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
|
2004299
|
C12H24O4S2
|
data_[H96C48S8O16]
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 [C2/c]
_cell_length_a [15.9074]
_cell_length_b [9.5181]
_cell_length_c [12.5255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C6SO2]
_chemical_formula_sum '[H96 C48 S8 O16]'
_cell_volume [1565.7135]
_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 0.0429 0.5683 0.8634 1.0
H H1 8 0.0448 0.0088 0.6725 1.0
H H2 8 0.0451 0.3440 0.0174 1.0
H H3 8 0.0598 0.5513 0.1920 1.0
H H4 8 0.0681 0.1319 0.4829 1.0
H H5 8 0.0922 0.8954 0.3180 1.0
H H6 8 0.1375 0.4449 0.0613 1.0
H H7 8 0.1702 0.2167 0.5544 1.0
H H8 8 0.2014 0.2433 0.1822 1.0
H H9 8 0.2092 0.0262 0.6767 1.0
H H10 8 0.2372 0.2469 0.0881 1.0
H H11 8 0.2456 0.4916 0.9042 1.0
C C12 8 0.0111 0.4675 0.8161 1.0
C C13 8 0.0532 0.0089 0.7652 1.0
C C14 8 0.1064 0.3562 0.0191 1.0
C C15 8 0.1373 0.1318 0.5053 1.0
C C16 8 0.1783 0.2391 0.0921 1.0
C C17 8 0.1919 0.9917 0.0902 1.0
S S18 8 0.1322 0.1385 0.3576 1.0
O O19 8 0.0811 0.6417 0.3910 1.0
O O20 8 0.1277 0.8894 0.5371 1.0
]
|
[0.493,0.541,0.369,0.256,0.486,0.259,0.368,0.538,0.326,0.302,0.687,0.843,0.855,0.19,0.515,0.574,0.752,0.395,0.423,0.524,1.0,0.428,0.427,0.361,0.335,0.33,0.242,0.241,0.227,0.227,0.198,0.192,0.141,0.129,0.129,0.128,0.127,0.113,0.112,0.112]
|
COD
|
2018972
|
C6H8MnN2O6
|
data_[Mn2H16C12N4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.8324]
_cell_length_b [8.8324]
_cell_length_c [6.4406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [MnH8C6(NO3)2]
_chemical_formula_sum '[Mn2 H16 C12 N4 O12]'
_cell_volume [502.4395]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.5000 1.0
H H1 8 0.0327 0.6317 0.3273 0.25
H H2 8 0.0378 0.2879 0.1833 0.25
H H3 8 0.0434 0.3939 0.7521 0.25
H H4 8 0.0637 0.0881 -0.0000 0.25
H H5 8 0.0698 0.6725 0.8230 0.25
H H6 8 0.0791 0.7361 0.0559 0.25
H H7 4 0.2047 0.7047 0.5494 1.0
C C8 8 0.0170 0.5850 0.1942 0.25
C C9 8 0.0270 0.5974 0.9132 0.25
C C10 8 0.0560 0.6302 0.0430 0.25
C C11 4 0.2225 0.2775 0.4850 1.0
C C12 2 0.0000 0.0000 0.0000 1.0
N N13 8 0.0133 0.4404 0.8694 0.25
N N14 8 0.0341 0.3763 0.1140 0.25
O O15 8 0.0030 0.0374 0.8329 0.5
O O16 8 0.1013 0.2234 0.5004 1.0
]
|
[0.223,0.337,0.383,0.223,0.22,0.22,0.454,0.586,0.111,0.189,0.556,0.372,0.597,0.517,0.517,0.389,0.389,0.764,0.575,0.294,1.0,0.786,0.688,0.561,0.4,0.394,0.363,0.356,0.329,0.23,0.227,0.21,0.169,0.167,0.167,0.154,0.153,0.143,0.134,0.132]
|
COD
|
2108546
|
F7H8N2Ta
|
data_[Ta2H10N4F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.8613]
_cell_length_b [5.8613]
_cell_length_c [10.5817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TaH5N2F7]
_chemical_formula_sum '[Ta2 H10 N4 F14]'
_cell_volume [363.5326]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.5000 0.7397 1.0
H H1 8 0.0000 0.0978 0.4615 1.0
H H2 2 0.0000 0.5000 0.0643 1.0
N N3 2 0.0000 0.0000 0.5000 1.0
N N4 2 0.0000 0.5000 0.1342 1.0
F F5 16 0.0736 0.3159 0.8868 0.25
F F6 8 0.2289 0.2711 0.6998 1.0
F F7 2 0.0000 0.5000 0.5509 1.0
]
|
[0.485,0.238,0.186,0.192,0.705,0.303,0.523,0.626,0.506,0.376,0.62,0.637,0.474,0.546,0.392,0.477,0.328,0.339,0.581,0.63,1.0,0.893,0.831,0.809,0.621,0.553,0.547,0.488,0.471,0.437,0.437,0.406,0.403,0.402,0.392,0.39,0.388,0.387,0.374,0.362]
|
COD
|
2232791
|
C3H7N2O4PS
|
data_[P4H28C12S4N8O16]
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
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 [9.7581]
_cell_length_b [9.8826]
_cell_length_c [8.2794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH7C3S(NO2)2]
_chemical_formula_sum '[P4 H28 C12 S4 N8 O16]'
_cell_volume [798.3710]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2520 0.7145 0.3600 1.0
H H1 4 0.0633 0.2284 0.0657 1.0
H H2 4 0.1409 0.0492 0.5132 1.0
H H3 4 0.1531 0.6811 0.6674 1.0
H H4 4 0.2163 0.0491 0.9546 1.0
H H5 4 0.3364 0.6633 0.0481 1.0
H H6 4 0.4171 0.0352 0.7832 1.0
H H7 4 0.4901 0.1513 0.7460 1.0
C C8 4 0.1425 0.2477 0.0086 1.0
C C9 4 0.1857 0.1271 0.4794 1.0
C C10 4 0.3356 0.1976 0.8674 1.0
S S11 4 0.3369 0.1278 0.3699 1.0
N N12 4 0.2273 0.1487 0.9452 1.0
N N13 4 0.4293 0.1216 0.7991 1.0
O O14 4 0.1297 0.7158 0.7693 1.0
O O15 4 0.1940 0.6228 0.4873 1.0
O O16 4 0.3360 0.6678 0.9395 1.0
O O17 4 0.3454 0.6466 0.2409 1.0
]
|
[0.232,0.202,0.312,0.232,0.55,0.409,0.414,0.254,0.366,0.43,0.328,0.308,0.332,0.764,0.316,0.524,0.438,0.399,0.78,0.491,1.0,0.618,0.464,0.351,0.249,0.236,0.2,0.2,0.189,0.168,0.157,0.151,0.149,0.148,0.145,0.144,0.141,0.136,0.129,0.126]
|
COD
|
2200042
|
C6H7ClN2O3
|
data_[H28C24N8Cl4O12]
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 [10.6185]
_cell_length_b [7.1517]
_cell_length_c [12.3872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C6N2ClO3]
_chemical_formula_sum '[H28 C24 N8 Cl4 O12]'
_cell_volume [803.2411]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1127 0.2499 0.6339 1.0
H H1 4 0.1128 0.1482 0.0189 1.0
H H2 4 0.2610 0.6676 0.5025 1.0
H H3 4 0.2656 0.1977 0.1451 1.0
H H4 4 0.3130 0.2268 0.3403 1.0
H H5 4 0.3750 0.5740 0.1300 1.0
H H6 4 0.4063 0.1877 0.5526 1.0
C C7 4 0.1635 0.1580 0.1112 1.0
C C8 4 0.2104 0.7021 0.8402 1.0
C C9 4 0.2225 0.5357 0.7868 1.0
C C10 4 0.2698 0.7183 0.9677 1.0
C C11 4 0.2998 0.1114 0.3711 1.0
C C12 4 0.3552 0.0873 0.4963 1.0
N N13 4 0.1313 0.6332 0.2648 1.0
N N14 4 0.3397 0.5738 0.0425 1.0
Cl Cl15 4 0.4673 0.5155 0.3180 1.0
O O16 4 0.0886 0.6318 0.1533 1.0
O O17 4 0.1135 0.5033 0.3185 1.0
O O18 4 0.1621 0.5220 0.6637 1.0
]
|
[0.199,0.332,0.576,0.488,0.472,0.431,0.51,0.45,0.742,0.186,0.647,0.43,0.321,0.98,0.522,0.25,0.279,0.294,0.904,0.496,1.0,0.95,0.731,0.645,0.622,0.596,0.593,0.565,0.525,0.52,0.499,0.489,0.447,0.447,0.439,0.421,0.376,0.326,0.325,0.301]
|
COD
|
2232568
|
AsCaNaO4
|
data_[Na4Ca4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4860]
_cell_length_b [6.6615]
_cell_length_c [5.2406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaCaAsO4]
_chemical_formula_sum '[Na4 Ca4 As4 O16]'
_cell_volume [400.9792]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1.0
Ca Ca1 4 0.2194 0.7500 0.9934 1.0
As As2 4 0.0980 0.2500 0.9313 1.0
O O3 8 0.1677 0.0513 0.7962 1.0
O O4 4 0.0389 0.7500 0.1849 1.0
O O5 4 0.1038 0.2500 0.2518 1.0
]
|
[0.612,0.297,0.61,0.364,0.765,0.409,0.957,0.976,0.589,0.559,0.64,0.525,0.818,0.899,0.52,0.842,0.207,0.298,0.296,0.464,1.0,0.536,0.448,0.405,0.35,0.338,0.317,0.316,0.283,0.253,0.2,0.199,0.194,0.178,0.175,0.172,0.171,0.171,0.165,0.164]
|
COD
|
7036337
|
Mo2O8RbSm
|
data_[Rb4Sm4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.0984]
_cell_length_b [18.9742]
_cell_length_c [8.0449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [RbSm(MoO4)2]
_chemical_formula_sum '[Rb4 Sm4 Mo8 O32]'
_cell_volume [778.2437]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2279 0.7500 1.0
Sm Sm1 4 0.0000 0.0056 0.2500 1.0
Mo Mo2 8 0.0163 0.4022 0.0152 1.0
O O3 8 0.0870 0.3230 0.4763 1.0
O O4 8 0.1964 0.4752 0.5251 1.0
O O5 8 0.2028 0.4091 0.8587 1.0
O O6 8 0.2255 0.4121 0.1772 1.0
]
|
[0.252,0.659,0.67,0.708,0.512,0.95,0.446,0.623,0.908,0.917,0.391,0.208,0.734,0.391,0.6,0.421,0.861,0.826,0.473,0.5,1.0,0.973,0.639,0.617,0.49,0.482,0.428,0.385,0.382,0.309,0.303,0.29,0.283,0.246,0.209,0.166,0.162,0.15,0.147,0.146]
|
COD
|
2021102
|
GeNbNi
|
data_[Nb4Ni4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2989]
_cell_length_b [3.7613]
_cell_length_c [7.2033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NbNiGe]
_chemical_formula_sum '[Nb4 Ni4 Ge4]'
_cell_volume [170.6610]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0179 0.2500 0.6766 1.0
Ni Ni1 4 0.1574 0.2500 0.0692 1.0
Ge Ge2 4 0.2200 0.7500 0.8831 1.0
]
|
[0.315,0.446,0.581,0.857,0.415,0.651,0.935,0.563,0.757,0.648,0.902,0.656,0.497,0.612,0.625,0.776,0.975,0.978,0.941,0.598,1.0,0.606,0.6,0.448,0.43,0.423,0.296,0.283,0.259,0.258,0.231,0.219,0.206,0.177,0.173,0.172,0.171,0.158,0.153,0.151]
|
COD
|
2206121
|
C14H14Cl2Cu2N2O2
|
data_[Cu4H28C28N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
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 [3.8230]
_cell_length_b [15.9900]
_cell_length_c [13.1000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH7C7NClO]
_chemical_formula_sum '[Cu4 H28 C28 N4 Cl4 O4]'
_cell_volume [789.1906]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2484 0.5682 0.4966 1.0
H H1 4 0.0693 0.6085 0.2717 1.0
H H2 4 0.1235 0.7160 0.1620 1.0
H H3 4 0.2686 0.5021 0.0900 1.0
H H4 4 0.2972 0.0472 0.6945 1.0
H H5 4 0.3594 0.5269 0.8513 1.0
H H6 4 0.3701 0.6592 0.7279 1.0
H H7 4 0.4672 0.2371 0.9926 1.0
C C8 4 0.1746 0.6580 0.2987 1.0
C C9 4 0.2037 0.7221 0.2327 1.0
C C10 4 0.3525 0.7042 0.7716 1.0
C C11 4 0.3548 0.1211 0.5739 1.0
C C12 4 0.3937 0.0413 0.6318 1.0
C C13 4 0.4428 0.7335 0.4369 1.0
C C14 4 0.4748 0.6976 0.8755 1.0
N N15 4 0.2904 0.6628 0.4005 1.0
Cl Cl16 4 0.1669 0.0604 0.8955 1.0
O O17 4 0.1874 0.1249 0.4873 1.0
]
|
[0.511,0.503,0.562,0.583,0.548,0.552,0.634,0.322,0.538,0.725,0.484,0.532,0.37,0.287,0.504,0.472,0.425,0.532,0.425,0.413,1.0,0.948,0.875,0.807,0.769,0.763,0.756,0.678,0.667,0.65,0.646,0.646,0.644,0.636,0.634,0.618,0.58,0.559,0.543,0.536]
|
COD
|
2235020
|
C16H12Cl2N2S3
|
data_[H48C64S12N8Cl8]
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 [C2/c]
_cell_length_a [17.2000]
_cell_length_b [5.6604]
_cell_length_c [17.5240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C16S3(NCl)2]
_chemical_formula_sum '[H48 C64 S12 N8 Cl8]'
_cell_volume [1704.4143]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0540 0.3448 0.3916 1.0
H H1 8 0.0869 0.2793 0.4736 1.0
H H2 8 0.1313 0.2536 0.6737 1.0
H H3 8 0.1525 0.4850 0.8245 1.0
H H4 8 0.2061 0.0599 0.9508 1.0
H H5 8 0.2211 0.0278 0.2160 1.0
C C6 8 0.0187 0.0905 0.8159 1.0
C C7 8 0.0845 0.2289 0.4206 1.0
C C8 8 0.1661 0.2277 0.3921 1.0
C C9 8 0.1820 0.2578 0.6576 1.0
C C10 8 0.1884 0.4023 0.3419 1.0
C C11 8 0.2051 0.4318 0.6081 1.0
C C12 8 0.2202 0.0583 0.4173 1.0
C C13 8 0.2357 0.0903 0.6826 1.0
S S14 8 0.0345 0.0534 0.9141 1.0
S S15 4 0.0000 0.1338 0.2500 1.0
N N16 8 0.0116 0.3031 0.7883 1.0
Cl Cl17 8 0.1366 0.3578 0.0766 1.0
]
|
[0.708,0.647,0.536,0.292,0.513,0.799,0.479,0.771,0.57,0.822,0.542,0.777,0.648,0.583,0.458,0.904,0.505,0.775,0.689,0.385,1.0,0.98,0.905,0.742,0.705,0.68,0.617,0.566,0.556,0.545,0.517,0.501,0.496,0.477,0.475,0.438,0.438,0.426,0.399,0.398]
|
COD
|
2241108
|
C25H32N4O8
|
data_[H128C100N16O32]
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 [I4_1/a]
_cell_length_a [14.4474]
_cell_length_b [14.4474]
_cell_length_c [12.2965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [H32C25(NO2)4]
_chemical_formula_sum '[H128 C100 N16 O32]'
_cell_volume [2566.6161]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0409 0.3127 0.2522 1.0
H H1 16 0.0418 0.1792 0.3919 1.0
H H2 16 0.0449 0.6877 0.5370 1.0
H H3 16 0.0665 0.0822 0.4477 1.0
H H4 16 0.1067 0.1764 0.4974 1.0
H H5 16 0.1193 0.3487 0.5515 1.0
H H6 16 0.1302 0.2238 0.1334 1.0
H H7 16 0.2030 0.7042 0.5137 1.0
C C8 16 0.0604 0.4365 0.1776 1.0
C C9 16 0.0708 0.3418 0.1925 1.0
C C10 16 0.0746 0.6575 0.4779 1.0
C C11 16 0.0899 0.1441 0.4301 1.0
C C12 16 0.1239 0.2885 0.1223 1.0
C C13 16 0.1676 0.3319 0.0357 1.0
C C14 4 0.0000 0.0000 0.0000 1.0
N N15 16 0.0233 0.1049 0.8418 1.0
O O16 16 0.0666 0.9017 0.8255 1.0
O O17 16 0.1363 0.3325 0.6140 1.0
]
|
[0.427,0.513,0.423,0.552,0.559,0.494,0.353,0.39,0.898,0.764,0.568,0.347,0.746,0.753,0.552,0.689,0.22,0.766,0.387,0.817,1.0,0.765,0.375,0.375,0.282,0.235,0.226,0.209,0.17,0.168,0.168,0.155,0.142,0.11,0.09,0.09,0.089,0.088,0.087,0.085]
|
COD
|
2206577
|
MnNaO4Rb2
|
data_[Rb4Na2Mn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9078]
_cell_length_b [5.9821]
_cell_length_c [7.9503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Rb2NaMnO4]
_chemical_formula_sum '[Rb4 Na2 Mn2 O8]'
_cell_volume [280.7611]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1456 0.7500 0.1799 1.0
Rb Rb1 2 0.2999 0.2500 0.5048 1.0
Na Na2 2 0.3668 0.2500 0.0259 1.0
Mn Mn3 2 0.2129 0.7500 0.7445 1.0
O O4 4 0.3598 0.5223 0.8187 1.0
O O5 2 0.0524 0.2500 0.1793 1.0
O O6 2 0.2017 0.7500 0.5319 1.0
]
|
[0.376,0.689,0.607,0.456,0.593,0.669,0.349,0.306,0.617,0.706,0.723,0.64,0.566,0.969,0.507,0.958,0.478,0.617,0.77,0.508,1.0,0.966,0.848,0.698,0.58,0.486,0.484,0.469,0.463,0.445,0.433,0.365,0.365,0.352,0.346,0.338,0.325,0.322,0.319,0.302]
|
COD
|
2018215
|
C10H10O6
|
data_[H40C40O24]
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 [11.6424]
_cell_length_b [10.7368]
_cell_length_c [7.6554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5C5O3]
_chemical_formula_sum '[H40 C40 O24]'
_cell_volume [954.8329]
_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 0.0046 0.3443 0.1037 1.0
H H1 8 0.0479 0.4202 0.5630 1.0
H H2 8 0.0664 0.3389 0.9233 1.0
H H3 8 0.1158 0.1682 0.0932 1.0
H H4 8 0.2146 0.2003 0.6881 1.0
C C5 8 0.0080 0.3437 0.5242 1.0
C C6 8 0.0363 0.1215 0.5366 1.0
C C7 8 0.0688 0.0998 0.0554 1.0
C C8 8 0.1058 0.0209 0.5927 1.0
C C9 8 0.2204 0.0332 0.6945 1.0
O O10 8 0.0766 0.2380 0.5775 1.0
O O11 8 0.2253 0.4431 0.7546 1.0
O O12 8 0.2382 0.3531 0.2711 1.0
]
|
[0.779,0.58,0.354,0.529,0.827,0.308,0.568,0.354,0.683,0.604,0.74,0.804,0.175,0.544,0.68,0.206,0.342,0.511,0.419,0.74,1.0,0.89,0.752,0.618,0.612,0.556,0.496,0.343,0.342,0.325,0.273,0.225,0.222,0.213,0.206,0.204,0.198,0.192,0.19,0.189]
|
COD
|
2218938
|
C7H7ClN2
|
data_[H14C14N4Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6630]
_cell_length_b [6.0740]
_cell_length_c [13.2120]
_cell_angle_alpha [93.3700]
_cell_angle_beta [96.2010]
_cell_angle_gamma [96.2200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C7N2Cl]
_chemical_formula_sum '[H14 C14 N4 Cl2]'
_cell_volume [368.8831]
_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 0.0747 0.8643 0.0622 1.0
H H1 2 0.0816 0.6259 0.0641 1.0
H H2 2 0.1229 0.5248 0.4094 1.0
H H3 2 0.1675 0.2135 0.5420 1.0
H H4 2 0.1732 0.9729 0.8206 1.0
H H5 2 0.2625 0.5081 0.2475 1.0
H H6 2 0.3402 0.7770 0.1008 1.0
C C7 2 0.0572 0.7649 0.1990 1.0
C C8 2 0.0624 0.6251 0.3633 1.0
C C9 2 0.1099 0.2185 0.6072 1.0
C C10 2 0.1148 0.0737 0.7744 1.0
C C11 2 0.1466 0.6149 0.2669 1.0
C C12 2 0.1968 0.0680 0.6763 1.0
C C13 2 0.3747 0.9038 0.6436 1.0
N N14 2 0.1472 0.7573 0.0965 1.0
N N15 2 0.4856 0.2233 0.3856 1.0
Cl Cl16 2 0.3816 0.2592 0.0700 1.0
]
|
[0.304,0.285,0.276,0.353,0.447,0.342,0.351,0.54,0.501,0.262,0.598,0.416,0.333,0.551,0.351,0.462,0.226,0.302,0.858,0.27,1.0,0.804,0.733,0.363,0.344,0.343,0.32,0.285,0.242,0.239,0.226,0.225,0.224,0.197,0.183,0.181,0.176,0.175,0.175,0.174]
|
COD
|
2220901
|
C22H26O6S
|
data_[H52C44S2O12]
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 [Amm2]
_cell_length_a [19.7510]
_cell_length_b [10.9040]
_cell_length_c [5.0920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [H26C22SO6]
_chemical_formula_sum '[H52 C44 S2 O12]'
_cell_volume [1096.6381]
_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 8 0.0332 0.1533 0.2552 1.0
H H1 8 0.1208 0.0997 0.7123 1.0
H H2 8 0.1344 0.1812 0.9604 1.0
H H3 8 0.1953 0.1292 0.7976 1.0
H H4 8 0.3290 0.1844 0.5255 1.0
H H5 8 0.4218 0.1833 0.8052 1.0
H H6 4 0.0592 0.0000 0.1020 1.0
C C7 8 0.1503 0.1127 0.8595 1.0
C C8 8 0.3476 0.1105 0.5814 1.0
C C9 8 0.4029 0.1098 0.7490 1.0
C C10 4 0.1511 0.0000 0.0288 1.0
C C11 4 0.2125 0.0000 0.1891 1.0
C C12 4 0.2615 0.0000 0.3234 1.0
C C13 4 0.3202 0.0000 0.4978 1.0
C C14 4 0.4296 0.0000 0.8319 1.0
S S15 2 0.5000 0.0000 0.0447 1.0
O O16 4 0.0000 0.1918 0.2582 1.0
O O17 4 0.0928 0.0000 0.1950 1.0
O O18 4 0.5000 0.1154 0.1856 1.0
]
|
[0.365,0.782,0.782,0.099,0.56,0.888,0.888,0.937,0.546,0.546,0.339,0.339,0.915,0.915,0.187,0.446,0.433,0.236,0.502,0.214,1.0,0.816,0.754,0.203,0.197,0.188,0.187,0.175,0.16,0.158,0.125,0.119,0.118,0.113,0.108,0.105,0.085,0.083,0.082,0.076]
|
COD
|
2212982
|
C16H12O4
|
data_[H48C64O16]
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 [Pnma]
_cell_length_a [7.0520]
_cell_length_b [14.6620]
_cell_length_c [12.1210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H3C4O]
_chemical_formula_sum '[H48 C64 O16]'
_cell_volume [1253.2681]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1011 0.0529 0.3629 1.0
H H1 8 0.1270 0.0915 0.0960 1.0
H H2 8 0.1579 0.5239 0.2791 1.0
H H3 8 0.1740 0.6711 0.7131 1.0
H H4 8 0.2276 0.5290 0.4018 1.0
H H5 8 0.2320 0.6722 0.3247 1.0
C C6 8 0.0041 0.7025 0.9678 1.0
C C7 8 0.0338 0.1535 0.6179 1.0
C C8 8 0.1232 0.1549 0.0981 1.0
C C9 8 0.1242 0.7032 0.3480 1.0
C C10 8 0.1249 0.5112 0.3544 1.0
C C11 8 0.1312 0.6530 0.0453 1.0
C C12 8 0.1941 0.2017 0.5812 1.0
C C13 8 0.2440 0.2026 0.1666 1.0
O O14 8 0.0415 0.0613 0.6166 1.0
O O15 8 0.0890 0.5773 0.0777 1.0
]
|
[0.27,0.246,0.21,0.134,0.194,0.679,0.304,0.217,0.289,0.259,0.509,0.318,0.428,0.253,0.347,0.162,0.563,0.28,0.549,0.105,1.0,0.766,0.394,0.379,0.363,0.344,0.293,0.291,0.27,0.27,0.212,0.204,0.181,0.175,0.174,0.145,0.144,0.144,0.142,0.128]
|
COD
|
2233065
|
C11H8Cl2N2OZn
|
data_[Zn4H32C44N8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
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 [9.9266]
_cell_length_b [15.5724]
_cell_length_c [7.8963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH8C11N2Cl2O]
_chemical_formula_sum '[Zn4 H32 C44 N8 Cl8 O4]'
_cell_volume [1217.8230]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.2035 0.2500 1.0
H H1 8 0.0503 0.3045 0.5758 1.0
H H2 8 0.1416 0.0862 0.8754 1.0
H H3 8 0.2379 0.2011 0.7465 1.0
H H4 8 0.2422 0.4797 0.8966 1.0
C C5 8 0.0315 0.3278 0.9663 1.0
C C6 8 0.0820 0.3984 0.8857 1.0
C C7 8 0.2061 0.4318 0.9475 1.0
C C8 8 0.2163 0.3241 0.1597 1.0
C C9 8 0.2257 0.1066 0.9162 1.0
C C10 4 0.0000 0.4456 0.7500 1.0
N N11 8 0.0961 0.2916 0.1034 1.0
Cl Cl12 8 0.1473 0.1349 0.4239 1.0
O O13 4 0.0000 0.4762 0.2500 1.0
]
|
[0.386,0.336,0.521,0.562,0.699,0.583,0.674,0.242,0.628,0.592,0.707,0.701,0.598,0.746,0.633,0.558,0.435,0.977,0.76,0.598,1.0,0.998,0.895,0.791,0.577,0.543,0.511,0.495,0.47,0.433,0.432,0.403,0.403,0.392,0.378,0.36,0.296,0.29,0.289,0.284]
|
COD
|
2107268
|
C10H10I4N2Pb
|
data_[H40Pb4C40I16N8]
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
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.1710]
_cell_length_b [14.1821]
_cell_length_c [7.7839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10PbC10(I2N)2]
_chemical_formula_sum '[H40 Pb4 C40 I16 N8]'
_cell_volume [1696.0589]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0465 0.2201 0.9034 1.0
H H1 8 0.0735 0.0551 0.3173 1.0
H H2 8 0.1854 0.2196 0.1541 1.0
H H3 8 0.2125 0.0492 0.5649 1.0
H H4 8 0.2404 0.4144 0.7821 1.0
Pb Pb5 4 0.0000 0.4086 0.2500 1.0
C C6 8 0.0440 0.0830 0.8314 1.0
C C7 8 0.0792 0.1649 0.9350 1.0
C C8 8 0.0953 0.0010 0.8829 1.0
C C9 8 0.1619 0.1650 0.0837 1.0
C C10 8 0.1777 0.0044 0.0307 1.0
I I11 8 0.1239 0.4273 0.0391 1.0
I I12 8 0.1252 0.2571 0.5276 1.0
N N13 8 0.2078 0.0850 0.1251 1.0
]
|
[0.29,0.416,0.44,0.585,0.806,0.587,0.745,0.554,0.677,0.772,0.663,0.546,0.597,0.546,0.417,0.995,0.924,0.548,0.701,0.551,1.0,0.694,0.658,0.562,0.513,0.474,0.474,0.434,0.409,0.371,0.37,0.356,0.333,0.331,0.329,0.323,0.317,0.297,0.282,0.272]
|
COD
|
2013302
|
C9H8N2
|
data_[H64C72N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [8.1230]
_cell_length_b [8.1230]
_cell_length_c [23.5020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [H8C9N2]
_chemical_formula_sum '[H64 C72 N16]'
_cell_volume [1550.7355]
_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 0.0120 0.1840 0.9732 1.0
H H1 8 0.0163 0.7300 0.3165 1.0
H H2 8 0.0222 0.8221 0.1032 1.0
H H3 8 0.0377 0.4464 0.9236 1.0
H H4 8 0.0630 0.6781 0.8069 1.0
H H5 8 0.1144 0.3421 0.4792 1.0
H H6 8 0.1516 0.1671 0.6815 1.0
H H7 8 0.1837 0.2273 0.1245 1.0
C C8 8 0.0183 0.5717 0.4585 1.0
C C9 8 0.0339 0.3340 0.7875 1.0
C C10 8 0.0451 0.6019 0.2389 1.0
C C11 8 0.0455 0.0837 0.6083 1.0
C C12 8 0.0559 0.7502 0.8386 1.0
C C13 8 0.0793 0.1495 0.3452 1.0
C C14 8 0.1192 0.6975 0.5355 1.0
C C15 8 0.1352 0.8306 0.5765 1.0
C C16 8 0.1803 0.7546 0.8781 1.0
N N17 8 0.0283 0.7180 0.4865 1.0
N N18 8 0.0353 0.9615 0.5699 1.0
]
|
[0.213,0.24,0.247,0.272,0.374,0.243,0.506,0.3,0.321,0.557,0.538,0.147,0.37,0.257,0.527,0.191,0.444,0.562,0.503,0.386,1.0,0.854,0.656,0.267,0.257,0.221,0.181,0.177,0.163,0.153,0.145,0.143,0.142,0.141,0.129,0.115,0.113,0.112,0.107,0.096]
|
COD
|
2221794
|
CH2Mn2O7P
|
data_[Mn8P4H8C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2759]
_cell_length_b [6.5220]
_cell_length_c [10.0701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2PH2CO7]
_chemical_formula_sum '[Mn8 P4 H8 C4 O28]'
_cell_volume [601.7286]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2662 0.5268 0.7675 1.0
Mn Mn1 4 0.3835 0.1462 0.0267 1.0
P P2 4 0.3989 0.6513 0.1052 1.0
H H3 4 0.1384 0.1180 0.7780 1.0
H H4 4 0.2310 0.0430 0.7320 1.0
C C5 4 0.0400 0.0465 0.9572 1.0
O O6 4 0.0313 0.5699 0.6804 1.0
O O7 4 0.1713 0.0906 0.0357 1.0
O O8 4 0.2213 0.1426 0.7822 1.0
O O9 4 0.2888 0.7029 0.1626 1.0
O O10 4 0.3431 0.0342 0.4971 1.0
O O11 4 0.4219 0.6741 0.5139 1.0
O O12 4 0.4541 0.0984 0.2615 1.0
]
|
[0.669,0.437,0.324,0.669,0.424,0.375,0.594,0.464,0.151,0.513,0.539,0.957,0.832,0.264,0.957,0.842,0.846,0.421,0.794,0.419,1.0,0.598,0.523,0.501,0.46,0.446,0.359,0.342,0.336,0.322,0.322,0.304,0.303,0.297,0.281,0.266,0.251,0.244,0.241,0.231]
|
COD
|
1567248
|
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 [7.9080]
_cell_length_b [7.4410]
_cell_length_c [10.9519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3N]
_chemical_formula_sum '[H32 C24 N8]'
_cell_volume [561.7989]
_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 0.0143 0.2194 0.8473 1.0
H H1 4 0.1220 0.0180 0.7415 1.0
H H2 4 0.1324 0.1952 0.0828 1.0
H H3 4 0.2136 0.1670 0.3840 1.0
H H4 4 0.3141 0.6695 0.8800 1.0
H H5 4 0.3470 0.0873 0.8352 1.0
H H6 4 0.3498 0.2310 0.1188 1.0
H H7 4 0.3709 0.5700 0.1276 1.0
C C8 4 0.1586 0.2132 0.8985 1.0
C C9 4 0.2243 0.0579 0.8380 1.0
C C10 4 0.2290 0.1655 0.0546 1.0
C C11 4 0.2655 0.5316 0.5578 1.0
C C12 4 0.3050 0.7336 0.9513 1.0
C C13 4 0.3349 0.6885 0.0817 1.0
N N14 4 0.2592 0.5868 0.4379 1.0
N N15 4 0.3111 0.6634 0.6493 1.0
]
|
[0.338,0.266,0.206,0.185,0.382,0.325,0.586,0.742,0.418,0.501,0.671,0.641,0.536,0.66,0.459,0.755,0.706,0.258,0.615,0.547,1.0,0.583,0.271,0.263,0.261,0.246,0.139,0.121,0.115,0.094,0.093,0.085,0.084,0.084,0.082,0.072,0.072,0.072,0.07,0.067]
|
COD
|
2239164
|
C10H12O8
|
data_[H108C90O72]
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 [R-3]
_cell_length_a [17.6970]
_cell_length_b [17.6970]
_cell_length_c [9.5455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [H6C5O4]
_chemical_formula_sum '[H108 C90 O72]'
_cell_volume [2588.9795]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 18 0.0245 0.5730 0.4670 1.0
H H1 18 0.0414 0.4470 0.8715 1.0
H H2 18 0.0480 0.8262 0.4575 1.0
H H3 18 0.0484 0.6101 0.9031 1.0
H H4 18 0.0539 0.1315 0.8177 1.0
H H5 18 0.0897 0.2288 0.4344 1.0
C C6 18 0.0088 0.4918 0.6976 1.0
C C7 18 0.0152 0.4836 0.8541 1.0
C C8 18 0.0518 0.8835 0.1988 1.0
C C9 18 0.0729 0.5723 0.9221 1.0
C C10 18 0.0767 0.5617 0.0815 1.0
O O11 18 0.0242 0.5813 0.3703 1.0
O O12 18 0.0321 0.5629 0.6425 1.0
O O13 18 0.0335 0.1607 0.7891 1.0
O O14 18 0.0441 0.1359 0.1501 1.0
]
|
[0.562,0.61,0.607,0.403,0.336,0.484,0.782,0.765,0.296,0.484,0.441,0.558,0.94,0.788,0.816,0.755,0.644,0.846,0.952,0.961,1.0,0.93,0.758,0.742,0.692,0.551,0.534,0.415,0.379,0.37,0.321,0.319,0.286,0.284,0.278,0.246,0.224,0.217,0.211,0.205]
|
COD
|
2216860
|
C3H4D3NO2
|
data_[H28C12N4O8]
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 [6.7998]
_cell_length_b [7.9208]
_cell_length_c [8.5874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO2]
_chemical_formula_sum '[H28 C12 N4 O8]'
_cell_volume [462.5161]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3590 0.4160 1.0
H H1 4 0.0740 0.6460 0.3650 1.0
H H2 4 0.0920 0.8980 0.9640 1.0
H H3 4 0.1040 0.1630 0.0300 1.0
H H4 4 0.1340 0.5560 0.6700 1.0
H H5 4 0.1990 0.3540 0.6470 1.0
H H6 4 0.2150 0.4970 0.0430 1.0
C C7 4 0.0441 0.0926 0.1036 1.0
C C8 4 0.1714 0.4646 0.5949 1.0
C C9 4 0.1734 0.0545 0.2431 1.0
N N10 4 0.0117 0.4376 0.4808 1.0
O O11 4 0.2150 0.1802 0.3286 1.0
O O12 4 0.2292 0.9079 0.2635 1.0
]
|
[0.373,0.249,0.223,0.3,0.191,0.338,0.571,0.395,0.291,0.185,0.405,0.372,0.52,0.491,0.599,0.508,0.431,0.476,0.23,0.317,1.0,0.788,0.697,0.631,0.334,0.328,0.303,0.302,0.283,0.251,0.247,0.242,0.208,0.203,0.172,0.155,0.145,0.133,0.13,0.115]
|
COD
|
2230513
|
C10H8Cu2N4O8
|
data_[Cu4H16C20N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3367]
_cell_length_b [9.3131]
_cell_length_c [8.4838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH4C5(NO2)2]
_chemical_formula_sum '[Cu4 H16 C20 N8 O16]'
_cell_volume [658.1317]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1228 0.2382 0.8970 1.0
H H1 4 0.2956 0.7296 0.0975 1.0
H H2 4 0.3369 0.5019 0.7695 1.0
H H3 4 0.3699 0.5019 0.2186 1.0
H H4 4 0.4734 0.1404 0.9687 1.0
C C5 4 0.0193 0.0137 0.5895 1.0
C C6 4 0.0846 0.5313 0.5114 1.0
C C7 4 0.4007 0.0724 0.3098 1.0
C C8 4 0.4374 0.5736 0.1836 1.0
C C9 4 0.4748 0.2292 0.9186 1.0
N N10 4 0.3448 0.1984 0.3719 1.0
N N11 4 0.3925 0.7004 0.1154 1.0
O O12 4 0.0229 0.0832 0.3160 1.0
O O13 4 0.0881 0.1272 0.6279 1.0
O O14 4 0.0936 0.6570 0.5641 1.0
O O15 4 0.1991 0.0468 0.9768 1.0
]
|
[0.242,0.243,0.118,0.482,0.541,0.34,0.493,0.269,0.55,0.589,0.404,0.429,0.661,0.578,0.169,0.662,0.413,0.237,0.542,0.643,1.0,0.441,0.394,0.368,0.35,0.33,0.328,0.325,0.325,0.315,0.31,0.307,0.3,0.284,0.282,0.276,0.27,0.26,0.251,0.246]
|
COD
|
2235818
|
C5H5N3O
|
data_[H20C20N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8779]
_cell_length_b [18.8518]
_cell_length_c [8.3908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5N3O]
_chemical_formula_sum '[H20 C20 N12 O4]'
_cell_volume [588.9930]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0020 0.6158 0.8920 1.0
H H1 4 0.0300 0.6926 0.8830 1.0
H H2 4 0.1265 0.5779 0.4628 1.0
H H3 4 0.1452 0.6541 0.5394 1.0
H H4 4 0.1652 0.1023 0.9518 1.0
C C5 4 0.0129 0.1174 0.0180 1.0
C C6 4 0.2377 0.1451 0.1797 1.0
C C7 4 0.3653 0.6572 0.0734 1.0
C C8 4 0.4181 0.5347 0.1912 1.0
C C9 4 0.4860 0.1069 0.3073 1.0
N N10 4 0.1183 0.6545 0.9295 1.0
N N11 4 0.2273 0.2118 0.2173 1.0
N N12 4 0.3366 0.0236 0.6917 1.0
O O13 4 0.4831 0.2202 0.3771 1.0
]
|
[0.312,0.265,0.392,0.497,0.251,0.512,0.371,0.725,0.524,0.199,0.458,0.637,0.427,0.265,0.286,0.566,0.778,0.645,0.575,0.396,1.0,0.752,0.5,0.442,0.38,0.252,0.242,0.21,0.208,0.198,0.197,0.193,0.16,0.147,0.146,0.136,0.134,0.119,0.11,0.102]
|
COD
|
2013547
|
Cs6Mo27S31
|
data_[Cs36Mo162S186]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.4424]
_cell_length_b [9.4424]
_cell_length_c [110.0790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs6Mo27S31]
_chemical_formula_sum '[Cs36 Mo162 S186]'
_cell_volume [8499.6276]
_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
[
Cs Cs0 12 0.0000 0.0000 0.0974 1.0
Cs Cs1 12 0.0000 0.0000 0.1373 1.0
Cs Cs2 12 0.0000 0.0000 0.1802 1.0
Mo Mo3 36 0.0063 0.8396 0.7293 1.0
Mo Mo4 36 0.0178 0.8457 0.0299 1.0
Mo Mo5 36 0.0194 0.1720 0.4899 1.0
Mo Mo6 36 0.0217 0.1708 0.4495 1.0
Mo Mo7 18 0.0000 0.1646 0.7500 1.0
S S8 36 0.0110 0.3828 0.1766 1.0
S S9 36 0.0111 0.3840 0.2156 1.0
S S10 36 0.0138 0.3037 0.7687 1.0
S S11 36 0.0155 0.3826 0.1363 1.0
S S12 18 0.0000 0.3017 0.2500 1.0
S S13 12 0.0000 0.0000 0.0673 1.0
S S14 12 0.0000 0.0000 0.2124 1.0
]
|
[0.767,0.235,0.321,0.549,0.652,0.786,0.366,0.672,0.239,0.717,0.258,0.939,0.575,0.923,0.778,0.885,0.869,0.128,0.579,0.668,1.0,0.879,0.695,0.693,0.528,0.467,0.344,0.277,0.257,0.241,0.236,0.234,0.224,0.215,0.214,0.204,0.202,0.182,0.172,0.169]
|
COD
|
2223979
|
C8H6BrCl3O
|
data_[H12C16Br2Cl6O2]
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
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 [4.0550]
_cell_length_b [8.6270]
_cell_length_c [15.1830]
_cell_angle_alpha [90.7300]
_cell_angle_beta [94.8100]
_cell_angle_gamma [90.4200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C8BrCl3O]
_chemical_formula_sum '[H12 C16 Br2 Cl6 O2]'
_cell_volume [529.2068]
_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 0.1585 0.1417 0.0977 1.0
H H1 2 0.2071 0.4822 0.4195 1.0
H H2 2 0.2235 0.4002 0.1208 1.0
H H3 2 0.3760 0.0273 0.4042 1.0
H H4 2 0.4751 0.5942 0.9380 1.0
H H5 2 0.4922 0.1318 0.0521 1.0
C C6 2 0.2752 0.2530 0.4241 1.0
C C7 2 0.2808 0.3971 0.3887 1.0
C C8 2 0.3028 0.1966 0.0606 1.0
C C9 2 0.3811 0.1253 0.3795 1.0
C C10 2 0.3966 0.4152 0.3068 1.0
C C11 2 0.4125 0.3430 0.1030 1.0
C C12 2 0.4945 0.1458 0.2977 1.0
C C13 2 0.4957 0.7085 0.7414 1.0
Br Br14 2 0.0630 0.2418 0.9455 1.0
Cl Cl15 2 0.1372 0.2295 0.5283 1.0
Cl Cl16 2 0.3637 0.0126 0.7587 1.0
Cl Cl17 2 0.4167 0.5998 0.2639 1.0
O O18 2 0.3618 0.6911 0.8194 1.0
]
|
[0.287,0.262,0.349,0.323,0.291,0.267,0.338,0.402,0.291,0.284,0.229,0.265,0.51,0.346,0.555,0.411,0.269,0.261,0.395,0.346,1.0,0.68,0.402,0.39,0.385,0.333,0.33,0.319,0.295,0.285,0.273,0.255,0.237,0.23,0.23,0.229,0.214,0.214,0.206,0.195]
|
COD
|
4105294
|
CuInSe2
|
data_[In4Cu4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.7852]
_cell_length_b [5.7852]
_cell_length_c [11.5964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [InCuSe2]
_chemical_formula_sum '[In4 Cu4 Se8]'
_cell_volume [388.1146]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.0000 0.5000 1.0
Cu Cu1 4 0.0000 0.0000 0.0000 1.0
Se Se2 8 0.2338 0.2500 0.6250 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
|
2018984
|
As4Cd5Rb2
|
data_[Rb8Cd20As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [12.4320]
_cell_length_b [7.5870]
_cell_length_c [12.5070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Rb2Cd5As4]
_chemical_formula_sum '[Rb8 Cd20 As16]'
_cell_volume [1179.6801]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2095 0.0000 0.0000 1.0
Cd Cd1 8 0.0000 0.3496 0.6060 1.0
Cd Cd2 8 0.1465 0.3807 0.2500 1.0
Cd Cd3 4 0.0000 0.0073 0.2500 1.0
As As4 8 0.0000 0.2744 0.0990 1.0
As As5 8 0.1567 0.2469 0.7500 1.0
]
|
[0.656,0.482,0.558,0.445,0.583,0.933,0.72,0.654,0.558,0.839,0.39,0.613,0.579,0.991,0.317,0.445,0.579,0.958,0.859,0.913,1.0,0.811,0.696,0.679,0.563,0.467,0.455,0.45,0.436,0.419,0.401,0.378,0.369,0.362,0.342,0.267,0.262,0.262,0.255,0.252]
|
COD
|
1543619
|
C9H10O3
|
data_[H40C36O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.3740]
_cell_length_b [14.3630]
_cell_length_c [5.0500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H10(C3O)3]
_chemical_formula_sum '[H40 C36 O12]'
_cell_volume [824.9920]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0302 0.1191 0.3582 1.0
H H1 4 0.0319 0.4681 0.3726 1.0
H H2 4 0.0342 0.0250 0.1888 1.0
H H3 4 0.0385 0.3525 0.0233 1.0
H H4 4 0.1248 0.6598 0.8744 1.0
H H5 4 0.1365 0.1007 0.1572 1.0
H H6 4 0.1426 0.2592 0.7212 1.0
H H7 4 0.1543 0.9631 0.7914 1.0
H H8 4 0.2264 0.6444 0.0893 1.0
H H9 4 0.2382 0.7258 0.8746 1.0
C C10 4 0.0521 0.0917 0.1874 1.0
C C11 4 0.1148 0.4763 0.3669 1.0
C C12 4 0.1218 0.3562 0.0155 1.0
C C13 4 0.1327 0.8663 0.5011 1.0
C C14 4 0.1815 0.4171 0.1827 1.0
C C15 4 0.1832 0.6910 0.9863 1.0
C C16 4 0.1837 0.3002 0.8360 1.0
C C17 4 0.1940 0.8053 0.3273 1.0
C C18 4 0.1949 0.9219 0.6762 1.0
O O19 4 0.0130 0.8639 0.4799 1.0
O O20 4 0.1247 0.7540 0.1630 1.0
O O21 4 0.1572 0.5352 0.5130 1.0
]
|
[0.27,0.27,0.334,0.334,0.868,0.868,0.552,0.552,0.612,0.262,0.439,0.439,0.11,0.11,0.836,0.484,0.59,0.59,0.401,0.401,1.0,0.998,0.464,0.462,0.316,0.315,0.283,0.282,0.244,0.22,0.197,0.194,0.193,0.191,0.191,0.141,0.134,0.132,0.124,0.123]
|
COD
|
1529320
|
Fe2Ge4LiNaO12
|
data_[Na2Li2Fe4Ge8O24]
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
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7331]
_cell_length_b [8.8545]
_cell_length_c [5.4752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaLiFe2(GeO3)4]
_chemical_formula_sum '[Na2 Li2 Fe4 Ge8 O24]'
_cell_volume [458.3434]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2282 0.0326 0.0366 0.5
Na Na1 4 0.2282 0.0326 0.0366 0.5
Fe Fe2 4 0.2595 0.6545 0.0378 1.0
Ge Ge3 4 0.0435 0.1595 0.2908 1.0
Ge Ge4 4 0.4553 0.1543 0.6925 1.0
O O5 4 0.0845 0.2413 0.5385 1.0
O O6 4 0.1182 0.5261 0.8007 1.0
O O7 4 0.1242 0.6514 0.3277 1.0
O O8 4 0.3638 0.6931 0.7285 1.0
O O9 4 0.3799 0.2131 0.3948 1.0
O O10 4 0.3967 0.5149 0.2307 1.0
]
|
[0.43,0.474,0.208,0.585,0.737,0.489,0.834,0.843,0.502,0.699,0.602,0.921,0.591,0.639,0.388,0.465,0.246,0.626,0.676,0.645,1.0,0.965,0.757,0.71,0.701,0.637,0.606,0.5,0.48,0.424,0.419,0.418,0.366,0.362,0.359,0.347,0.337,0.329,0.31,0.302]
|
COD
|
2215192
|
C6H16I2N2Pt
|
data_[H64Pt4C24I8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.9370]
_cell_length_b [14.7330]
_cell_length_c [10.4300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16PtC6(IN)2]
_chemical_formula_sum '[H64 Pt4 C24 I8 N8]'
_cell_volume [1163.1087]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0124 0.1773 0.1158 1.0
H H1 8 0.1072 0.4577 0.6859 1.0
H H2 8 0.1110 0.3500 0.6673 1.0
H H3 8 0.1396 0.2260 0.3368 1.0
H H4 8 0.1448 0.0725 0.5350 1.0
H H5 8 0.1853 0.4767 0.4853 1.0
H H6 8 0.1876 0.3687 0.4694 1.0
H H7 8 0.2247 0.3956 0.8055 1.0
Pt Pt8 4 0.0000 0.0177 0.7500 1.0
C C9 8 0.0594 0.1730 0.3215 1.0
C C10 8 0.1811 0.4032 0.7077 1.0
C C11 8 0.2406 0.0778 0.4942 1.0
I I12 8 0.2145 0.1441 0.8733 1.0
N N13 8 0.1649 0.0872 0.3470 1.0
]
|
[0.337,0.395,0.568,0.488,0.697,0.4,0.857,0.829,0.431,0.605,0.583,0.758,0.446,0.146,0.391,0.953,0.698,0.625,0.198,0.488,1.0,0.832,0.824,0.764,0.673,0.658,0.543,0.5,0.495,0.451,0.445,0.439,0.424,0.415,0.412,0.376,0.355,0.345,0.338,0.336]
|
COD
|
2108881
|
C6H9N3O2
|
data_[H36C24N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.1690]
_cell_length_b [7.3430]
_cell_length_c [18.8317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C6N3O2]
_chemical_formula_sum '[H36 C24 N12 O8]'
_cell_volume [714.7754]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0058 0.3154 0.3593 1.0
H H1 4 0.0241 0.1687 0.6555 1.0
H H2 4 0.0253 0.8391 0.6273 1.0
H H3 4 0.0310 0.3850 0.2762 1.0
H H4 4 0.0344 0.8497 0.4786 1.0
H H5 4 0.1310 0.6909 0.2074 1.0
H H6 4 0.1473 0.9994 0.8913 1.0
H H7 4 0.1608 0.1853 0.1590 1.0
H H8 4 0.2206 0.3431 0.5413 1.0
C C9 4 0.0626 0.0179 0.7539 1.0
C C10 4 0.0649 0.4188 0.5163 1.0
C C11 4 0.1649 0.0760 0.6804 1.0
C C12 4 0.1923 0.0400 0.0606 1.0
C C13 4 0.2065 0.9234 0.4946 1.0
C C14 4 0.2079 0.9095 0.6327 1.0
N N15 4 0.0323 0.4398 0.4470 1.0
N N16 4 0.0871 0.8213 0.1894 1.0
N N17 4 0.1252 0.9997 0.9464 1.0
O O18 4 0.1759 0.4907 0.7420 1.0
O O19 4 0.2255 0.9944 0.8012 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
|
2017727
|
Cs3In3O16P4
|
data_[Cs12In12P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.4370]
_cell_length_b [10.0498]
_cell_length_c [9.9473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3In3(PO4)4]
_chemical_formula_sum '[Cs12 In12 P16 O64]'
_cell_volume [1642.6283]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1122 0.4439 0.6856 1.0
Cs Cs1 4 0.2500 0.2500 0.0000 1.0
In In2 8 0.1469 0.1815 0.3305 1.0
In In3 4 0.0000 0.0838 0.7500 1.0
P P4 8 0.0105 0.2153 0.0614 1.0
P P5 8 0.1994 0.0839 0.6450 1.0
O O6 8 0.0297 0.0829 0.3855 1.0
O O7 8 0.0362 0.2089 0.9149 1.0
O O8 8 0.0600 0.3163 0.4242 1.0
O O9 8 0.0854 0.2504 0.1473 1.0
O O10 8 0.1167 0.1346 0.6868 1.0
O O11 8 0.2069 0.0809 0.4912 1.0
O O12 8 0.2137 0.0558 0.2029 1.0
O O13 8 0.2337 0.3265 0.2951 1.0
]
|
[0.663,0.632,0.546,0.625,0.515,0.7,0.325,0.794,0.83,0.675,0.466,0.32,0.726,0.582,0.661,0.469,0.465,0.325,0.591,0.747,1.0,0.765,0.686,0.68,0.591,0.547,0.498,0.489,0.451,0.444,0.428,0.405,0.39,0.387,0.386,0.379,0.368,0.356,0.331,0.299]
|
COD
|
2234012
|
C6H2N6O6
|
data_[H8C24N24O24]
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 [9.3240]
_cell_length_b [9.7270]
_cell_length_c [10.3910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HC3(NO)3]
_chemical_formula_sum '[H8 C24 N24 O24]'
_cell_volume [904.5042]
_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 0.1590 0.1890 0.4700 1.0
H H1 4 0.2900 0.2210 0.4420 1.0
C C2 4 0.0270 0.0094 0.2109 1.0
C C3 4 0.0461 0.5736 0.8272 1.0
C C4 4 0.1829 0.6323 0.9101 1.0
C C5 4 0.2699 0.0327 0.1845 1.0
C C6 4 0.3263 0.6223 0.8942 1.0
C C7 4 0.3646 0.5440 0.7902 1.0
N N8 4 0.0827 0.0877 0.6501 1.0
N N9 4 0.1110 0.5446 0.3352 1.0
N N10 4 0.1935 0.7067 0.0179 1.0
N N11 4 0.3479 0.0892 0.1142 1.0
N N12 4 0.4248 0.6894 0.9868 1.0
N N13 4 0.5000 0.5332 0.7822 1.0
O O14 4 0.1077 0.7472 0.0791 1.0
O O15 4 0.1214 0.0542 0.1431 1.0
O O16 4 0.1818 0.0155 0.7497 1.0
O O17 4 0.2141 0.1837 0.4112 1.0
O O18 4 0.3487 0.7456 0.0679 1.0
O O19 4 0.4924 0.0482 0.1739 1.0
]
|
[0.284,0.366,0.321,0.203,0.413,0.41,0.67,0.514,0.285,0.301,0.336,0.252,0.239,0.545,0.325,0.337,0.149,0.423,0.813,0.272,1.0,0.852,0.299,0.226,0.158,0.154,0.147,0.131,0.119,0.113,0.107,0.102,0.099,0.096,0.087,0.085,0.085,0.082,0.079,0.076]
|
COD
|
2020523
|
C2H12Ag2N6S2
|
data_[Ag8H48C8S8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8263]
_cell_length_b [7.1879]
_cell_length_c [12.2478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgH6CSN3]
_chemical_formula_sum '[Ag8 H48 C8 S8 N24]'
_cell_volume [1115.4702]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0601 0.0130 0.1499 1.0
H H1 8 0.0500 0.3550 0.6250 1.0
H H2 8 0.1100 0.3310 0.7310 1.0
H H3 8 0.1500 0.3110 0.0550 1.0
H H4 8 0.1580 0.3220 0.6400 1.0
H H5 8 0.1870 0.3150 0.1690 1.0
H H6 8 0.2280 0.1810 0.1010 1.0
C C7 8 0.1191 0.3371 0.3954 1.0
S S8 8 0.1323 0.1081 0.3928 1.0
N N9 8 0.1014 0.2907 0.6663 1.0
N N10 8 0.1124 0.4982 0.3986 1.0
N N11 8 0.1738 0.2371 0.1120 1.0
]
|
[0.317,0.656,0.647,0.892,0.733,0.438,0.875,0.6,0.336,0.584,0.947,0.571,0.183,0.917,0.91,0.96,0.667,0.575,0.975,0.334,1.0,0.756,0.714,0.407,0.365,0.335,0.293,0.25,0.245,0.214,0.17,0.147,0.108,0.102,0.074,0.074,0.073,0.063,0.042,0.039]
|
COD
|
2012907
|
C6H3I2NO3
|
data_[H6C12I4N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9749]
_cell_length_b [8.0952]
_cell_length_c [8.1395]
_cell_angle_alpha [69.3082]
_cell_angle_beta [66.6570]
_cell_angle_gamma [67.3547]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H3C6I2NO3]
_chemical_formula_sum '[H6 C12 I4 N2 O6]'
_cell_volume [432.5878]
_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 0.0564 0.5516 0.7449 1.0
H H1 2 0.3374 0.9428 0.4586 1.0
H H2 2 0.3442 0.5567 0.2054 1.0
C C3 2 0.1632 0.4974 0.6545 1.0
C C4 2 0.1880 0.5757 0.4659 1.0
C C5 2 0.3004 0.3383 0.7039 1.0
C C6 2 0.3342 0.5005 0.3318 1.0
C C7 2 0.4568 0.2563 0.5717 1.0
C C8 2 0.4701 0.3379 0.3843 1.0
I I9 2 0.2746 0.2229 0.9824 1.0
I I10 2 0.3000 0.7818 0.8150 1.0
N N11 2 0.0478 0.7482 0.4127 1.0
O O12 2 0.0673 0.8160 0.2483 1.0
O O13 2 0.0820 0.1822 0.4654 1.0
O O14 2 0.4122 0.8950 0.3698 1.0
]
|
[0.38,0.367,0.462,0.427,0.565,0.58,0.345,0.49,0.585,0.361,0.508,0.548,0.51,0.561,0.588,0.282,0.735,0.614,0.36,0.45,1.0,0.951,0.873,0.783,0.737,0.71,0.664,0.664,0.641,0.629,0.626,0.608,0.591,0.587,0.587,0.583,0.571,0.566,0.562,0.561]
|
COD
|
2104778
|
C10H22BF4MnO8
|
data_[Mn2B2H44C20O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
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 [C2/m]
_cell_length_a [7.5897]
_cell_length_b [11.8987]
_cell_length_c [10.2350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnBH22C10(O2F)4]
_chemical_formula_sum '[Mn2 B2 H44 C20 O16 F8]'
_cell_volume [865.4870]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.5000 0.0000 1.0
B B1 4 0.0602 0.0000 0.5071 0.5
H H2 8 0.0165 0.2516 0.3346 1.0
H H3 8 0.0324 0.2037 0.9664 1.0
H H4 8 0.1541 0.3070 0.6306 1.0
H H5 8 0.1940 0.2410 0.7744 1.0
H H6 4 0.1237 0.0000 0.9377 1.0
H H7 4 0.1308 0.0000 0.8066 1.0
H H8 4 0.1593 0.5000 0.6474 1.0
C C9 8 0.0802 0.3966 0.7736 1.0
C C10 8 0.1051 0.2899 0.7051 1.0
C C11 4 0.1124 0.5000 0.7221 1.0
O O12 8 0.0266 0.3841 0.8790 1.0
O O13 4 0.0000 0.1514 0.0000 1.0
O O14 4 0.1885 0.0000 0.8932 1.0
F F15 8 0.1672 0.0949 0.5095 0.5
F F16 4 0.0458 0.0000 0.6182 1.0
]
|
[0.325,0.69,0.33,0.475,0.718,0.604,0.645,0.531,0.519,0.854,0.962,0.377,0.73,0.88,0.64,0.102,0.889,0.889,0.709,0.731,1.0,0.574,0.536,0.494,0.486,0.436,0.42,0.404,0.397,0.393,0.392,0.344,0.293,0.29,0.288,0.271,0.262,0.257,0.257,0.249]
|
COD
|
2217208
|
C10H8Cu2N8
|
data_[Cu4H16C20N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8107]
_cell_length_b [8.0616]
_cell_length_c [10.0447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH4C5N4]
_chemical_formula_sum '[Cu4 H16 C20 N16]'
_cell_volume [607.7606]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0556 0.1331 0.6218 1.0
H H1 4 0.1833 0.0204 0.1551 1.0
H H2 4 0.3197 0.0768 0.5326 1.0
H H3 4 0.3529 0.6386 0.5931 1.0
H H4 4 0.4927 0.2229 0.4664 1.0
C C5 4 0.2461 0.0728 0.1161 1.0
C C6 4 0.3258 0.1914 0.5444 1.0
C C7 4 0.3487 0.5243 0.5793 1.0
C C8 4 0.4310 0.2212 0.0046 1.0
C C9 4 0.4449 0.0494 0.0216 1.0
N N10 4 0.0992 0.6876 0.8036 1.0
N N11 4 0.1150 0.7097 0.2295 1.0
N N12 4 0.1381 0.6128 0.1542 1.0
N N13 4 0.2322 0.2372 0.0988 1.0
]
|
[0.3,0.432,0.555,0.172,0.446,0.609,0.389,0.315,0.427,0.569,0.74,0.325,0.387,0.565,0.469,0.515,0.555,0.735,0.738,0.646,1.0,0.984,0.817,0.789,0.765,0.75,0.675,0.65,0.649,0.594,0.54,0.475,0.461,0.426,0.414,0.413,0.411,0.406,0.405,0.379]
|
COD
|
2020790
|
C3H18F6N9V
|
data_[V8H144C24N72F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [14.0950]
_cell_length_b [14.0950]
_cell_length_c [14.0950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [VH18C3(N3F2)3]
_chemical_formula_sum '[V8 H144 C24 N72 F48]'
_cell_volume [2800.2399]
_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
[
V V0 4 0.0000 0.0000 0.0000 1.0
V V1 4 0.0000 0.0000 0.5000 1.0
H H2 24 0.0080 0.2450 0.6170 1.0
H H3 24 0.0130 0.1650 0.1710 1.0
H H4 24 0.0158 0.1110 0.7010 1.0
H H5 24 0.0294 0.1090 0.8040 1.0
H H6 24 0.0380 0.2480 0.3830 1.0
H H7 24 0.0386 0.1640 0.3330 1.0
C C8 24 0.0273 0.2344 0.7511 1.0
N N9 24 0.0165 0.2201 0.1693 1.0
N N10 24 0.0243 0.1407 0.7521 1.0
N N11 24 0.0404 0.2187 0.3311 1.0
F F12 24 0.0203 0.1339 0.5265 1.0
F F13 24 0.0249 0.5278 0.3671 1.0
]
|
[0.243,0.425,0.576,0.431,0.595,0.449,0.38,0.65,0.65,0.516,0.736,0.595,0.472,0.516,0.849,0.407,0.668,0.614,0.289,0.614,1.0,0.833,0.744,0.474,0.421,0.278,0.268,0.258,0.243,0.221,0.218,0.192,0.191,0.183,0.18,0.172,0.17,0.159,0.145,0.143]
|
COD
|
2204342
|
C16H10CoN12
|
data_[Co2H20C32N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2590]
_cell_length_b [7.2490]
_cell_length_c [8.0300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CoH10(C4N3)4]
_chemical_formula_sum '[Co2 H20 C32 N24]'
_cell_volume [917.7675]
_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 0.0687 0.0000 0.4699 1.0
H H2 4 0.1339 0.5000 0.3329 1.0
H H3 4 0.1577 0.0000 0.7765 1.0
H H4 4 0.1852 0.5000 0.7161 1.0
H H5 4 0.1966 0.5000 0.1274 1.0
C C6 8 0.0474 0.3456 0.8077 1.0
C C7 4 0.1273 0.0000 0.5087 1.0
C C8 4 0.1658 0.0000 0.3844 1.0
C C9 4 0.1807 0.0000 0.6899 1.0
C C10 4 0.1925 0.5000 0.3721 1.0
C C11 4 0.2306 0.5000 0.2518 1.0
C C12 4 0.2469 0.5000 0.5562 1.0
N N13 8 0.0278 0.2062 0.8470 1.0
N N14 4 0.0729 0.5000 0.7576 1.0
N N15 4 0.1306 0.0000 0.1942 1.0
N N16 4 0.1927 0.0000 0.1395 1.0
N N17 4 0.2343 0.5000 0.7128 1.0
]
|
[0.269,0.691,0.373,0.552,0.273,0.442,0.305,0.62,0.741,0.432,0.442,0.797,0.386,0.928,0.525,0.217,0.937,0.449,0.88,0.868,1.0,0.631,0.484,0.424,0.341,0.246,0.24,0.229,0.214,0.201,0.193,0.171,0.162,0.159,0.153,0.151,0.144,0.138,0.135,0.134]
|
COD
|
2015116
|
C9H9NO2
|
data_[H36C36N4O8]
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 [5.7562]
_cell_length_b [11.2464]
_cell_length_c [12.6725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9NO2]
_chemical_formula_sum '[H36 C36 N4 O8]'
_cell_volume [777.7165]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0442 0.6565 0.2315 1.0
H H1 4 0.0589 0.0725 0.1905 1.0
H H2 4 0.0979 0.6302 0.6218 1.0
H H3 4 0.2368 0.7051 0.0474 1.0
H H4 4 0.2983 0.0575 0.9650 1.0
H H5 4 0.3152 0.1388 0.4050 1.0
H H6 4 0.3916 0.1207 0.7531 1.0
H H7 4 0.4142 0.0503 0.3289 1.0
H H8 4 0.4471 0.6465 0.3736 1.0
C C9 4 0.0055 0.1673 0.9436 1.0
C C10 4 0.0103 0.5753 0.8690 1.0
C C11 4 0.0336 0.0790 0.2640 1.0
C C12 4 0.0741 0.1795 0.5847 1.0
C C13 4 0.0764 0.7349 0.0119 1.0
C C14 4 0.2410 0.1241 0.9957 1.0
C C15 4 0.2777 0.0661 0.3587 1.0
C C16 4 0.3107 0.2253 0.6380 1.0
C C17 4 0.3926 0.1769 0.0918 1.0
N N18 4 0.1179 0.0198 0.7187 1.0
O O19 4 0.2380 0.5352 0.9230 1.0
O O20 4 0.4614 0.1784 0.7338 1.0
]
|
[0.268,0.311,0.59,0.262,0.27,0.18,0.201,0.526,0.492,0.186,0.459,0.276,0.918,0.24,0.503,0.642,0.349,0.12,0.966,0.449,1.0,0.923,0.456,0.309,0.306,0.298,0.235,0.231,0.211,0.166,0.154,0.137,0.132,0.127,0.126,0.125,0.117,0.109,0.101,0.096]
|
COD
|
2200633
|
C8H10O2
|
data_[H40C32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8118]
_cell_length_b [15.4697]
_cell_length_c [9.9701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C4O]
_chemical_formula_sum '[H40 C32 O8]'
_cell_volume [711.9744]
_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 0.0484 0.1000 0.4639 1.0
H H1 4 0.1256 0.2193 0.1791 1.0
H H2 4 0.1787 0.5200 0.4369 1.0
H H3 4 0.2230 0.1498 0.7420 1.0
H H4 4 0.2589 0.2436 0.5605 1.0
H H5 4 0.2660 0.6320 0.7460 1.0
H H6 4 0.2762 0.5253 0.9091 1.0
H H7 4 0.3073 0.7063 0.0923 1.0
H H8 4 0.3748 0.0017 0.2741 1.0
H H9 4 0.4682 0.1264 0.0061 1.0
C C10 4 0.0283 0.5487 0.2306 1.0
C C11 4 0.0702 0.6050 0.1297 1.0
C C12 4 0.2036 0.5578 0.3661 1.0
C C13 4 0.2086 0.5180 0.8063 1.0
C C14 4 0.2824 0.6686 0.1631 1.0
C C15 4 0.3028 0.2433 0.1615 1.0
C C16 4 0.4147 0.6212 0.4000 1.0
C C17 4 0.4585 0.6774 0.2992 1.0
O O18 4 0.1056 0.5986 0.7423 1.0
O O19 4 0.3824 0.1796 0.7393 1.0
]
|
[0.345,0.27,0.412,0.282,0.418,0.637,0.48,0.383,0.77,0.378,0.667,0.675,0.921,0.444,0.908,0.335,0.554,0.26,0.959,0.587,1.0,0.769,0.703,0.675,0.459,0.442,0.441,0.271,0.258,0.251,0.239,0.233,0.222,0.217,0.21,0.207,0.185,0.179,0.176,0.173]
|
COD
|
4105682
|
CuO
|
data_[Cu4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.6490]
_cell_length_b [3.4382]
_cell_length_c [5.1870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuO]
_chemical_formula_sum '[Cu4 O4]'
_cell_volume [81.9691]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2500 0.2500 0.0000 1.0
O O1 4 0.0000 0.4170 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
|
2017934
|
C4H8N4O2
|
data_[H16C8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9293]
_cell_length_b [8.6611]
_cell_length_c [9.6044]
_cell_angle_alpha [83.1110]
_cell_angle_beta [88.0900]
_cell_angle_gamma [81.4790]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C2N2O]
_chemical_formula_sum '[H16 C8 N8 O4]'
_cell_volume [320.8755]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1050 0.6320 0.4461 1.0
H H1 2 0.1230 0.0860 0.0720 1.0
H H2 2 0.2610 0.4525 0.9092 1.0
H H3 2 0.2690 0.2710 0.3414 1.0
H H4 2 0.2870 0.2280 0.0924 1.0
H H5 2 0.3440 0.9798 0.3378 1.0
H H6 2 0.3450 0.8560 0.4627 1.0
H H7 2 0.3980 0.7260 0.6810 1.0
C C8 2 0.0805 0.4406 0.7151 1.0
C C9 2 0.0944 0.2379 0.9085 1.0
C C10 2 0.1329 0.8029 0.2980 1.0
C C11 2 0.1618 0.3883 0.8530 1.0
N N12 2 0.0531 0.8572 0.1667 1.0
N N13 2 0.0696 0.6593 0.3579 1.0
N N14 2 0.1675 0.1799 0.0409 1.0
N N15 2 0.2801 0.8905 0.3770 1.0
O O16 2 0.1277 0.5729 0.6478 1.0
O O17 2 0.4541 0.2128 0.3254 1.0
]
|
[0.31,0.254,0.312,0.64,0.346,0.419,0.557,0.909,0.146,0.852,0.561,0.35,0.886,0.368,0.441,0.879,0.365,0.881,0.511,0.612,1.0,0.231,0.187,0.165,0.146,0.136,0.121,0.112,0.112,0.112,0.111,0.103,0.1,0.095,0.091,0.088,0.084,0.079,0.077,0.077]
|
COD
|
2017525
|
Cs2O11P2V2
|
data_[Cs8V8P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9180]
_cell_length_b [16.9479]
_cell_length_c [7.2199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2V2P2O11]
_chemical_formula_sum '[Cs8 V8 P8 O44]'
_cell_volume [1077.5153]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0134 0.6615 0.5456 1.0
Cs Cs1 4 0.4127 0.0212 0.2117 1.0
V V2 4 0.1363 0.5397 0.1168 1.0
V V3 4 0.3788 0.2380 0.7952 1.0
P P4 4 0.1716 0.1353 0.4807 1.0
P P5 4 0.3659 0.6722 0.9422 1.0
O O6 4 0.0003 0.5179 0.8169 1.0
O O7 4 0.0016 0.6324 0.0878 1.0
O O8 4 0.1969 0.1895 0.6531 1.0
O O9 4 0.2401 0.0525 0.5282 1.0
O O10 4 0.2461 0.5603 0.3132 1.0
O O11 4 0.2482 0.1695 0.3219 1.0
O O12 4 0.2603 0.7447 0.8669 1.0
O O13 4 0.2670 0.6001 0.9388 1.0
O O14 4 0.3810 0.1988 0.9999 1.0
O O15 4 0.4403 0.6914 0.1448 1.0
O O16 4 0.4863 0.6627 0.8147 1.0
]
|
[0.727,0.409,0.321,0.471,0.704,0.18,0.18,0.595,0.422,0.931,0.499,0.817,0.391,0.693,0.437,0.624,0.681,0.534,0.706,0.49,1.0,0.977,0.921,0.886,0.865,0.795,0.783,0.673,0.666,0.664,0.643,0.617,0.598,0.566,0.552,0.538,0.48,0.467,0.46,0.448]
|
COD
|
2020291
|
C13H12AgN3
|
data_[Ag4H48C52N12]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.4640]
_cell_length_b [8.6630]
_cell_length_c [9.9120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgH12C13N3]
_chemical_formula_sum '[Ag4 H48 C52 N12]'
_cell_volume [1223.8153]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.3739 0.2500 1.0
H H1 8 0.0298 0.2196 0.6620 1.0
H H2 8 0.1497 0.2107 0.5770 1.0
H H3 8 0.1811 0.2347 0.1788 1.0
H H4 8 0.1955 0.3993 0.8728 1.0
H H5 8 0.2107 0.4278 0.4233 1.0
H H6 8 0.2351 0.0592 0.9679 1.0
C C7 8 0.0105 0.4730 0.0610 0.5
C C8 8 0.0382 0.0043 0.2220 1.0
C C9 8 0.0618 0.1278 0.6657 1.0
C C10 8 0.1333 0.1224 0.6149 1.0
C C11 8 0.1510 0.1412 0.1762 1.0
C C12 8 0.1804 0.0141 0.1206 1.0
C C13 8 0.2405 0.4734 0.9316 1.0
N N14 8 0.0135 0.4770 0.4590 0.5
N N15 8 0.0821 0.1388 0.2265 1.0
]
|
[0.379,0.216,0.267,0.501,0.496,0.567,0.533,0.547,0.308,0.699,0.805,0.476,0.575,0.794,0.187,0.859,0.47,0.293,0.336,0.952,1.0,0.483,0.465,0.379,0.362,0.355,0.341,0.284,0.257,0.241,0.24,0.231,0.204,0.2,0.196,0.19,0.187,0.186,0.186,0.185]
|
COD
|
2104203
|
F5H8N2NbO
|
data_[Nb4N8O3.96F20.04]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
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 [Cmc2_1]
_cell_length_a [5.9915]
_cell_length_b [14.4518]
_cell_length_c [7.1999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nb4N8O3.96F20.04]
_chemical_formula_sum '[Nb4 N8 O3.96 F20.04]'
_cell_volume [623.4247]
_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
[
Nb Nb0 8 0.0238 0.3817 0.5232 0.1723
Nb Nb1 4 0.0000 0.3957 0.5048 0.6554
N N2 4 0.0000 0.0592 0.5053 1.0
N N3 4 0.0000 0.2755 0.9984 1.0
O O4 4 0.0000 0.4844 0.9946 0.65
F F5 4 0.0000 0.4844 0.9946 0.35
O O6 8 0.2255 0.3783 0.6961 0.17
F F7 8 0.2255 0.3783 0.6961 0.83
F F8 8 0.2382 0.3814 0.3261 1.0
F F9 4 0.0000 0.2514 0.4891 1.0
]
|
[0.359,0.538,0.752,0.902,0.274,0.902,0.307,0.307,0.563,0.519,0.729,0.561,0.225,0.538,0.498,0.455,0.806,0.359,0.884,0.779,1.0,0.976,0.508,0.416,0.407,0.405,0.402,0.382,0.373,0.351,0.333,0.31,0.276,0.259,0.255,0.25,0.236,0.216,0.2,0.193]
|
COD
|
2017114
|
C34H32
|
data_[H64C68]
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
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [12.8260]
_cell_length_b [12.8260]
_cell_length_c [7.2032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [H16C17]
_chemical_formula_sum '[H64 C68]'
_cell_volume [1184.9716]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0065 0.0629 0.3250 1.0
H H1 8 0.0507 0.4126 0.4000 1.0
H H2 8 0.0861 0.8285 0.0760 1.0
H H3 8 0.0910 0.5955 0.0960 1.0
H H4 8 0.1113 0.1522 0.0800 1.0
H H5 8 0.1148 0.7297 0.8130 1.0
H H6 8 0.1415 0.8388 0.3770 1.0
H H7 8 0.1757 0.2775 0.4160 1.0
C C8 8 0.0094 0.0992 0.8745 1.0
C C9 8 0.0206 0.1929 0.7432 1.0
C C10 8 0.0421 0.3559 0.4831 1.0
C C11 8 0.0424 0.6466 0.6017 1.0
C C12 8 0.0532 0.7276 0.7310 1.0
C C13 8 0.0891 0.8937 0.9977 1.0
C C14 8 0.1064 0.1973 0.6213 1.0
C C15 8 0.1168 0.2781 0.4934 1.0
C C16 4 0.0000 0.0000 0.2467 1.0
]
|
[0.172,0.22,0.346,0.153,0.915,0.638,0.419,0.352,0.28,0.369,0.443,0.934,0.316,0.243,0.309,0.481,0.257,0.48,0.153,0.22,1.0,0.586,0.54,0.416,0.362,0.257,0.247,0.231,0.211,0.196,0.196,0.181,0.156,0.155,0.139,0.127,0.124,0.121,0.114,0.103]
|
COD
|
2220224
|
C10H20CuN2O6
|
data_[Cu2H40C20N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6158]
_cell_length_b [6.7018]
_cell_length_c [15.6225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH20C10(NO3)2]
_chemical_formula_sum '[Cu2 H40 C20 N4 O12]'
_cell_volume [658.2714]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0275 0.7040 0.7325 1.0
H H2 4 0.0707 0.5738 0.0857 1.0
H H3 4 0.1112 0.0273 0.8262 1.0
H H4 4 0.1524 0.2470 0.3606 1.0
H H5 4 0.2335 0.0922 0.2110 1.0
H H6 4 0.2739 0.7360 0.9239 1.0
H H7 4 0.2806 0.6113 0.1689 1.0
H H8 4 0.3837 0.5266 0.0439 1.0
H H9 4 0.4017 0.5826 0.7162 1.0
H H10 4 0.4470 0.7443 0.5680 1.0
C C11 4 0.0438 0.1564 0.8288 1.0
C C12 4 0.1939 0.6640 0.1096 1.0
C C13 4 0.2889 0.5007 0.6744 1.0
C C14 4 0.3261 0.6620 0.0464 1.0
C C15 4 0.3852 0.1194 0.1140 1.0
N N16 4 0.1144 0.6333 0.6226 1.0
O O17 4 0.1943 0.7202 0.9592 1.0
O O18 4 0.2705 0.1429 0.0326 1.0
O O19 4 0.4352 0.6929 0.3518 1.0
]
|
[0.171,0.132,0.332,0.161,0.471,0.459,0.487,0.597,0.403,0.622,0.655,0.632,0.717,0.278,0.343,0.21,0.426,0.264,0.659,0.557,1.0,0.884,0.753,0.721,0.657,0.601,0.569,0.558,0.501,0.472,0.449,0.422,0.415,0.413,0.405,0.405,0.397,0.381,0.367,0.359]
|
COD
|
2235309
|
C20H16N6
|
data_[H32C40N12]
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 [8.1342]
_cell_length_b [7.8172]
_cell_length_c [15.4899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C10N3]
_chemical_formula_sum '[H32 C40 N12]'
_cell_volume [840.5499]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0372 0.7097 0.0805 1.0
H H1 4 0.0733 0.0091 0.9118 1.0
H H2 4 0.1277 0.1144 0.7558 1.0
H H3 4 0.2276 0.5978 0.8217 1.0
H H4 4 0.2937 0.7112 0.4775 1.0
H H5 4 0.3798 0.5635 0.2701 1.0
H H6 4 0.4028 0.2143 0.6623 1.0
H H7 4 0.4630 0.5465 0.0836 1.0
C C8 4 0.0684 0.1932 0.4844 1.0
C C9 4 0.1838 0.0209 0.9755 1.0
C C10 4 0.1901 0.2174 0.7839 1.0
C C11 4 0.2138 0.1717 0.0295 1.0
C C12 4 0.2462 0.0193 0.3204 1.0
C C13 4 0.3153 0.6116 0.5148 1.0
C C14 4 0.3800 0.1857 0.1252 1.0
C C15 4 0.4184 0.0977 0.3730 1.0
C C16 4 0.4796 0.5957 0.6101 1.0
C C17 4 0.4890 0.5532 0.3344 1.0
N N18 4 0.0804 0.0542 0.5300 1.0
N N19 4 0.1014 0.1350 0.2645 1.0
N N20 4 0.3837 0.2311 0.8497 1.0
]
|
[0.257,0.29,0.319,0.19,0.23,0.257,0.294,0.56,0.455,0.398,0.507,0.464,0.541,0.526,0.395,0.563,0.475,0.348,0.582,0.535,1.0,0.413,0.406,0.221,0.122,0.095,0.085,0.084,0.066,0.066,0.055,0.052,0.047,0.046,0.044,0.042,0.04,0.039,0.037,0.035]
|
COD
|
2017412
|
C8H4IMnO3
|
data_[Mn4H16C32I4O12]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2696]
_cell_length_b [10.7776]
_cell_length_c [12.0288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [MnH4C8IO3]
_chemical_formula_sum '[Mn4 H16 C32 I4 O12]'
_cell_volume [942.4425]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1826 0.5192 0.9434 1.0
H H1 4 0.0688 0.6505 0.1359 1.0
H H2 4 0.0741 0.1376 0.7026 1.0
H H3 4 0.0782 0.7734 0.9521 1.0
H H4 4 0.0891 0.9395 0.4005 1.0
C C5 4 0.0235 0.6201 0.0623 1.0
C C6 4 0.0289 0.6874 0.9617 1.0
C C7 4 0.0538 0.1133 0.6233 1.0
C C8 4 0.0619 0.0048 0.4572 1.0
C C9 4 0.1108 0.0017 0.5717 1.0
C C10 4 0.1403 0.5049 0.5459 1.0
C C11 4 0.1585 0.4133 0.3472 1.0
C C12 4 0.2188 0.3681 0.8842 1.0
I I13 4 0.2470 0.1428 0.1492 1.0
O O14 4 0.0279 0.5189 0.6124 1.0
O O15 4 0.0588 0.3692 0.2839 1.0
O O16 4 0.2435 0.2725 0.8439 1.0
]
|
[0.308,0.187,0.272,0.33,0.332,0.332,0.34,0.34,0.263,0.321,0.381,0.381,0.429,0.429,0.456,0.501,0.557,0.337,0.337,0.564,1.0,0.994,0.875,0.851,0.832,0.815,0.748,0.717,0.702,0.688,0.667,0.665,0.657,0.637,0.635,0.62,0.619,0.596,0.585,0.579]
|
COD
|
2217151
|
C12H14B2F8N2
|
data_[B4H28C24N4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8240]
_cell_length_b [8.8490]
_cell_length_c [14.8550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BH7C6NF4]
_chemical_formula_sum '[B4 H28 C24 N4 F16]'
_cell_volume [762.8628]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.1546 0.0924 0.1746 1.0
H H1 4 0.0809 0.5225 0.1505 1.0
H H2 4 0.1937 0.6151 0.8944 1.0
H H3 4 0.2391 0.2129 0.8509 1.0
H H4 4 0.2722 0.1211 0.9413 1.0
H H5 4 0.3694 0.6820 0.1972 1.0
H H6 4 0.4082 0.0748 0.8589 1.0
H H7 4 0.4872 0.7316 0.4458 1.0
C C8 4 0.0967 0.5493 0.0157 1.0
C C9 4 0.1604 0.5727 0.1078 1.0
C C10 4 0.2275 0.6266 0.9564 1.0
C C11 4 0.3344 0.6667 0.1356 1.0
C C12 4 0.3477 0.1583 0.8908 1.0
C C13 4 0.4030 0.7182 0.9871 1.0
N N14 4 0.4587 0.7384 0.0761 1.0
F F15 4 0.0703 0.6258 0.3118 1.0
F F16 4 0.1676 0.0244 0.0929 1.0
F F17 4 0.2439 0.0028 0.2434 1.0
F F18 4 0.2801 0.2234 0.1746 1.0
]
|
[0.292,0.235,0.225,0.281,0.229,0.275,0.233,0.29,0.342,0.305,0.419,0.42,0.387,0.381,0.357,0.286,0.607,0.571,0.565,0.587,1.0,0.888,0.77,0.745,0.5,0.362,0.36,0.296,0.271,0.257,0.248,0.241,0.229,0.228,0.208,0.19,0.184,0.17,0.151,0.15]
|
COD
|
1546688
|
C6H6Br2N2
|
data_[H24C24Br8N8]
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 [13.1047]
_cell_length_b [4.0310]
_cell_length_c [17.5577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C3BrN]
_chemical_formula_sum '[H24 C24 Br8 N8]'
_cell_volume [801.5417]
_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 0.0080 0.7360 0.6490 1.0
H H1 4 0.0430 0.6090 0.5850 1.0
H H2 4 0.2296 0.0861 0.6474 1.0
H H3 4 0.2750 0.7426 0.6944 1.0
H H4 4 0.3636 0.5056 0.1907 1.0
H H5 4 0.3697 0.5893 0.4483 1.0
C C6 4 0.1208 0.0000 0.9445 1.0
C C7 4 0.2028 0.0194 0.9153 1.0
C C8 4 0.2620 0.7404 0.0746 1.0
C C9 4 0.2845 0.5910 0.1593 1.0
C C10 4 0.3146 0.6006 0.4668 1.0
C C11 4 0.3439 0.7403 0.5477 1.0
Br Br12 4 0.1569 0.2099 0.8038 1.0
Br Br13 4 0.4994 0.1012 0.3802 1.0
N N14 4 0.0072 0.1093 0.8955 1.0
N N15 4 0.1516 0.6367 0.5226 1.0
]
|
[0.65,0.168,0.808,0.65,0.314,0.298,0.66,0.57,0.271,0.437,0.53,0.57,0.788,0.777,0.777,0.863,0.26,0.801,0.422,0.587,1.0,0.936,0.837,0.788,0.685,0.659,0.494,0.443,0.402,0.386,0.332,0.309,0.308,0.26,0.257,0.247,0.239,0.236,0.236,0.221]
|
COD
|
2108462
|
C8H9NO3
|
data_[H36C32N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3704]
_cell_length_b [16.6534]
_cell_length_c [7.5759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8NO3]
_chemical_formula_sum '[H36 C32 N4 O12]'
_cell_volume [801.8075]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0085 0.0693 0.0000 1.0
H H1 4 0.0484 0.1047 0.5215 1.0
H H2 4 0.1716 0.7307 0.2868 1.0
H H3 4 0.2080 0.1973 0.0660 1.0
H H4 4 0.2466 0.5044 0.1329 1.0
H H5 4 0.2481 0.6447 0.2368 1.0
H H6 4 0.2682 0.7163 0.1047 1.0
H H7 4 0.2867 0.6471 0.6888 1.0
H H8 4 0.4352 0.0619 0.2296 1.0
C C9 4 0.1850 0.1135 0.5799 1.0
C C10 4 0.2628 0.1900 0.5974 1.0
C C11 4 0.2751 0.7012 0.2272 1.0
C C12 4 0.3026 0.0489 0.6462 1.0
C C13 4 0.3793 0.0094 0.2038 1.0
C C14 4 0.4223 0.6382 0.7488 1.0
C C15 4 0.4614 0.2026 0.6853 1.0
C C16 4 0.4999 0.5601 0.7685 1.0
N N17 4 0.2049 0.0038 0.1154 1.0
O O18 4 0.1170 0.0797 0.0725 1.0
O O19 4 0.1475 0.2476 0.0292 1.0
O O20 4 0.4789 0.7188 0.3063 1.0
]
|
[0.176,0.241,0.535,0.474,0.155,0.334,0.347,0.441,0.32,0.118,0.714,0.241,0.395,0.4,0.209,0.318,0.424,0.798,0.506,0.693,1.0,0.897,0.753,0.716,0.683,0.681,0.497,0.454,0.449,0.415,0.37,0.362,0.347,0.319,0.308,0.287,0.264,0.252,0.248,0.234]
|
COD
|
2232928
|
BaMnSe4Sn
|
data_[Ba32Mn32Sn32Se128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [22.3143]
_cell_length_b [22.7057]
_cell_length_c [13.4523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [BaMnSnSe4]
_chemical_formula_sum '[Ba32 Mn32 Sn32 Se128]'
_cell_volume [6815.7666]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.0014 0.2479 0.5150 1.0
Ba Ba1 8 0.0000 0.0000 0.0143 1.0
Ba Ba2 8 0.0000 0.0000 0.5174 1.0
Mn Mn3 16 0.0742 0.3744 0.8028 1.0
Mn Mn4 16 0.1119 0.3763 0.2696 1.0
Sn Sn5 16 0.0689 0.1252 0.7247 1.0
Sn Sn6 16 0.1142 0.1247 0.2656 1.0
Se Se7 16 0.0305 0.1234 0.3890 1.0
Se Se8 16 0.0322 0.3756 0.1382 1.0
Se Se9 16 0.0420 0.3744 0.6229 1.0
Se Se10 16 0.0433 0.1265 0.9053 1.0
Se Se11 16 0.1222 0.2110 0.1473 1.0
Se Se12 16 0.1231 0.0401 0.1441 1.0
Se Se13 16 0.1232 0.0387 0.6477 1.0
Se Se14 16 0.1236 0.2106 0.6454 1.0
]
|
[0.819,0.606,0.731,0.731,0.819,0.704,0.819,0.663,0.534,0.865,0.663,0.663,0.663,0.865,0.465,0.649,0.819,0.531,0.995,0.719,1.0,0.924,0.818,0.775,0.442,0.435,0.419,0.418,0.412,0.344,0.322,0.315,0.31,0.303,0.264,0.259,0.237,0.19,0.186,0.183]
|
COD
|
2205614
|
H16N2NiO16P4
|
data_[Ni1P4H16N2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0344]
_cell_length_b [7.3214]
_cell_length_c [7.7920]
_cell_angle_alpha [81.5300]
_cell_angle_beta [70.9100]
_cell_angle_gamma [88.2100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiP4H16(NO8)2]
_chemical_formula_sum '[Ni1 P4 H16 N2 O16]'
_cell_volume [375.0340]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.0000 0.5000 0.0000 1.0
P P1 2 0.1529 0.7403 0.2583 1.0
P P2 2 0.2602 0.2116 0.7437 1.0
H H3 2 0.1070 0.6970 0.6740 1.0
H H4 2 0.1120 0.8090 0.7980 1.0
H H5 2 0.2290 0.9710 0.0610 1.0
H H6 2 0.3330 0.3720 0.1670 1.0
H H7 2 0.3820 0.1780 0.1940 1.0
H H8 2 0.4130 0.3010 0.3154 1.0
H H9 2 0.4450 0.7190 0.4200 1.0
H H10 2 0.4560 0.6810 0.8770 1.0
N N11 2 0.4186 0.2926 0.2002 1.0
O O12 2 0.0536 0.7156 0.7841 1.0
O O13 2 0.0844 0.2319 0.6517 1.0
O O14 2 0.1879 0.6180 0.1112 1.0
O O15 2 0.2250 0.6680 0.4168 1.0
O O16 2 0.2459 0.0167 0.8443 1.0
O O17 2 0.2485 0.9351 0.1698 1.0
O O18 2 0.2493 0.3609 0.8588 1.0
O O19 2 0.4451 0.2364 0.5639 1.0
]
|
[0.205,0.384,0.309,0.326,0.287,0.416,0.286,0.477,0.535,0.581,0.358,0.506,0.606,0.64,0.748,0.273,0.529,0.842,0.578,0.346,1.0,0.958,0.915,0.859,0.627,0.54,0.53,0.517,0.516,0.509,0.5,0.44,0.439,0.438,0.429,0.427,0.421,0.408,0.406,0.405]
|
COD
|
2300619
|
MnSi
|
data_[Mn4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [4.5622]
_cell_length_b [4.5622]
_cell_length_c [4.5622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [MnSi]
_chemical_formula_sum '[Mn4 Si4]'
_cell_volume [94.9561]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1368 0.1368 0.1368 1.0
Si Si1 4 0.1547 0.3453 0.6547 1.0
]
|
[0.493,0.944,0.543,0.543,0.871,0.871,0.378,0.378,0.833,0.493,0.757,0.757,0.439,0.795,0.795,0.307,0.98,0.871,0.871,0.833,1.0,0.411,0.349,0.349,0.287,0.282,0.206,0.188,0.13,0.128,0.126,0.121,0.108,0.097,0.091,0.09,0.062,0.051,0.049,0.04]
|
COD
|
2225611
|
C4H8ClN5
|
data_[H16C8N10Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6449]
_cell_length_b [7.8723]
_cell_length_c [9.3476]
_cell_angle_alpha [65.5510]
_cell_angle_beta [75.7790]
_cell_angle_gamma [71.0270]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C4N5Cl]
_chemical_formula_sum '[H16 C8 N10 Cl2]'
_cell_volume [354.6094]
_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 0.0189 0.2262 0.1767 1.0
H H1 2 0.0452 0.9031 0.8795 1.0
H H2 2 0.2269 0.4997 0.2748 1.0
H H3 2 0.3244 0.1365 0.5709 1.0
H H4 2 0.3460 0.7030 0.3555 1.0
H H5 2 0.3534 0.4635 0.1267 1.0
H H6 2 0.3848 0.9304 0.4183 1.0
H H7 2 0.4399 0.9353 0.6949 1.0
C C8 2 0.2148 0.2118 0.9841 1.0
C C9 2 0.4096 0.1560 0.7585 1.0
C C10 2 0.4508 0.0666 0.6414 1.0
C C11 2 0.4777 0.6358 0.1634 1.0
N N12 2 0.0432 0.1740 0.1080 1.0
N N13 2 0.2385 0.1200 0.8830 1.0
N N14 2 0.3366 0.5197 0.1915 1.0
N N15 2 0.3507 0.3320 0.9661 1.0
N N16 2 0.4444 0.7254 0.2669 1.0
Cl Cl17 2 0.0934 0.6715 0.5873 1.0
]
|
[0.299,0.336,0.615,0.299,0.353,0.571,0.319,0.296,0.193,0.366,0.698,0.553,0.423,0.44,0.429,0.588,0.454,0.409,0.453,0.798,1.0,0.198,0.197,0.184,0.144,0.141,0.138,0.126,0.106,0.095,0.085,0.082,0.08,0.079,0.078,0.077,0.077,0.076,0.075,0.074]
|
COD
|
2208745
|
Ce5In4Pt2
|
data_[Ce10In8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [8.2088]
_cell_length_b [18.5790]
_cell_length_c [3.8188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ce5(In2Pt)2]
_chemical_formula_sum '[Ce10 In8 Pt4]'
_cell_volume [582.4101]
_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
[
Ce Ce0 4 0.1216 0.4178 0.0000 1.0
Ce Ce1 4 0.2426 0.2225 0.0000 1.0
Ce Ce2 2 0.0000 0.0000 0.0000 1.0
In In3 4 0.0669 0.8500 0.5000 1.0
In In4 4 0.2097 0.5717 0.5000 1.0
Pt Pt5 4 0.0198 0.3047 0.5000 1.0
]
|
[0.106,0.59,0.965,0.974,0.563,0.212,0.874,0.685,0.973,0.983,0.883,0.611,0.657,0.532,0.93,0.764,0.705,0.493,0.586,0.839,1.0,0.429,0.336,0.306,0.285,0.262,0.253,0.252,0.204,0.173,0.144,0.137,0.123,0.116,0.093,0.093,0.089,0.08,0.079,0.068]
|
COD
|
2243958
|
B2PrRh3
|
data_[Pr1B2Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.4676]
_cell_length_b [5.4676]
_cell_length_c [3.1084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [PrB2Rh3]
_chemical_formula_sum '[Pr1 B2 Rh3]'
_cell_volume [80.4742]
_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
[
Pr Pr0 1 0.0000 0.0000 0.0000 1.0
B B1 2 0.3333 0.6667 0.0000 1.0
Rh Rh2 3 0.0000 0.5000 0.5000 1.0
]
|
[0.422,0.422,0.762,0.902,0.662,0.364,0.879,0.798,0.902,0.208,0.567,0.798,0.649,0.536,0.649,0.844,0.208,0.567,0.737,0.981,1.0,0.606,0.475,0.431,0.29,0.283,0.187,0.184,0.182,0.166,0.13,0.089,0.029,0.016,0.009,0.008,0.005,0.004,0.003,0.002]
|
COD
|
2014103
|
As2CsH2O8Sc
|
data_[Cs4Sc4As8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5460]
_cell_length_b [9.3750]
_cell_length_c [15.0340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsScAs2(HO4)2]
_chemical_formula_sum '[Cs4 Sc4 As8 H8 O32]'
_cell_volume [778.5062]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2332 0.0028 0.3923 1.0
Sc Sc1 4 0.2460 0.0357 0.8464 1.0
As As2 4 0.2162 0.1510 0.0603 1.0
As As3 4 0.2778 0.7483 0.1894 1.0
H H4 4 0.2790 0.7210 0.5480 1.0
H H5 4 0.3100 0.1820 0.6580 1.0
O O6 4 0.0660 0.6350 0.7122 1.0
O O7 4 0.0727 0.6150 0.4212 1.0
O O8 4 0.2294 0.5894 0.2322 1.0
O O9 4 0.2416 0.1793 0.9531 1.0
O O10 4 0.2610 0.7074 0.0760 1.0
O O11 4 0.2809 0.1824 0.6051 1.0
O O12 4 0.4134 0.0341 0.1067 1.0
O O13 4 0.4420 0.1947 0.7792 1.0
]
|
[0.36,0.3,0.455,0.314,0.729,0.598,0.753,0.284,0.585,0.424,0.339,0.67,0.276,0.622,0.62,0.731,0.768,0.264,0.783,0.623,1.0,0.678,0.443,0.436,0.391,0.381,0.374,0.271,0.259,0.258,0.236,0.228,0.226,0.221,0.216,0.212,0.21,0.209,0.203,0.201]
|
COD
|
2011081
|
CrCsH24O20Se2
|
data_[Cs4Cr4H96Se8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.5850]
_cell_length_b [12.5850]
_cell_length_c [12.5850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CsCrH24(SeO10)2]
_chemical_formula_sum '[Cs4 Cr4 H96 Se8 O80]'
_cell_volume [1993.2403]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.0000 0.0000 1.0
Cr Cr1 4 0.0000 0.0000 0.5000 1.0
H H2 24 0.0090 0.6940 0.7180 1.0
H H3 24 0.0250 0.5390 0.8050 1.0
H H4 24 0.0260 0.0640 0.3140 1.0
H H5 24 0.1063 0.6670 0.7130 1.0
Se Se6 8 0.1845 0.1845 0.1845 1.0
O O7 24 0.0080 0.0098 0.3445 1.0
O O8 24 0.0468 0.6427 0.7083 1.0
O O9 24 0.0643 0.1781 0.2334 1.0
O O10 8 0.2409 0.7409 0.7591 1.0
]
|
[0.479,0.315,0.222,0.695,0.353,0.674,0.674,0.506,0.344,0.878,0.526,0.858,0.582,0.974,0.606,0.388,0.606,0.294,0.325,0.45,1.0,0.767,0.755,0.572,0.502,0.454,0.444,0.427,0.414,0.35,0.349,0.344,0.304,0.29,0.271,0.268,0.268,0.255,0.243,0.238]
|
COD
|
2020747
|
Al4Li9Sn5
|
data_[Li9Al4Sn5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.7170]
_cell_length_b [4.7170]
_cell_length_c [17.0770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li9Al4Sn5]
_chemical_formula_sum '[Li9 Al4 Sn5]'
_cell_volume [329.0591]
_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
[
Li Li0 2 0.0000 0.0000 0.3309 1.0
Li Li1 2 0.3333 0.6667 0.1193 1.0
Li Li2 2 0.3333 0.6667 0.2791 1.0
Li Li3 2 0.3333 0.6667 0.9299 1.0
Li Li4 1 0.0000 0.0000 0.5000 1.0
Al Al5 2 0.0000 0.0000 0.1657 1.0
Al Al6 2 0.3333 0.6667 0.4467 1.0
Sn Sn7 2 0.3333 0.6667 0.6114 1.0
Sn Sn8 2 0.3333 0.6667 0.7785 1.0
Sn Sn9 1 0.0000 0.0000 0.0000 1.0
]
|
[0.424,0.428,0.248,0.615,0.29,0.766,0.768,0.48,0.777,0.496,0.52,0.906,0.917,0.655,0.668,0.712,0.798,0.804,0.834,0.834,1.0,0.985,0.703,0.671,0.635,0.529,0.487,0.472,0.47,0.442,0.409,0.369,0.353,0.332,0.313,0.272,0.258,0.246,0.219,0.219]
|
COD
|
2221501
|
C20H30Co
|
data_[Co4H120C80]
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
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [15.0848]
_cell_length_b [11.5031]
_cell_length_c [10.0105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Co(H3C2)10]
_chemical_formula_sum '[Co4 H120 C80]'
_cell_volume [1737.0416]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.0000 0.0000 0.0000 1.0
H H1 16 0.0486 0.2289 0.6133 1.0
H H2 16 0.0774 0.1158 0.2912 1.0
H H3 16 0.1134 0.0057 0.3600 1.0
H H4 16 0.1638 0.0562 0.2287 1.0
H H5 16 0.1798 0.1840 0.0134 1.0
H H6 16 0.1896 0.2189 0.8642 1.0
H H7 16 0.2119 0.0926 0.9222 1.0
H H8 8 0.0000 0.1480 0.5130 1.0
C C9 16 0.0475 0.0355 0.8076 1.0
C C10 16 0.0768 0.1242 0.8964 1.0
C C11 16 0.1054 0.0408 0.2761 1.0
C C12 16 0.1709 0.1565 0.9239 1.0
C C13 8 0.0000 0.1773 0.9538 1.0
C C14 8 0.0000 0.2264 0.5543 1.0
]
|
[0.215,0.197,0.709,0.369,0.483,0.215,0.537,0.345,0.544,0.603,0.674,0.605,0.637,0.456,0.637,0.422,0.72,0.855,0.753,0.808,1.0,0.472,0.374,0.366,0.349,0.297,0.291,0.199,0.197,0.183,0.172,0.159,0.158,0.155,0.146,0.141,0.128,0.124,0.124,0.119]
|
COD
|
2219731
|
Co3H2O9P2
|
data_[Co12P8H8O36]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7038]
_cell_length_b [4.8667]
_cell_length_c [16.7050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Co3P2H2O9]
_chemical_formula_sum '[Co12 P8 H8 O36]'
_cell_volume [704.1415]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.0709 0.5015 0.1775 1.0
Co Co1 4 0.3286 0.2027 0.9429 1.0
Co Co2 4 0.4336 0.2025 0.1542 1.0
P P3 4 0.2360 0.0119 0.2809 1.0
P P4 4 0.3181 0.7068 0.0549 1.0
H H5 4 0.0670 0.0640 0.0910 1.0
H H6 4 0.0769 0.7030 0.4290 1.0
O O7 4 0.0251 0.2321 0.0829 1.0
O O8 4 0.0940 0.6703 0.7561 1.0
O O9 4 0.1847 0.7455 0.1054 1.0
O O10 4 0.1907 0.1573 0.3576 1.0
O O11 4 0.2555 0.2368 0.2157 1.0
O O12 4 0.2836 0.6747 0.4700 1.0
O O13 4 0.3621 0.1024 0.5480 1.0
O O14 4 0.3852 0.6488 0.7910 1.0
O O15 4 0.4643 0.6481 0.5971 1.0
]
|
[0.643,0.823,0.884,0.554,0.301,0.528,0.274,0.798,0.681,0.74,0.342,0.759,0.484,0.652,0.306,0.988,0.78,0.929,0.546,0.924,1.0,0.832,0.5,0.48,0.448,0.443,0.432,0.396,0.391,0.384,0.38,0.343,0.335,0.33,0.302,0.3,0.295,0.293,0.291,0.29]
|
COD
|
2242257
|
NaO4Tc
|
data_[Na4Tc4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tc 1.9000 1.3500 0.7417
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.3325]
_cell_length_b [5.3325]
_cell_length_c [11.8503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [NaTcO4]
_chemical_formula_sum '[Na4 Tc4 O16]'
_cell_volume [336.9699]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1.0
Tc Tc1 4 0.0000 0.0000 0.0000 1.0
O O2 16 0.1256 0.2349 0.9184 1.0
]
|
[0.58,0.973,0.644,0.696,0.41,0.916,0.874,0.82,0.312,0.606,0.634,0.972,0.972,0.754,0.954,0.949,0.645,0.751,-100,-100,1.0,0.616,0.609,0.488,0.43,0.353,0.337,0.315,0.299,0.289,0.283,0.199,0.174,0.161,0.087,0.073,0.042,0.035,-100,-100]
|
COD
|
2022820
|
C4K6O12Zn
|
data_[K24Zn4C16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
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 [7.1850]
_cell_length_b [18.1117]
_cell_length_c [10.5206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K6Zn(CO3)4]
_chemical_formula_sum '[K24 Zn4 C16 O48]'
_cell_volume [1366.4025]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1152 0.7054 0.0978 1.0
K K1 8 0.1578 0.0940 0.9255 1.0
K K2 4 0.0000 0.0697 0.2500 1.0
K K3 4 0.0000 0.4596 0.7500 1.0
Zn Zn4 4 0.0000 0.3343 0.2500 1.0
C C5 8 0.1656 0.2122 0.1462 1.0
C C6 8 0.2048 0.4323 0.4310 1.0
O O7 8 0.0052 0.2045 0.0893 1.0
O O8 8 0.0538 0.3931 0.4037 1.0
O O9 8 0.1994 0.0457 0.6595 1.0
O O10 8 0.2160 0.2766 0.1958 1.0
O O11 8 0.2198 0.3416 0.8409 1.0
O O12 8 0.2467 0.4472 0.5471 1.0
]
|
[0.531,0.58,0.759,0.482,0.68,0.877,0.953,0.473,0.712,0.67,0.519,0.942,0.343,0.603,0.312,0.633,0.643,0.638,0.528,0.926,1.0,0.459,0.406,0.403,0.397,0.371,0.328,0.297,0.287,0.274,0.265,0.263,0.236,0.23,0.225,0.224,0.213,0.204,0.202,0.184]
|
COD
|
2221358
|
Cu2Ge4H8Na4O16
|
data_[Na16Cu8Ge16H32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.0410]
_cell_length_b [8.7440]
_cell_length_c [12.9750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na2CuGe2(HO2)4]
_chemical_formula_sum '[Na16 Cu8 Ge16 H32 O64]'
_cell_volume [1479.5458]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1491 0.2426 0.3748 1.0
Na Na1 4 0.0000 0.0106 0.7500 1.0
Na Na2 4 0.0000 0.5000 0.0000 1.0
Cu Cu3 8 0.2490 0.1244 0.6270 1.0
Ge Ge4 8 0.1204 0.3822 0.7513 1.0
Ge Ge5 8 0.1225 0.1260 0.0010 1.0
H H6 8 0.0230 0.3330 0.2120 1.0
H H7 8 0.0382 0.1736 0.5380 1.0
H H8 8 0.0851 0.0580 0.8415 1.0
H H9 8 0.1598 0.4235 0.9144 1.0
O O10 8 0.0009 0.2188 0.0010 1.0
O O11 8 0.1210 0.4809 0.1556 1.0
O O12 8 0.1236 0.0089 0.5976 1.0
O O13 8 0.1314 0.4795 0.8725 1.0
O O14 8 0.1320 0.0301 0.8791 1.0
O O15 8 0.2137 0.2417 0.7509 1.0
O O16 8 0.2169 0.2639 0.0013 1.0
O O17 4 0.0000 0.2609 0.2500 1.0
O O18 4 0.0000 0.2885 0.7500 1.0
]
|
[0.996,0.646,0.63,0.935,0.274,0.412,0.381,0.533,0.297,0.297,0.492,0.787,0.304,0.608,0.382,0.382,0.674,0.899,0.603,0.751,1.0,0.968,0.584,0.301,0.295,0.275,0.254,0.217,0.201,0.195,0.188,0.188,0.173,0.165,0.154,0.152,0.146,0.145,0.143,0.138]
|
COD
|
1552355
|
C44H44N4O2S2
|
data_[H264C264S12N24O12]
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 [Im-3]
_cell_length_a [18.1038]
_cell_length_b [18.1038]
_cell_length_c [18.1038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [H22C22SN2O]
_chemical_formula_sum '[H264 C264 S12 N24 O12]'
_cell_volume [5933.4765]
_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 48 0.0146 0.1368 0.2839 0.5
H H1 48 0.0341 0.1110 0.2036 0.5
H H2 48 0.0487 0.8813 0.2278 0.5
H H3 48 0.0894 0.3046 0.3584 1.0
H H4 48 0.1103 0.2303 0.2035 1.0
H H5 48 0.1122 0.1409 0.3866 1.0
H H6 48 0.1634 0.3286 0.3205 1.0
C C7 48 0.0659 0.2551 0.1964 1.0
C C8 48 0.0675 0.3288 0.1745 1.0
C C9 48 0.1307 0.3377 0.3612 1.0
C C10 24 0.0000 0.1390 0.2330 1.0
C C11 24 0.0000 0.2175 0.2078 1.0
C C12 24 0.0000 0.3637 0.1643 1.0
C C13 24 0.0000 0.4623 0.0671 1.0
C C14 12 0.0000 0.0000 0.4160 1.0
C C15 12 0.0000 0.3141 0.5000 1.0
S S16 12 0.0000 0.2225 0.5000 1.0
N N17 24 0.0000 0.4394 0.1396 1.0
O O18 12 0.0000 0.0000 0.3492 1.0
]
|
[0.47,0.278,0.405,0.548,0.278,0.778,0.31,0.541,0.566,0.381,0.571,0.639,0.516,0.902,0.688,0.413,0.6,0.836,0.682,0.541,1.0,0.351,0.334,0.257,0.242,0.191,0.191,0.156,0.153,0.15,0.149,0.144,0.121,0.119,0.112,0.112,0.109,0.104,0.103,0.092]
|
COD
|
2014002
|
C6H5BrO2
|
data_[H80C96Br16O32]
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 [I4_1/a]
_cell_length_a [19.2497]
_cell_length_b [19.2497]
_cell_length_c [6.9209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [H5C6BrO2]
_chemical_formula_sum '[H80 C96 Br16 O32]'
_cell_volume [2564.5461]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0245 0.4196 0.7804 1.0
H H1 16 0.0379 0.3375 0.3906 1.0
H H2 16 0.0616 0.3964 0.1091 1.0
H H3 16 0.0651 0.2232 0.8216 1.0
H H4 16 0.1799 0.7492 0.0784 1.0
C C5 16 0.0058 0.3366 0.2901 1.0
C C6 16 0.0204 0.3715 0.1215 1.0
C C7 16 0.0267 0.1308 0.2797 1.0
C C8 16 0.0558 0.7000 0.3133 1.0
C C9 16 0.0891 0.1669 0.2574 1.0
C C10 16 0.1033 0.2017 0.0867 1.0
Br Br11 16 0.1537 0.1677 0.4622 1.0
O O12 16 0.0160 0.0976 0.4520 1.0
O O13 16 0.1644 0.2372 0.0571 1.0
]
|
[0.441,0.754,0.893,0.449,0.291,0.634,0.474,0.229,0.475,0.605,0.345,0.951,0.369,0.554,0.755,0.553,0.727,0.291,0.788,0.924,1.0,0.616,0.523,0.441,0.419,0.392,0.378,0.37,0.339,0.304,0.295,0.285,0.272,0.255,0.237,0.222,0.222,0.207,0.207,0.195]
|
COD
|
2311105
|
C3H7NO2
|
data_[H28C12N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.7882]
_cell_length_b [5.9534]
_cell_length_c [12.2772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO2]
_chemical_formula_sum '[H28 C12 N4 O8]'
_cell_volume [423.0658]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0175 0.5830 0.1482 1.0
H H1 4 0.0684 0.8687 0.6053 1.0
H H2 4 0.1311 0.1964 0.1093 1.0
H H3 4 0.1613 0.5738 0.7478 1.0
H H4 4 0.1920 0.7051 0.0569 1.0
H H5 4 0.1963 0.6937 0.5039 1.0
H H6 4 0.2092 0.7877 0.1891 1.0
C C7 4 0.1003 0.9441 0.8591 1.0
C C8 4 0.1454 0.5309 0.6612 1.0
C C9 4 0.1967 0.7361 0.5909 1.0
N N10 4 0.1838 0.6493 0.1377 1.0
O O11 4 0.1252 0.7724 0.9160 1.0
O O12 4 0.2388 0.9436 0.3157 1.0
]
|
[0.693,0.234,0.376,0.484,0.718,0.513,0.513,0.74,0.74,0.545,0.545,0.743,0.624,0.515,0.411,0.411,0.916,0.63,0.63,0.231,1.0,0.809,0.766,0.496,0.483,0.364,0.361,0.353,0.351,0.34,0.339,0.25,0.249,0.235,0.212,0.21,0.2,0.185,0.183,0.183]
|
COD
|
4117533
|
data_[Fe3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.2025]
_cell_length_b [5.2025]
_cell_length_c [7.0072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Fe]
_chemical_formula_sum '[Fe3]'
_cell_volume [164.2485]
_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
[
Fe Fe0 3 0.0000 0.0000 0.0954 0.54
Fe Fe1 3 0.0000 0.0000 0.5158 0.46
]
|
[-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
|
2235228
|
C8H6N4O3
|
data_[H24C32N16O12]
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 [Pca2_1]
_cell_length_a [7.6307]
_cell_length_b [9.5168]
_cell_length_c [12.4097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H6C8N4O3]
_chemical_formula_sum '[H24 C32 N16 O12]'
_cell_volume [901.1905]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0343 0.0612 0.9423 1.0
H H1 4 0.0366 0.4246 0.2107 1.0
H H2 4 0.1009 0.2611 0.0407 1.0
H H3 4 0.1736 0.8209 0.1946 1.0
H H4 4 0.1921 0.4437 0.1297 1.0
H H5 4 0.2489 0.0204 0.7889 1.0
C C6 4 0.0762 0.0541 0.0125 1.0
C C7 4 0.0983 0.9248 0.0604 1.0
C C8 4 0.1176 0.1727 0.0710 1.0
C C9 4 0.1614 0.9094 0.1637 1.0
C C10 4 0.1633 0.4278 0.2048 1.0
C C11 4 0.1840 0.1615 0.1747 1.0
C C12 4 0.2057 0.0285 0.2197 1.0
C C13 4 0.2368 0.2875 0.2387 1.0
N N14 4 0.0552 0.7984 0.9988 1.0
N N15 4 0.1497 0.5656 0.4502 1.0
N N16 4 0.1817 0.5486 0.3630 1.0
N N17 4 0.2280 0.5461 0.2682 1.0
O O18 4 0.0202 0.6917 0.0481 1.0
O O19 4 0.0572 0.8064 0.9003 1.0
O O20 4 0.1676 0.2771 0.8158 1.0
]
|
[0.305,0.305,0.271,0.271,0.189,0.189,0.291,0.291,0.47,0.47,0.343,0.343,0.536,0.536,0.339,0.23,0.23,0.333,0.414,0.414,1.0,0.999,0.733,0.716,0.395,0.393,0.343,0.341,0.238,0.237,0.235,0.233,0.196,0.196,0.195,0.186,0.186,0.172,0.169,0.168]
|
COD
|
2243960
|
B2Rh3Sm
|
data_[Sm1B2Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.4438]
_cell_length_b [5.4438]
_cell_length_c [3.1190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SmB2Rh3]
_chemical_formula_sum '[Sm1 B2 Rh3]'
_cell_volume [80.0482]
_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
[
Sm Sm0 1 0.0000 0.0000 0.0000 1.0
B B1 2 0.3333 0.6667 0.0000 1.0
Rh Rh2 3 0.0000 0.5000 0.5000 1.0
]
|
[0.424,0.424,0.766,0.907,0.664,0.365,0.802,0.882,0.907,0.209,0.569,0.802,0.537,0.652,0.652,0.847,0.569,0.209,0.74,0.985,1.0,0.612,0.465,0.462,0.302,0.299,0.193,0.188,0.17,0.109,0.102,0.091,0.021,0.018,0.013,0.012,0.007,0.007,0.006,0.004]
|
COD
|
2202209
|
C7H5Cl3N2O3
|
data_[H40C56N16Cl24O24]
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 [Pbca]
_cell_length_a [10.6030]
_cell_length_b [16.9350]
_cell_length_c [11.5900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H5C7N2(ClO)3]
_chemical_formula_sum '[H40 C56 N16 Cl24 O24]'
_cell_volume [2081.1213]
_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 0.0310 0.6502 0.0898 1.0
H H1 8 0.1162 0.5700 0.5155 1.0
H H2 8 0.1420 0.0199 0.9935 1.0
H H3 8 0.1737 0.5480 0.8743 1.0
H H4 8 0.1847 0.5192 0.6097 1.0
C C5 8 0.0315 0.1122 0.4192 1.0
C C6 8 0.0394 0.0396 0.3628 1.0
C C7 8 0.1024 0.2435 0.0730 1.0
C C8 8 0.1345 0.1163 0.4904 1.0
C C9 8 0.1462 0.0013 0.3992 1.0
C C10 8 0.1735 0.1761 0.5735 1.0
C C11 8 0.1743 0.5274 0.5283 1.0
N N12 8 0.0471 0.5109 0.2209 1.0
N N13 8 0.2036 0.0470 0.4766 1.0
Cl Cl14 8 0.0516 0.7418 0.8724 1.0
Cl Cl15 8 0.0958 0.2017 0.9333 1.0
Cl Cl16 8 0.1829 0.1766 0.1633 1.0
O O17 8 0.0288 0.0549 0.7614 1.0
O O18 8 0.1352 0.5529 0.2487 1.0
O O19 8 0.2443 0.6668 0.6432 1.0
]
|
[0.394,0.317,0.233,0.179,0.393,0.374,0.278,0.27,0.367,0.289,0.265,0.385,0.334,0.339,0.339,0.554,0.41,0.454,0.259,0.449,1.0,0.95,0.89,0.716,0.542,0.454,0.45,0.448,0.393,0.312,0.294,0.289,0.283,0.272,0.265,0.255,0.253,0.248,0.214,0.213]
|
COD
|
2104132
|
C2H4O
|
data_[H16C8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6330]
_cell_length_b [8.4000]
_cell_length_c [7.3316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C2O]
_chemical_formula_sum '[H16 C8 O4]'
_cell_volume [251.7776]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0814 0.5647 0.7602 1.0
H H1 4 0.1525 0.1079 0.4375 1.0
H H2 4 0.4329 0.0679 0.1217 1.0
H H3 4 0.4929 0.7364 0.1956 1.0
C C4 4 0.1476 0.0613 0.2959 1.0
C C5 4 0.3524 0.1353 0.2182 1.0
O O6 4 0.0070 0.1689 0.1242 1.0
]
|
[0.329,0.235,0.311,0.287,0.246,0.281,0.269,0.632,0.339,0.554,0.481,0.763,0.678,0.596,0.55,0.476,0.856,0.493,0.702,0.503,1.0,0.48,0.383,0.352,0.344,0.217,0.167,0.166,0.161,0.16,0.158,0.145,0.136,0.128,0.121,0.12,0.119,0.118,0.118,0.104]
|
COD
|
2243684
|
C12H10N2
|
data_[H20C24N4]
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 [7.4591]
_cell_length_b [5.5045]
_cell_length_c [12.8449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6N]
_chemical_formula_sum '[H20 C24 N4]'
_cell_volume [476.8557]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0478 0.0900 0.2528 1.0
H H1 4 0.1620 0.1250 0.5070 1.0
H H2 4 0.2763 0.7350 0.7803 1.0
H H3 4 0.3988 0.2060 0.9498 1.0
H H4 4 0.4457 0.7500 0.6607 1.0
C C5 4 0.1233 0.0788 0.2068 1.0
C C6 4 0.1908 0.2464 0.0660 1.0
C C7 4 0.2511 0.6106 0.7199 1.0
C C8 4 0.3251 0.0639 0.0730 1.0
C C9 4 0.3529 0.6179 0.6527 1.0
C C10 4 0.4294 0.0737 0.9989 1.0
N N11 4 0.0909 0.2423 0.6309 1.0
]
|
[0.198,0.434,0.559,0.504,0.675,0.233,0.608,0.684,0.389,0.247,0.347,0.401,0.608,0.361,0.643,0.78,0.347,0.615,0.475,0.389,1.0,0.704,0.54,0.502,0.43,0.409,0.388,0.377,0.335,0.331,0.328,0.295,0.284,0.279,0.277,0.27,0.27,0.261,0.256,0.254]
|
COD
|
2016041
|
C5H6Br2N2O2
|
data_[H24C20Br8N8O8]
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 [Pnma]
_cell_length_a [7.9749]
_cell_length_b [7.9205]
_cell_length_c [13.3152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H6C5Br2(NO)2]
_chemical_formula_sum '[H24 C20 Br8 N8 O8]'
_cell_volume [841.0572]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0899 0.0919 0.7863 1.0
H H1 8 0.1954 0.5063 0.8666 1.0
H H2 8 0.2141 0.5868 0.2780 1.0
C C3 8 0.1928 0.0910 0.8236 1.0
C C4 4 0.1337 0.7500 0.4488 1.0
C C5 4 0.1446 0.2500 0.0619 1.0
C C6 4 0.2043 0.2500 0.8870 1.0
Br Br7 4 0.0386 0.7500 0.6561 1.0
Br Br8 4 0.1483 0.7500 0.0516 1.0
N N9 4 0.0798 0.2500 0.9686 1.0
N N10 4 0.1798 0.7500 0.5473 1.0
O O11 4 0.0067 0.2500 0.5850 1.0
O O12 4 0.0750 0.2500 0.1415 1.0
]
|
[0.248,0.505,0.395,0.537,0.385,0.785,0.787,0.453,0.289,0.724,0.503,0.358,0.835,0.462,0.454,0.255,0.279,0.626,0.23,0.406,1.0,0.423,0.419,0.29,0.231,0.181,0.171,0.157,0.155,0.153,0.149,0.147,0.144,0.141,0.136,0.136,0.135,0.127,0.125,0.121]
|
COD
|
1560873
|
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 [8.7510]
_cell_length_b [8.8780]
_cell_length_c [12.8970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1001.9806]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2227 0.1903 0.0011 1.0
P P1 4 0.0068 0.5042 0.7024 1.0
P P2 4 0.1852 0.7449 0.5001 1.0
P P3 4 0.2561 0.5472 0.1653 1.0
P P4 4 0.2714 0.5510 0.8355 1.0
P P5 4 0.4946 0.0028 0.8277 1.0
O O6 4 0.0300 0.6874 0.9958 1.0
O O7 4 0.0864 0.1172 0.8524 1.0
O O8 4 0.0884 0.1164 0.1493 1.0
O O9 4 0.0948 0.5738 0.2104 1.0
O O10 4 0.1241 0.5966 0.7737 1.0
O O11 4 0.2096 0.5806 0.4999 1.0
O O12 4 0.2687 0.0953 0.3853 1.0
O O13 4 0.2771 0.6911 0.0981 1.0
O O14 4 0.2772 0.0946 0.6107 1.0
O O15 4 0.2933 0.6873 0.9104 1.0
O O16 4 0.3691 0.5798 0.2561 1.0
O O17 4 0.4060 0.5836 0.7599 1.0
O O18 4 0.4180 0.1155 0.1211 1.0
O O19 4 0.4201 0.1228 0.8869 1.0
]
|
[0.273,0.342,0.27,0.273,0.467,0.571,0.458,0.477,0.667,0.524,0.669,0.525,0.656,0.57,0.669,0.343,0.916,0.671,0.634,0.473,1.0,0.933,0.895,0.715,0.659,0.623,0.574,0.567,0.547,0.541,0.534,0.533,0.519,0.497,0.495,0.48,0.444,0.424,0.411,0.391]
|
COD
|
2224800
|
DyNaO8W2
|
data_[Na2Dy2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.2545]
_cell_length_b [5.2545]
_cell_length_c [11.4029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [NaDy(WO4)2]
_chemical_formula_sum '[Na2 Dy2 W4 O16]'
_cell_volume [314.8314]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 0.5
Dy Dy1 4 0.0000 0.0000 0.0000 0.5
W W2 4 0.0000 0.0000 0.5000 1.0
O O3 16 0.1523 0.2419 0.4154 1.0
]
|
[0.602,0.727,0.659,0.419,0.845,0.894,0.934,0.659,0.624,0.322,0.781,0.974,0.748,0.999,0.504,0.971,0.766,0.667,0.954,-100,1.0,0.903,0.879,0.621,0.607,0.486,0.483,0.084,0.082,0.081,0.053,0.041,0.025,0.021,0.011,0.011,0.006,0.004,0.0,-100]
|
COD
|
2221217
|
CuNpSe2
|
data_[Np4Cu4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6796]
_cell_length_b [7.4384]
_cell_length_c [7.1066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NpCuSe2]
_chemical_formula_sum '[Np4 Cu4 Se8]'
_cell_volume [350.3449]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Np Np0 4 0.3068 0.0482 0.1976 1.0
Cu Cu1 4 0.0700 0.6615 0.0495 1.0
Se Se2 4 0.0998 0.1089 0.7808 1.0
Se Se3 4 0.4183 0.7241 0.9997 1.0
]
|
[0.342,0.403,0.389,0.717,0.63,0.427,0.47,0.824,0.777,0.79,0.871,0.345,0.847,0.509,0.728,0.544,0.847,0.439,0.71,0.835,1.0,0.854,0.851,0.747,0.737,0.732,0.696,0.66,0.627,0.618,0.587,0.578,0.563,0.546,0.537,0.526,0.525,0.517,0.51,0.51]
|
COD
|
2016995
|
Ga2MgSc2
|
data_[Mg2Sc4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.1577]
_cell_length_b [7.1577]
_cell_length_c [3.9166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mg(ScGa)2]
_chemical_formula_sum '[Mg2 Sc4 Ga4]'
_cell_volume [200.6579]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1.0
Sc Sc1 4 0.1731 0.6731 0.5000 1.0
Ga Ga2 4 0.1252 0.3748 0.0000 1.0
]
|
[0.276,0.402,0.494,0.567,0.567,0.939,0.573,0.573,0.639,0.137,0.68,0.944,0.792,0.998,0.745,0.696,0.309,0.288,0.943,0.585,1.0,0.496,0.325,0.308,0.283,0.206,0.203,0.195,0.189,0.186,0.184,0.182,0.136,0.133,0.113,0.112,0.111,0.105,0.101,0.09]
|
COD
|
2022602
|
C3H5IO3
|
data_[H20C12I4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4762]
_cell_length_b [5.4370]
_cell_length_c [9.1941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C3IO3]
_chemical_formula_sum '[H20 C12 I4 O12]'
_cell_volume [572.9674]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1975 0.7096 0.5152 1.0
H H1 4 0.2023 0.6785 0.1765 1.0
H H2 4 0.3490 0.2110 0.8700 1.0
H H3 4 0.3922 0.7357 0.6099 1.0
H H4 4 0.4354 0.5969 0.8126 1.0
C C5 4 0.2156 0.6709 0.6191 1.0
C C6 4 0.3422 0.5953 0.6394 1.0
C C7 4 0.3704 0.1277 0.0481 1.0
I I8 4 0.1006 0.1158 0.1869 1.0
O O9 4 0.3384 0.0992 0.9100 1.0
O O10 4 0.3689 0.5419 0.7883 1.0
O O11 4 0.4187 0.1904 0.5974 1.0
]
|
[0.25,0.767,0.298,0.423,0.588,0.511,0.406,0.571,0.511,0.34,0.23,0.813,0.579,0.172,0.511,0.792,0.671,0.511,0.613,0.784,1.0,0.956,0.675,0.605,0.582,0.559,0.518,0.477,0.467,0.434,0.408,0.402,0.378,0.347,0.336,0.33,0.322,0.315,0.303,0.273]
|
COD
|
2228485
|
C8H8S6
|
data_[H64C64S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.3680]
_cell_length_b [7.7030]
_cell_length_c [17.1500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C4S3]
_chemical_formula_sum '[H64 C64 S48]'
_cell_volume [2425.1384]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0004 0.2089 0.8151 1.0
H H1 8 0.0744 0.4385 0.7368 1.0
H H2 8 0.1469 0.0615 0.0859 1.0
H H3 8 0.1538 0.1248 0.8651 1.0
H H4 8 0.1791 0.0384 0.5257 1.0
H H5 8 0.1850 0.1747 0.7941 1.0
H H6 8 0.2110 0.1429 0.0609 1.0
H H7 8 0.2283 0.0472 0.8638 1.0
C C8 8 0.0221 0.2691 0.6526 1.0
C C9 8 0.0654 0.4020 0.6827 1.0
C C10 8 0.0709 0.3598 0.5363 1.0
C C11 8 0.0904 0.3602 0.4682 1.0
C C12 8 0.1294 0.2391 0.3489 1.0
C C13 8 0.1755 0.3714 0.3795 1.0
C C14 8 0.1806 0.0834 0.8304 1.0
C C15 8 0.1905 0.0366 0.0728 1.0
S S16 8 0.0081 0.2099 0.5512 1.0
S S17 8 0.0550 0.2158 0.3858 1.0
S S18 8 0.1052 0.4936 0.1180 1.0
S S19 8 0.1335 0.0972 0.2708 1.0
S S20 8 0.1550 0.4957 0.9526 1.0
S S21 8 0.2452 0.4320 0.3417 1.0
]
|
[0.516,0.417,0.493,0.719,0.741,0.494,0.803,0.65,0.528,0.7,0.465,0.318,0.243,0.728,0.492,0.295,0.436,0.901,0.637,0.437,1.0,0.69,0.625,0.579,0.46,0.459,0.447,0.434,0.392,0.383,0.369,0.343,0.343,0.339,0.334,0.328,0.317,0.292,0.288,0.28]
|
COD
|
2201477
|
C8H24CrN2O4
|
data_[Cr6H144C48N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.7200]
_cell_length_b [6.7200]
_cell_length_c [54.3300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CrH24C8(NO2)2]
_chemical_formula_sum '[Cr6 H144 C48 N12 O24]'
_cell_volume [2124.7551]
_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
[
Cr Cr0 12 0.0000 0.0000 0.2413 0.5
H H1 36 0.0026 0.3063 0.8694 1.0
H H2 36 0.0079 0.5805 0.2034 1.0
H H3 36 0.0387 0.8973 0.9061 1.0
H H4 36 0.0784 0.5125 0.3208 1.0
C C5 36 0.0854 0.5715 0.8032 1.0
C C6 12 0.0000 0.0000 0.1282 1.0
N N7 12 0.0000 0.0000 0.1005 1.0
O O8 18 0.0000 0.2324 0.7500 1.0
O O9 12 0.0000 0.0000 0.2115 0.5
]
|
[0.458,0.456,0.192,0.618,0.595,0.523,0.559,0.989,0.642,0.82,0.712,0.633,0.679,0.772,0.784,0.813,0.889,0.816,0.933,0.899,1.0,0.447,0.392,0.306,0.303,0.283,0.238,0.228,0.19,0.154,0.137,0.117,0.096,0.091,0.072,0.066,0.037,0.032,0.031,0.027]
|
COD
|
2216969
|
C18H18O2
|
data_[H36C36O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7575]
_cell_length_b [7.0750]
_cell_length_c [9.7939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9O]
_chemical_formula_sum '[H36 C36 O4]'
_cell_volume [704.0303]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0079 0.1760 0.1799 1.0
H H1 4 0.0324 0.6580 0.0987 1.0
H H2 4 0.1334 0.5170 0.5254 1.0
H H3 4 0.2117 0.0110 0.5777 1.0
H H4 4 0.2789 0.0040 0.2736 1.0
H H5 4 0.3116 0.1580 0.0011 1.0
H H6 4 0.3180 0.6770 0.8904 1.0
H H7 4 0.4397 0.7230 0.1465 1.0
H H8 4 0.4962 0.6800 0.5351 1.0
C C9 4 0.0666 0.6056 0.3125 1.0
C C10 4 0.0898 0.5953 0.1821 1.0
C C11 4 0.1501 0.5125 0.4305 1.0
C C12 4 0.1948 0.0057 0.6699 1.0
C C13 4 0.2562 0.0909 0.9208 1.0
C C14 4 0.2788 0.0988 0.7894 1.0
C C15 4 0.3415 0.5510 0.8617 1.0
C C16 4 0.4506 0.0392 0.4348 1.0
C C17 4 0.4815 0.2305 0.3866 1.0
O O18 4 0.3802 0.1948 0.7654 1.0
]
|
[0.217,0.326,0.298,0.239,0.386,0.469,0.448,0.342,0.3,0.213,0.378,0.796,0.54,0.354,0.194,0.287,0.936,0.255,0.504,0.386,1.0,0.828,0.657,0.597,0.523,0.464,0.459,0.454,0.449,0.44,0.363,0.347,0.318,0.291,0.274,0.266,0.233,0.228,0.212,0.202]
|
COD
|
2243894
|
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 [8.4570]
_cell_length_b [8.4570]
_cell_length_c [30.3300]
_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 [1878.6060]
_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 0.0319 0.2672 0.5606 1.0
Li Li1 6 0.0000 0.0000 0.3206 1.0
H H2 18 0.0163 0.6677 0.2677 1.0
H H3 18 0.0477 0.2743 0.3513 1.0
H H4 18 0.0960 0.7420 0.4901 1.0
H H5 18 0.1603 0.4637 0.7935 1.0
S S6 6 0.0000 0.0000 0.2097 1.0
S S7 6 0.0000 0.0000 0.4591 1.0
O O8 18 0.0579 0.1858 0.9425 1.0
O O9 18 0.1250 0.4282 0.7683 1.0
O O10 18 0.1454 0.4298 0.0096 1.0
O O11 18 0.1768 0.0289 0.1931 1.0
O O12 6 0.0000 0.0000 0.0078 1.0
O O13 6 0.0000 0.0000 0.2573 1.0
]
|
[0.878,0.809,0.722,0.84,0.696,0.671,0.361,0.462,0.451,0.736,0.917,0.605,0.655,0.944,0.897,0.61,0.905,0.975,0.925,0.524,1.0,0.965,0.567,0.562,0.549,0.459,0.43,0.361,0.335,0.212,0.149,0.133,0.124,0.117,0.109,0.107,0.104,0.102,0.1,0.088]
|
COD
|
2203713
|
C7H7NO3
|
data_[H28C28N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.7413]
_cell_length_b [9.5950]
_cell_length_c [15.0690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C7NO3]
_chemical_formula_sum '[H28 C28 N4 O12]'
_cell_volume [685.5306]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0003 0.6513 0.1595 1.0
H H1 4 0.0401 0.6777 0.6493 1.0
H H2 4 0.0846 0.5007 0.9910 1.0
H H3 4 0.1202 0.1253 0.1405 1.0
H H4 4 0.1206 0.9942 0.7425 1.0
H H5 4 0.2132 0.3629 0.9523 1.0
H H6 4 0.2494 0.2794 0.4402 1.0
C C7 4 0.0256 0.7474 0.1570 1.0
C C8 4 0.0631 0.5640 0.5603 1.0
C C9 4 0.0965 0.0294 0.1456 1.0
C C10 4 0.1232 0.3239 0.4024 1.0
C C11 4 0.2189 0.8124 0.2152 1.0
C C12 4 0.2403 0.5460 0.4760 1.0
C C13 4 0.2482 0.0415 0.7065 1.0
N N14 4 0.0913 0.4646 0.4077 1.0
O O15 4 0.1411 0.2612 0.7733 1.0
O O16 4 0.1447 0.9920 0.9285 1.0
O O17 4 0.1616 0.6560 0.6131 1.0
]
|
[0.244,0.267,0.241,0.416,0.305,0.336,0.392,0.397,0.406,0.216,0.462,0.282,0.543,0.397,0.492,0.375,0.205,0.285,0.502,0.878,1.0,0.975,0.971,0.834,0.815,0.675,0.546,0.475,0.406,0.375,0.352,0.352,0.281,0.276,0.266,0.247,0.195,0.183,0.183,0.182]
|
COD
|
2239402
|
CH5O3P
|
data_[P8H40C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.1015]
_cell_length_b [5.7704]
_cell_length_c [9.9549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH5CO3]
_chemical_formula_sum '[P8 H40 C8 O24]'
_cell_volume [823.7946]
_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
[
P P0 4 0.0903 0.6336 0.1948 1.0
P P1 4 0.4103 0.1408 0.1091 1.0
H H2 4 0.0495 0.0299 0.8568 1.0
H H3 4 0.0712 0.1440 0.5404 1.0
H H4 4 0.1700 0.5260 0.7551 1.0
H H5 4 0.1885 0.6373 0.6191 1.0
H H6 4 0.2409 0.7385 0.7733 1.0
H H7 4 0.2641 0.2045 0.5488 1.0
H H8 4 0.3212 0.0982 0.4522 1.0
H H9 4 0.3411 0.0086 0.6111 1.0
H H10 4 0.4251 0.6363 0.4691 1.0
H H11 4 0.4433 0.5450 0.8066 1.0
C C12 4 0.1826 0.6703 0.7126 1.0
C C13 4 0.3247 0.1438 0.5486 1.0
O O14 4 0.0023 0.2290 0.3920 1.0
O O15 4 0.0950 0.5810 0.3494 1.0
O O16 4 0.1132 0.0935 0.6293 1.0
O O17 4 0.3815 0.5724 0.5113 1.0
O O18 4 0.4030 0.0755 0.2556 1.0
O O19 4 0.4941 0.7221 0.3844 1.0
]
|
[0.219,0.544,0.445,0.261,0.373,0.344,0.717,0.734,0.36,0.373,0.754,0.239,0.72,0.423,0.586,0.628,0.423,0.861,0.222,0.766,1.0,0.952,0.943,0.903,0.701,0.658,0.6,0.599,0.485,0.347,0.307,0.292,0.286,0.274,0.273,0.19,0.189,0.185,0.179,0.177]
|
COD
|
2239654
|
HMn2O5V
|
data_[Mn16V8H8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.9112]
_cell_length_b [6.1225]
_cell_length_c [9.1635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mn2VHO5]
_chemical_formula_sum '[Mn16 V8 H8 O40]'
_cell_volume [836.5709]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.1382 0.5023 0.3766 1.0
Mn Mn1 4 0.0713 0.2500 0.0835 1.0
Mn Mn2 4 0.2112 0.7500 0.6598 1.0
V V3 4 0.0743 0.2500 0.6875 1.0
V V4 4 0.1657 0.7500 0.0272 1.0
H H5 4 0.0080 0.7500 0.6590 1.0
H H6 4 0.2151 0.2500 0.8900 1.0
O O7 8 0.1210 0.0171 0.6122 1.0
O O8 8 0.1713 0.5131 0.1339 1.0
O O9 4 0.0391 0.7500 0.3456 1.0
O O10 4 0.0539 0.2500 0.3099 1.0
O O11 4 0.0666 0.7500 0.9463 1.0
O O12 4 0.0956 0.2500 0.8678 1.0
O O13 4 0.2249 0.7500 0.4284 1.0
O O14 4 0.2478 0.7500 0.8867 1.0
]
|
[0.437,0.265,0.682,0.256,0.712,0.671,0.761,0.771,0.215,0.939,0.517,0.382,0.521,0.589,0.432,0.91,0.278,0.397,0.483,0.605,1.0,0.479,0.416,0.236,0.225,0.224,0.223,0.205,0.195,0.179,0.165,0.155,0.154,0.145,0.129,0.128,0.118,0.105,0.102,0.094]
|
COD
|
2234740
|
C18H14Cl2N2Pt
|
data_[H56Pt4C72N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
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 [16.3722]
_cell_length_b [6.9543]
_cell_length_c [16.0422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14PtC18(NCl)2]
_chemical_formula_sum '[H56 Pt4 C72 N8 Cl8]'
_cell_volume [1602.3697]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0304 0.1167 0.9508 1.0
H H1 8 0.0584 0.0030 0.7179 1.0
H H2 8 0.0875 0.3018 0.7858 1.0
H H3 8 0.1455 0.1133 0.4859 1.0
H H4 8 0.1691 0.3607 0.6275 1.0
H H5 8 0.1799 0.2184 0.2618 1.0
H H6 8 0.2014 0.4574 0.4002 1.0
Pt Pt7 4 0.0000 0.5000 0.0000 1.0
C C8 8 0.0927 0.1473 0.9962 1.0
C C9 8 0.1199 0.0374 0.7638 1.0
C C10 8 0.1374 0.2133 0.8039 1.0
C C11 8 0.1608 0.0079 0.0170 1.0
C C12 8 0.1927 0.0943 0.2900 1.0
C C13 8 0.1986 0.3668 0.1025 1.0
C C14 8 0.2177 0.4518 0.6443 1.0
C C15 8 0.2290 0.2696 0.8727 1.0
C C16 8 0.2494 0.4500 0.9164 1.0
N N17 8 0.1091 0.3178 0.0354 1.0
Cl Cl18 8 0.0118 0.3931 0.3708 1.0
]
|
[0.472,0.286,0.669,0.14,0.241,0.734,0.776,0.374,0.603,0.577,0.895,0.775,0.584,0.594,0.437,0.185,0.767,0.478,0.97,0.275,1.0,0.766,0.764,0.723,0.699,0.617,0.601,0.588,0.559,0.556,0.509,0.472,0.459,0.443,0.442,0.436,0.423,0.42,0.418,0.412]
|
COD
|
2015288
|
Al3Er5Ge4Ni3
|
data_[Er10Al6Ni6Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.1561]
_cell_length_b [19.0690]
_cell_length_c [6.8369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Er5Al3Ni3Ge4]
_chemical_formula_sum '[Er10 Al6 Ni6 Ge8]'
_cell_volume [541.8426]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.3216 0.4999 1.0
Er Er1 4 0.0000 0.3695 0.9968 1.0
Er Er2 2 0.0000 0.5000 0.6159 1.0
Al Al3 4 0.0000 0.0716 0.6850 1.0
Al Al4 2 0.0000 0.0000 0.0285 1.0
Ni Ni5 4 0.0000 0.2241 0.1663 1.0
Ni Ni6 2 0.0000 0.5000 0.2066 1.0
Ge Ge7 4 0.0000 0.1038 0.2890 1.0
Ge Ge8 4 0.0000 0.2113 0.7965 1.0
]
|
[0.484,0.81,0.515,0.954,0.207,0.329,0.549,0.312,0.297,0.636,0.911,0.862,0.945,0.53,0.606,0.618,0.584,0.595,0.828,0.278,1.0,0.412,0.384,0.195,0.158,0.157,0.155,0.14,0.131,0.125,0.118,0.106,0.104,0.103,0.101,0.098,0.097,0.09,0.079,0.071]
|
COD
|
2105030
|
C8H14O4
|
data_[H28C16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.2679]
_cell_length_b [9.9470]
_cell_length_c [11.2720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7(C2O)2]
_chemical_formula_sum '[H28 C16 O8]'
_cell_volume [478.0927]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0320 0.7420 0.2220 1.0
H H1 4 0.1340 0.0960 0.0990 1.0
H H2 4 0.1380 0.1180 0.7900 1.0
H H3 4 0.3230 0.2500 0.3280 1.0
H H4 4 0.4200 0.1310 0.0290 1.0
H H5 4 0.4570 0.0800 0.1650 1.0
H H6 4 0.4960 0.1780 0.6450 1.0
C C7 4 0.1187 0.0255 0.5486 1.0
C C8 4 0.1764 0.2101 0.7700 1.0
C C9 4 0.3045 0.2228 0.6486 1.0
C C10 4 0.3345 0.1343 0.1077 1.0
O O11 4 0.0889 0.1572 0.5604 1.0
O O12 4 0.2984 0.5462 0.1035 1.0
]
|
[0.285,0.417,0.252,0.297,0.132,0.264,0.201,0.585,0.429,0.414,0.359,0.847,0.265,0.411,0.526,0.582,0.556,0.782,0.539,0.538,1.0,0.637,0.493,0.427,0.284,0.271,0.244,0.212,0.209,0.2,0.192,0.187,0.181,0.181,0.138,0.12,0.12,0.114,0.114,0.113]
|
COD
|
2222821
|
C13H8F2N4S
|
data_[H32C52S4N16F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5000]
_cell_length_b [12.6560]
_cell_length_c [6.9066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C13S(N2F)2]
_chemical_formula_sum '[H32 C52 S4 N16 F8]'
_cell_volume [1265.7871]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0134 0.1766 0.4786 1.0
H H1 8 0.1908 0.3313 0.7654 1.0
H H2 8 0.2087 0.3094 0.1522 1.0
H H3 8 0.2394 0.4684 0.5696 1.0
C C4 8 0.0727 0.1745 0.4266 1.0
C C5 8 0.1032 0.2541 0.3084 1.0
C C6 8 0.1328 0.0922 0.4647 1.0
C C7 8 0.1899 0.2539 0.2339 1.0
C C8 8 0.2204 0.0888 0.3976 1.0
C C9 8 0.2488 0.1700 0.2820 1.0
C C10 4 0.0000 0.4959 0.7500 1.0
S S11 4 0.0000 0.3623 0.7500 1.0
N N12 8 0.0457 0.3444 0.2679 1.0
N N13 8 0.0768 0.4422 0.2794 1.0
F F14 8 0.1035 0.0118 0.5748 1.0
]
|
[0.444,0.256,0.207,0.267,0.202,0.638,0.73,0.45,0.354,0.389,0.192,0.501,0.287,0.419,0.374,0.361,0.646,0.624,0.554,0.623,1.0,0.866,0.578,0.565,0.536,0.445,0.402,0.356,0.32,0.294,0.264,0.262,0.259,0.256,0.256,0.247,0.224,0.218,0.216,0.216]
|
COD
|
2108369
|
H4N2O3W
|
data_[H12W3N6O9]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [5.7984]
_cell_length_b [5.7984]
_cell_length_c [9.2341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [H4WN2O3]
_chemical_formula_sum '[H12 W3 N6 O9]'
_cell_volume [268.8714]
_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 6 0.1226 0.4488 0.7192 1.0
H H1 6 0.1814 0.3862 0.9457 1.0
W W2 3 0.0000 0.1921 0.3333 1.0
N N3 6 0.0066 0.2573 0.7544 1.0
O O4 6 0.2351 0.4920 0.2537 1.0
O O5 3 0.0000 0.8051 0.8333 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
|
2211229
|
CH7N3O4Se
|
data_[H28C4Se4N12O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3590]
_cell_length_b [5.1110]
_cell_length_c [16.7004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7CSeN3O4]
_chemical_formula_sum '[H28 C4 Se4 N12 O16]'
_cell_volume [633.5577]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.6410 0.8190 1.0
H H1 4 0.0490 0.0560 0.0980 1.0
H H2 4 0.0930 0.1970 0.9390 1.0
H H3 4 0.2050 0.6640 0.8110 1.0
H H4 4 0.3430 0.2070 0.9390 1.0
H H5 4 0.3770 0.6400 0.6950 1.0
H H6 4 0.3980 0.0070 0.8770 1.0
C C7 4 0.1624 0.5582 0.3791 1.0
Se Se8 4 0.3505 0.0010 0.6241 1.0
N N9 4 0.0539 0.0350 0.9090 1.0
N N10 4 0.1142 0.7325 0.8251 1.0
N N11 4 0.3174 0.0597 0.8995 1.0
O O12 4 0.2055 0.1075 0.6541 1.0
O O13 4 0.3008 0.0376 0.5203 1.0
O O14 4 0.3594 0.6676 0.6376 1.0
O O15 4 0.4497 0.6121 0.8091 1.0
]
|
[0.477,0.436,0.635,0.367,0.436,0.388,0.686,0.546,0.698,0.689,0.73,0.788,0.612,0.477,0.415,0.472,0.544,0.88,0.472,0.635,1.0,0.923,0.912,0.779,0.758,0.707,0.67,0.627,0.623,0.623,0.612,0.603,0.601,0.599,0.587,0.579,0.577,0.561,0.546,0.532]
|
COD
|
2219963
|
C10H9N3
|
data_[H36C40N12]
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 [8.2194]
_cell_length_b [8.8851]
_cell_length_c [12.5909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C10N3]
_chemical_formula_sum '[H36 C40 N12]'
_cell_volume [836.5572]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0453 0.1774 0.2861 1.0
H H1 4 0.0736 0.6695 0.5921 1.0
H H2 4 0.1238 0.5717 0.0942 1.0
H H3 4 0.1842 0.5064 0.4926 1.0
H H4 4 0.2016 0.0675 0.1931 1.0
H H5 4 0.2903 0.0235 0.4970 1.0
H H6 4 0.3972 0.6367 0.8951 1.0
H H7 4 0.4503 0.6230 0.3473 1.0
H H8 4 0.4879 0.5772 0.7393 1.0
C C9 4 0.1396 0.7089 0.5519 1.0
C C10 4 0.1425 0.2311 0.2821 1.0
C C11 4 0.1695 0.6375 0.0537 1.0
C C12 4 0.2046 0.6116 0.4922 1.0
C C13 4 0.2357 0.1648 0.2262 1.0
C C14 4 0.2671 0.5815 0.9954 1.0
C C15 4 0.2996 0.6686 0.4317 1.0
C C16 4 0.3191 0.0619 0.8233 1.0
C C17 4 0.3310 0.6768 0.9350 1.0
C C18 4 0.4149 0.1304 0.7652 1.0
N N19 4 0.1815 0.1320 0.8316 1.0
N N20 4 0.3697 0.5792 0.3686 1.0
N N21 4 0.3749 0.2352 0.2172 1.0
]
|
[0.28,0.264,0.201,0.257,0.373,0.525,0.282,0.407,0.866,0.38,0.558,0.347,0.451,0.222,0.562,0.586,0.881,0.166,0.51,0.338,1.0,0.438,0.26,0.254,0.208,0.149,0.139,0.137,0.121,0.116,0.114,0.11,0.102,0.092,0.069,0.069,0.067,0.067,0.062,0.06]
|
COD
|
2211166
|
C8H5NO5
|
data_[H20C32N4O20]
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 [7.4620]
_cell_length_b [14.1660]
_cell_length_c [7.3202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8NO5]
_chemical_formula_sum '[H20 C32 N4 O20]'
_cell_volume [764.3202]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0240 0.1597 0.1750 1.0
H H1 4 0.1080 0.0469 0.9080 1.0
H H2 4 0.1170 0.1311 0.3940 1.0
H H3 4 0.3870 0.7099 0.3960 1.0
H H4 4 0.4660 0.5126 0.7760 1.0
C C5 4 0.1265 0.1694 0.2812 1.0
C C6 4 0.2154 0.0277 0.8579 1.0
C C7 4 0.2739 0.1938 0.7758 1.0
C C8 4 0.3257 0.1000 0.7842 1.0
C C9 4 0.3786 0.2363 0.2098 1.0
C C10 4 0.4118 0.6491 0.8431 1.0
C C11 4 0.4629 0.7445 0.8510 1.0
C C12 4 0.4895 0.0782 0.7219 1.0
N N13 4 0.2430 0.6254 0.9092 1.0
O O14 4 0.1271 0.2323 0.8333 1.0
O O15 4 0.1691 0.6871 0.9880 1.0
O O16 4 0.1829 0.5452 0.8843 1.0
O O17 4 0.2569 0.5545 0.3739 1.0
O O18 4 0.2979 0.1505 0.2228 1.0
]
|
[0.195,0.248,0.139,0.328,0.195,0.482,0.6,0.348,0.478,0.507,0.414,0.451,0.268,0.421,0.432,0.456,0.671,0.412,0.732,0.193,1.0,0.698,0.393,0.251,0.165,0.13,0.114,0.107,0.101,0.096,0.091,0.088,0.083,0.077,0.077,0.075,0.071,0.07,0.063,0.058]
|
COD
|
2220592
|
C8H9N5
|
data_[H36C32N20]
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 [7.2519]
_cell_length_b [12.8616]
_cell_length_c [9.7445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8N5]
_chemical_formula_sum '[H36 C32 N20]'
_cell_volume [889.2912]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0003 0.5317 0.7840 1.0
H H1 4 0.0250 0.7315 0.2805 1.0
H H2 4 0.0322 0.0756 0.3616 1.0
H H3 4 0.1490 0.7199 0.0321 1.0
H H4 4 0.1647 0.5207 0.1598 1.0
H H5 4 0.2940 0.6150 0.6550 1.0
H H6 4 0.3326 0.0741 0.0798 1.0
H H7 4 0.3769 0.2235 0.2359 1.0
H H8 4 0.4755 0.0815 0.5904 1.0
C C9 4 0.0572 0.5333 0.2007 1.0
C C10 4 0.0834 0.6885 0.3556 1.0
C C11 4 0.1530 0.7130 0.4915 1.0
C C12 4 0.2097 0.5449 0.4590 1.0
C C13 4 0.2312 0.6237 0.5577 1.0
C C14 4 0.2777 0.0588 0.9817 1.0
C C15 4 0.3431 0.2245 0.9246 1.0
C C16 4 0.4386 0.1341 0.5197 1.0
N N17 4 0.1167 0.5868 0.3336 1.0
N N18 4 0.2729 0.1269 0.8853 1.0
N N19 4 0.3757 0.2287 0.5490 1.0
N N20 4 0.3835 0.2108 0.3286 1.0
N N21 4 0.4473 0.1187 0.3879 1.0
]
|
[0.207,0.153,0.204,0.317,0.319,0.324,0.321,0.128,0.237,0.273,0.319,0.573,0.244,0.377,0.52,0.218,0.548,0.644,0.207,0.221,1.0,0.516,0.357,0.296,0.232,0.223,0.219,0.205,0.205,0.205,0.205,0.203,0.192,0.162,0.16,0.151,0.141,0.129,0.117,0.117]
|
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