 1.0
N N17 8 0.2123 0.0195 0.2901 1.0
N N18 8 0.2414 0.3882 0.7493 1.0
O O19 8 0.2433 0.1626 0.7641 1.0
]
|
[0.29,0.278,0.373,0.157,0.316,0.495,0.353,0.368,0.123,0.571,0.249,0.684,0.428,0.525,0.52,0.454,0.247,0.243,0.199,0.478,1.0,0.848,0.734,0.712,0.645,0.554,0.491,0.475,0.427,0.38,0.301,0.187,0.183,0.167,0.155,0.144,0.144,0.141,0.128,0.121]
|
COD
|
2018760
|
CHMo2O13Rb3
|
data_[Rb12Mo8H4C4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [11.4720]
_cell_length_b [6.2080]
_cell_length_c [16.6330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Rb3Mo2HCO13]
_chemical_formula_sum '[Rb12 Mo8 H4 C4 O52]'
_cell_volume [1184.5719]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0682 0.7227 0.4433 1.0
Rb Rb1 4 0.0922 0.7560 0.1477 1.0
Rb Rb2 4 0.0972 0.7491 0.8549 1.0
Mo Mo3 4 0.2365 0.2129 0.2588 1.0
Mo Mo4 4 0.2407 0.2052 0.5359 1.0
H H5 4 0.0976 0.7265 0.6558 1.0
C C6 4 0.1343 0.5948 0.6518 1.0
O O7 4 0.0887 0.0682 0.5552 1.0
O O8 4 0.0937 0.1830 0.4767 1.0
O O9 4 0.0941 0.3872 0.2511 1.0
O O10 4 0.0987 0.1344 0.7477 1.0
O O11 4 0.1246 0.2370 0.8263 1.0
O O12 4 0.1315 0.4936 0.5870 1.0
O O13 4 0.1395 0.4298 0.0348 1.0
O O14 4 0.1569 0.4205 0.3277 1.0
O O15 4 0.1812 0.9799 0.2967 1.0
O O16 4 0.1866 0.9946 0.9945 1.0
O O17 4 0.1880 0.5430 0.7148 1.0
O O18 4 0.2153 0.4368 0.9630 1.0
O O19 4 0.2192 0.1495 0.1463 1.0
]
|
[0.641,0.641,0.816,0.816,0.346,0.407,0.689,0.535,0.864,0.864,0.736,0.736,0.924,0.924,0.46,0.438,0.438,0.46,0.832,0.993,1.0,0.906,0.855,0.844,0.723,0.688,0.686,0.657,0.569,0.551,0.531,0.511,0.479,0.459,0.414,0.413,0.408,0.392,0.375,0.342]
|
COD
|
2224195
|
C9H8N2O2
|
data_[H32C36N8O8]
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 [Pna2_1]
_cell_length_a [12.1370]
_cell_length_b [10.8380]
_cell_length_c [6.8310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H8C9(NO)2]
_chemical_formula_sum '[H32 C36 N8 O8]'
_cell_volume [898.5552]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0147 0.1040 0.8742 1.0
H H1 4 0.0847 0.7455 0.9764 1.0
H H2 4 0.1269 0.2523 0.0240 1.0
H H3 4 0.1375 0.6237 0.4943 1.0
H H4 4 0.1408 0.9648 0.5327 1.0
H H5 4 0.1701 0.4897 0.7353 1.0
H H6 4 0.2183 0.9524 0.1328 1.0
H H7 4 0.2466 0.5823 0.3874 1.0
C C8 4 0.0034 0.8647 0.4968 1.0
C C9 4 0.0329 0.2673 0.2705 1.0
C C10 4 0.0636 0.2235 0.0857 1.0
C C11 4 0.0641 0.7768 0.8551 1.0
C C12 4 0.0975 0.9052 0.5932 1.0
C C13 4 0.1114 0.4809 0.3001 1.0
C C14 4 0.1519 0.3409 0.5491 1.0
C C15 4 0.1787 0.5532 0.4462 1.0
C C16 4 0.2030 0.4616 0.6138 1.0
N N17 4 0.0976 0.3606 0.3703 1.0
N N18 4 0.1297 0.8625 0.7709 1.0
O O19 4 0.0738 0.5165 0.1419 1.0
O O20 4 0.1565 0.2409 0.6328 1.0
]
|
[0.602,0.596,0.457,0.301,0.315,0.122,0.189,0.246,0.29,0.31,0.261,0.232,0.478,0.402,0.449,0.403,0.435,0.722,0.344,0.353,1.0,0.764,0.72,0.574,0.512,0.508,0.477,0.447,0.446,0.443,0.419,0.394,0.376,0.364,0.355,0.259,0.253,0.251,0.244,0.243]
|
COD
|
2015877
|
C6H2CdN2O4
|
data_[Cd4H8C24N8O16]
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 [P2_1/c]
_cell_length_a [10.7280]
_cell_length_b [7.7310]
_cell_length_c [8.6740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH2C6(NO2)2]
_chemical_formula_sum '[Cd4 H8 C24 N8 O16]'
_cell_volume [675.7277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3640 0.1426 0.5392 1.0
H H1 4 0.0079 0.1449 0.2713 1.0
H H2 4 0.1070 0.0777 0.6669 1.0
C C3 4 0.0665 0.6704 0.2010 1.0
C C4 4 0.1361 0.5354 0.1650 1.0
C C5 4 0.2109 0.6350 0.6617 1.0
C C6 4 0.2471 0.0533 0.1530 1.0
C C7 4 0.2851 0.7308 0.1300 1.0
C C8 4 0.4176 0.7425 0.6075 1.0
N N9 4 0.1009 0.6654 0.6978 1.0
N N10 4 0.2449 0.5659 0.1275 1.0
O O11 4 0.2452 0.1517 0.2660 1.0
O O12 4 0.2718 0.0980 0.0281 1.0
O O13 4 0.4400 0.6546 0.0065 1.0
O O14 4 0.4930 0.6301 0.6890 1.0
]
|
[0.234,0.436,0.494,0.391,0.828,0.476,0.883,0.476,0.283,0.738,0.127,0.57,0.455,0.38,0.592,0.706,0.562,0.474,0.725,0.575,1.0,0.427,0.341,0.312,0.298,0.265,0.261,0.248,0.246,0.245,0.242,0.233,0.228,0.225,0.222,0.22,0.22,0.217,0.215,0.209]
|
COD
|
2242167
|
FeMn2O12P3Sr
|
data_[Sr4Mn8Fe4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.4304]
_cell_length_b [17.8462]
_cell_length_c [8.4906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [SrMn2Fe(PO4)3]
_chemical_formula_sum '[Sr4 Mn8 Fe4 P12 O48]'
_cell_volume [974.3660]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0677 0.2500 1.0
Mn Mn1 8 0.1618 0.3716 0.1045 1.0
Fe Fe2 4 0.0000 0.3155 0.7500 1.0
P P3 8 0.1645 0.1775 0.9642 1.0
P P4 4 0.0000 0.4676 0.7500 1.0
O O5 8 0.0238 0.1257 0.5477 1.0
O O6 8 0.1074 0.4116 0.8661 1.0
O O7 8 0.1089 0.2597 0.9253 1.0
O O8 8 0.1609 0.3480 0.3545 1.0
O O9 8 0.1722 0.4875 0.1732 1.0
O O10 8 0.2306 0.1751 0.1384 1.0
]
|
[0.286,0.382,0.786,0.735,0.473,0.68,0.647,0.328,0.393,0.483,0.622,0.335,0.856,0.334,0.688,0.788,0.667,0.641,0.459,0.258,1.0,0.836,0.799,0.727,0.545,0.533,0.514,0.514,0.442,0.419,0.406,0.391,0.387,0.385,0.359,0.326,0.308,0.302,0.299,0.297]
|
COD
|
2243049
|
C4H11Br2N2Rb
|
data_[Rb4H44C16Br8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
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 [Pbcm]
_cell_length_a [4.4675]
_cell_length_b [23.0360]
_cell_length_c [9.0210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [RbH11C4(BrN)2]
_chemical_formula_sum '[Rb4 H44 C16 Br8 N8]'
_cell_volume [928.3811]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0299 0.1924 0.7500 1.0
H H1 8 0.0377 0.6505 0.1195 1.0
H H2 8 0.1384 0.5583 0.0251 1.0
H H3 8 0.1502 0.0326 0.1081 1.0
H H4 8 0.2473 0.1272 0.0292 1.0
H H5 4 0.2641 0.5154 0.2500 1.0
H H6 4 0.3518 0.5770 0.2500 1.0
H H7 4 0.4096 0.1628 0.2500 1.0
C C8 8 0.0103 0.5621 0.1141 1.0
C C9 8 0.1233 0.1210 0.1188 1.0
Br Br10 4 0.4614 0.7500 0.0000 1.0
Br Br11 4 0.4711 0.5752 0.7500 1.0
N N12 4 0.1926 0.5524 0.2500 1.0
N N13 4 0.3067 0.1273 0.2500 1.0
]
|
[0.963,0.171,0.324,0.448,0.502,0.727,0.752,0.345,0.685,0.482,0.254,0.518,0.508,0.408,0.085,0.548,0.575,0.453,0.521,0.74,1.0,0.979,0.935,0.922,0.876,0.803,0.628,0.556,0.488,0.467,0.44,0.409,0.366,0.354,0.333,0.321,0.295,0.286,0.281,0.265]
|
COD
|
2218816
|
C4H14Cl2N2NiO6
|
data_[Ni2H28C8N4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [10.6006]
_cell_length_b [5.8579]
_cell_length_c [8.7113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH14C4N2(ClO3)2]
_chemical_formula_sum '[Ni2 H28 C8 N4 Cl4 O12]'
_cell_volume [540.9281]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0870 0.6760 0.1390 1.0
H H2 4 0.1800 0.7160 0.0320 1.0
H H3 4 0.2718 0.1950 0.5976 1.0
H H4 4 0.2839 0.0560 0.1550 1.0
H H5 4 0.3641 0.0880 0.8332 1.0
H H6 4 0.3947 0.1770 0.3580 1.0
H H7 4 0.4466 0.2040 0.7269 1.0
C C8 4 0.1462 0.2449 0.2647 1.0
C C9 4 0.2722 0.2120 0.1852 1.0
N N10 4 0.3795 0.2202 0.7858 1.0
Cl Cl11 4 0.3895 0.7180 0.9487 1.0
O O12 4 0.0497 0.1571 0.2053 1.0
O O13 4 0.1051 0.7171 0.0495 1.0
O O14 4 0.1492 0.1339 0.8841 1.0
]
|
[0.277,0.566,0.749,0.941,0.513,0.68,0.389,0.226,0.778,0.571,0.958,0.448,0.552,0.727,0.616,0.46,0.431,0.454,0.567,0.224,1.0,0.977,0.835,0.802,0.68,0.64,0.628,0.608,0.542,0.529,0.517,0.475,0.425,0.418,0.409,0.409,0.391,0.383,0.382,0.359]
|
COD
|
2207629
|
C8H8N2S
|
data_[H32C32S4N8]
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 [6.9279]
_cell_length_b [11.4613]
_cell_length_c [10.1980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8SN2]
_chemical_formula_sum '[H32 C32 S4 N8]'
_cell_volume [799.6645]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0773 0.0932 0.6104 1.0
H H1 4 0.1640 0.7412 0.5180 1.0
H H2 4 0.2045 0.2055 0.6450 1.0
H H3 4 0.2563 0.0303 0.3442 1.0
H H4 4 0.2710 0.0210 0.1205 1.0
H H5 4 0.2960 0.0818 0.6780 1.0
H H6 4 0.4783 0.6097 0.4673 1.0
H H7 4 0.4906 0.1303 0.4885 1.0
C C8 4 0.0983 0.7235 0.7004 1.0
C C9 4 0.1792 0.1278 0.6731 1.0
C C10 4 0.3419 0.6742 0.2911 1.0
C C11 4 0.3533 0.6791 0.1554 1.0
C C12 4 0.3585 0.0672 0.3116 1.0
C C13 4 0.3675 0.0614 0.1762 1.0
C C14 4 0.4837 0.6141 0.3769 1.0
C C15 4 0.4970 0.1261 0.3982 1.0
S S16 4 0.1047 0.1330 0.8326 1.0
N N17 4 0.1794 0.7365 0.3171 1.0
N N18 4 0.1946 0.7446 0.0998 1.0
]
|
[0.24,0.172,0.349,0.275,0.36,0.628,0.347,0.196,0.528,0.332,0.391,0.655,0.581,0.261,0.623,0.396,0.495,0.32,0.418,0.595,1.0,0.989,0.948,0.78,0.627,0.537,0.4,0.391,0.234,0.216,0.201,0.182,0.18,0.174,0.173,0.167,0.166,0.164,0.16,0.158]
|
COD
|
1564915
|
C16H10F6I6N2
|
data_[H10C16I6N2F6]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6450]
_cell_length_b [9.1660]
_cell_length_c [9.3403]
_cell_angle_alpha [67.4330]
_cell_angle_beta [72.8870]
_cell_angle_gamma [63.0620]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C8I3NF3]
_chemical_formula_sum '[H10 C16 I6 N2 F6]'
_cell_volume [602.7470]
_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 0.0133 0.0349 0.1800 1.0
H H1 2 0.0790 0.2120 0.9520 1.0
H H2 2 0.1581 0.7982 0.8632 1.0
H H3 2 0.2205 0.0442 0.7945 1.0
H H4 2 0.2432 0.9395 0.9727 1.0
C C5 2 0.0699 0.8984 0.8957 1.0
C C6 2 0.1580 0.0068 0.8988 1.0
C C7 2 0.2735 0.4644 0.6337 1.0
C C8 2 0.3182 0.4411 0.4859 1.0
C C9 2 0.3624 0.3478 0.7581 1.0
C C10 2 0.4444 0.8275 0.4131 1.0
C C11 2 0.4619 0.2959 0.4664 1.0
C C12 2 0.4991 0.7972 0.2689 1.0
I I13 2 0.1732 0.6172 0.3000 1.0
I I14 2 0.2287 0.0453 0.4460 1.0
I I15 2 0.2999 0.3904 0.9761 1.0
N N16 2 0.0231 0.1572 0.9473 1.0
F F17 2 0.1381 0.6071 0.6562 1.0
F F18 2 0.4127 0.9155 0.1493 1.0
F F19 2 0.4867 0.7292 0.6764 1.0
]
|
[0.284,0.329,0.334,0.496,0.328,0.509,0.358,0.351,0.435,0.535,0.546,0.557,0.302,0.515,0.232,0.257,0.259,0.478,0.49,0.261,1.0,0.521,0.486,0.482,0.431,0.409,0.383,0.375,0.372,0.37,0.361,0.359,0.353,0.349,0.337,0.336,0.326,0.318,0.313,0.312]
|
COD
|
1552129
|
C8H5ClF3NO
|
data_[H20C32N4Cl4O4F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7307]
_cell_length_b [9.0363]
_cell_length_c [7.4742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8NClOF3]
_chemical_formula_sum '[H20 C32 N4 Cl4 O4 F12]'
_cell_volume [844.2397]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0510 0.6860 0.1890 1.0
H H1 4 0.0840 0.5390 0.1840 1.0
H H2 4 0.2494 0.0443 0.6308 1.0
H H3 4 0.3452 0.5478 0.5896 1.0
H H4 4 0.4180 0.5170 0.0860 1.0
C C5 4 0.1467 0.5662 0.6533 1.0
C C6 4 0.1775 0.0970 0.1273 1.0
C C7 4 0.1916 0.6663 0.1426 1.0
C C8 4 0.2214 0.6819 0.6294 1.0
C C9 4 0.2680 0.5571 0.1238 1.0
C C10 4 0.3249 0.6482 0.5988 1.0
C C11 4 0.3678 0.5929 0.0960 1.0
C C12 4 0.3962 0.7420 0.0822 1.0
N N13 4 0.0944 0.6256 0.1703 1.0
Cl Cl14 4 0.4764 0.2143 0.9529 1.0
O O15 4 0.0578 0.5844 0.6915 1.0
F F16 4 0.0992 0.1896 0.1487 1.0
F F17 4 0.1988 0.1220 0.9611 1.0
F F18 4 0.2647 0.1379 0.2480 1.0
]
|
[0.192,0.385,0.849,0.286,0.528,0.408,0.468,0.532,0.459,0.525,0.339,0.443,0.218,0.346,0.871,0.877,0.276,0.587,0.464,0.645,1.0,0.708,0.688,0.6,0.567,0.55,0.543,0.505,0.474,0.443,0.435,0.391,0.383,0.373,0.369,0.363,0.336,0.331,0.322,0.32]
|
COD
|
2224944
|
C6H2Cl2O4
|
data_[H4C12Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5338]
_cell_length_b [5.5225]
_cell_length_c [9.8537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HC3ClO2]
_chemical_formula_sum '[H4 C12 Cl4 O8]'
_cell_volume [344.7011]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1850 0.1190 0.7490 1.0
C C1 4 0.2754 0.0274 0.4158 1.0
C C2 4 0.3789 0.6699 0.0293 1.0
C C3 4 0.4099 0.1990 0.3897 1.0
Cl Cl4 4 0.2235 0.6379 0.5586 1.0
O O5 4 0.0849 0.0641 0.3379 1.0
O O6 4 0.3111 0.1259 0.7830 1.0
]
|
[0.354,0.304,0.27,0.564,0.435,0.491,0.801,0.568,0.645,0.638,0.404,0.561,0.457,0.616,0.656,0.59,0.754,0.74,0.645,0.962,1.0,0.654,0.639,0.601,0.594,0.594,0.585,0.416,0.407,0.356,0.338,0.327,0.254,0.249,0.229,0.222,0.22,0.209,0.2,0.198]
|
COD
|
2206224
|
C2H6MnO7
|
data_[Mn4H24C8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [9.7660]
_cell_length_b [6.6155]
_cell_length_c [10.5192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [MnH6C2O7]
_chemical_formula_sum '[Mn4 H24 C8 O28]'
_cell_volume [679.6137]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2500 0.5000 0.1411 1.0
H H1 8 0.0253 0.0620 0.6954 1.0
H H2 8 0.1359 0.2020 0.2816 1.0
H H3 8 0.2470 0.2970 0.3471 1.0
C C4 8 0.0187 0.3957 0.9709 1.0
O O5 8 0.0673 0.3192 0.6023 1.0
O O6 8 0.1320 0.3219 0.0014 1.0
O O7 8 0.1871 0.3010 0.2925 1.0
O O8 4 0.0000 0.0101 0.2500 1.0
]
|
[0.101,0.655,0.532,0.538,0.82,0.316,0.431,0.589,0.26,0.601,0.492,0.315,0.428,0.24,0.37,0.617,0.75,0.828,0.488,0.304,1.0,0.504,0.404,0.386,0.339,0.337,0.328,0.306,0.3,0.292,0.288,0.286,0.262,0.258,0.253,0.216,0.206,0.198,0.18,0.18]
|
COD
|
2012267
|
C3H5N3S
|
data_[H20C12S4N12]
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 [8.5116]
_cell_length_b [6.5690]
_cell_length_c [10.9345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8968]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C3SN3]
_chemical_formula_sum '[H20 C12 S4 N12]'
_cell_volume [540.3293]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0410 0.5200 0.3790 1.0
H H1 4 0.1220 0.0720 0.8020 1.0
H H2 4 0.3132 0.6737 0.5986 1.0
H H3 4 0.3396 0.7459 0.2452 1.0
H H4 4 0.4898 0.7048 0.1992 1.0
C C5 4 0.1539 0.2183 0.9658 1.0
C C6 4 0.2737 0.5212 0.1013 1.0
C C7 4 0.3615 0.7161 0.1666 1.0
S S8 4 0.2738 0.0752 0.4531 1.0
N N9 4 0.1018 0.0644 0.8758 1.0
N N10 4 0.1226 0.2301 0.0723 1.0
N N11 4 0.1915 0.0939 0.6481 1.0
]
|
[0.366,0.482,0.343,0.409,0.204,0.301,0.4,0.237,0.559,0.183,0.58,0.545,0.7,0.742,0.311,0.47,0.713,0.333,0.402,0.66,1.0,0.827,0.627,0.602,0.584,0.543,0.495,0.417,0.386,0.371,0.369,0.361,0.331,0.327,0.326,0.306,0.292,0.289,0.28,0.277]
|
COD
|
7226121
|
Bi2Ca
|
data_[Ca4Bi8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6970]
_cell_length_b [17.0690]
_cell_length_c [4.6127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaBi2]
_chemical_formula_sum '[Ca4 Bi8]'
_cell_volume [369.8144]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
[
Ca0+ 0.0
Bi0+ 0.0
]
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca0+ Ca0 4 0.0000 0.0974 0.2500 1.0
Bi0+ Bi1 4 0.0000 0.2551 0.7500 1.0
Bi0+ Bi2 4 0.0000 0.4342 0.2500 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
|
2008656
|
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_1/c]
_cell_length_a [5.6649]
_cell_length_b [7.2898]
_cell_length_c [18.7869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8N3O]
_chemical_formula_sum '[H28 C32 N12 O4]'
_cell_volume [757.3711]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0090 0.2170 0.2100 1
H H1 4 0.1220 0.2270 0.8380 1
H H2 4 0.2260 0.1990 0.0770 1
H H3 4 0.2790 0.6190 0.3880 1
H H4 4 0.3860 0.5190 0.7380 1
H H5 4 0.4430 0.7470 0.5360 1
H H6 4 0.4980 0.0310 0.3650 1
C C7 4 0.0301 0.7142 0.1838 1
C C8 4 0.0867 0.2289 0.0395 1
C C9 4 0.0955 0.6807 0.2578 1
C C10 4 0.1816 0.6616 0.1391 1
C C11 4 0.2687 0.7496 0.0193 1
C C12 4 0.3137 0.5951 0.2871 1
C C13 4 0.3971 0.5719 0.1675 1
C C14 4 0.4622 0.5399 0.2416 1
N N15 4 0.1124 0.2201 0.4745 1
N N16 4 0.1216 0.7069 0.0633 1
N N17 4 0.1442 0.7093 0.4536 1
O O18 4 0.3918 0.5613 0.3598 1
]
|
[0.326,0.324,0.449,0.271,0.224,0.187,0.145,0.734,0.545,0.735,0.535,0.671,0.796,0.178,0.378,0.771,0.804,0.559,0.577,0.756,1.0,0.836,0.75,0.7,0.687,0.628,0.576,0.473,0.434,0.433,0.433,0.423,0.401,0.39,0.383,0.373,0.363,0.314,0.308,0.292]
|
COD
|
2015820
|
C2H10N2OS3W
|
data_[H40W4C8S12N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
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 [8.8191]
_cell_length_b [10.7923]
_cell_length_c [12.8034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10WC2S3N2O]
_chemical_formula_sum '[H40 W4 C8 S12 N8 O4]'
_cell_volume [892.6524]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2041 0.1261 0.0628 1.0
H H1 4 0.2088 0.7235 0.2006 1.0
H H2 4 0.2512 0.6373 0.1359 1.0
H H3 4 0.2535 0.0361 0.2432 1.0
H H4 4 0.2766 0.5981 0.2557 1.0
H H5 4 0.3130 0.1655 0.2805 1.0
H H6 4 0.3795 0.0262 0.1366 1.0
H H7 4 0.4509 0.2282 0.0932 1.0
H H8 4 0.4711 0.0702 0.3466 1.0
H H9 4 0.4806 0.2249 0.7220 1.0
W W10 4 0.0457 0.6241 0.8114 1.0
C C11 4 0.3430 0.1052 0.1506 1.0
C C12 4 0.4914 0.2031 0.1820 1.0
S S13 4 0.1613 0.7028 0.4310 1.0
S S14 4 0.1908 0.0344 0.4595 1.0
S S15 4 0.2932 0.1161 0.8310 1.0
N N16 4 0.2893 0.6613 0.2175 1.0
N N17 4 0.3454 0.0930 0.2668 1.0
O O18 4 0.1111 0.6187 0.7073 1.0
]
|
[0.224,0.239,0.35,0.302,0.426,0.454,0.669,0.144,0.144,0.466,0.584,0.3,0.664,0.182,0.229,0.31,0.512,0.453,0.828,0.544,1.0,0.953,0.911,0.889,0.785,0.768,0.763,0.735,0.674,0.643,0.633,0.584,0.573,0.558,0.523,0.522,0.492,0.488,0.485,0.458]
|
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