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
|
2016268
|
BaF6Ir
|
data_[Ba3Ir3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ir 2.2000 1.3500 0.7650
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.3965]
_cell_length_b [7.3965]
_cell_length_c [7.2826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BaIrF6]
_chemical_formula_sum '[Ba3 Ir3 F18]'
_cell_volume [345.0401]
_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
[
Ba Ba0 3 0.0000 0.0000 0.5000 1.0
Ir Ir1 3 0.0000 0.0000 0.0000 1.0
F F2 18 0.0729 0.2325 0.1640 1.0
]
|
[0.829,0.496,0.435,0.73,0.704,0.936,0.941,0.638,0.496,0.339,0.941,0.789,0.638,0.829,0.789,0.743,0.765,-100,-100,-100,1.0,0.791,0.645,0.619,0.54,0.506,0.492,0.417,0.061,0.054,0.04,0.039,0.032,0.031,0.027,0.02,0.014,-100,-100,-100]
|
COD
|
4119776
|
C2N2Zn
|
data_[Zn8C16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.2642]
_cell_length_b [11.2642]
_cell_length_c [11.2642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zn(CN)2]
_chemical_formula_sum '[Zn8 C16 N16]'
_cell_volume [1429.2303]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0000 0.0000 0.5000 1.0
C C1 32 0.0974 0.0974 0.5974 0.5
N N2 32 0.0974 0.0974 0.5974 0.5
]
|
[-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
|
2233642
|
C20H16Mo
|
data_[Mo2H32C40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4452]
_cell_length_b [8.0716]
_cell_length_c [11.4491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mo(H4C5)4]
_chemical_formula_sum '[Mo2 H32 C40]'
_cell_volume [707.4729]
_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
[
Mo Mo0 4 0.3404 0.5133 0.4746 0.5
H H1 4 0.0370 0.5910 0.2440 1.0
H H2 4 0.0700 0.2180 0.9520 1.0
H H3 4 0.1040 0.7110 0.9100 1.0
H H4 4 0.1400 0.0240 0.1190 1.0
H H5 4 0.2600 0.0210 0.7020 1.0
H H6 4 0.2940 0.1630 0.4140 1.0
H H7 4 0.3910 0.6370 0.0320 1.0
H H8 4 0.4210 0.5440 0.7420 1.0
C C9 4 0.1513 0.6252 0.2895 1.0
C C10 4 0.1877 0.1938 0.0046 1.0
C C11 4 0.1896 0.7429 0.3901 1.0
C C12 4 0.2266 0.0780 0.1064 1.0
C C13 4 0.2830 0.5582 0.2637 1.0
C C14 4 0.3210 0.2358 0.4817 1.0
C C15 4 0.3599 0.7099 0.9647 1.0
C C16 4 0.3972 0.0343 0.1827 1.0
C C17 4 0.4608 0.6064 0.3362 1.0
C C18 4 0.4995 0.2253 0.0602 1.0
]
|
[0.179,0.616,0.154,0.19,0.501,0.154,0.499,0.537,0.688,0.644,0.461,0.648,0.384,0.604,0.505,0.312,0.566,0.259,0.533,0.311,1.0,0.697,0.671,0.669,0.593,0.579,0.565,0.565,0.504,0.493,0.485,0.483,0.475,0.468,0.459,0.454,0.409,0.404,0.401,0.397]
|
COD
|
2016665
|
CuO12P2Rb2V2
|
data_[Rb4V4Cu2P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
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 [4.9292]
_cell_length_b [11.4710]
_cell_length_c [9.4810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2V2Cu(PO6)2]
_chemical_formula_sum '[Rb4 V4 Cu2 P4 O24]'
_cell_volume [535.0628]
_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 4 0.4427 0.1380 0.6058 1.0
V V1 4 0.0551 0.6126 0.2501 1.0
Cu Cu2 2 0.5000 0.0000 0.0000 1.0
P P3 4 0.0075 0.6387 0.5846 1.0
O O4 4 0.0735 0.2359 0.8171 1.0
O O5 4 0.0766 0.1714 0.0694 1.0
O O6 4 0.0963 0.0278 0.3666 1.0
O O7 4 0.1658 0.0293 0.8794 1.0
O O8 4 0.3098 0.6118 0.6054 1.0
O O9 4 0.3710 0.6262 0.2144 1.0
]
|
[0.334,0.406,0.395,0.693,0.903,0.709,0.737,0.585,0.422,0.265,0.604,0.294,0.443,0.374,0.844,0.28,0.492,0.544,0.65,0.937,1.0,0.922,0.778,0.643,0.635,0.58,0.544,0.53,0.486,0.454,0.411,0.41,0.403,0.397,0.389,0.388,0.343,0.334,0.289,0.274]
|
COD
|
2018052
|
C20H14N4O4
|
data_[H28C40N8O8]
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 [6.5670]
_cell_length_b [5.0227]
_cell_length_c [26.7230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C10(NO)2]
_chemical_formula_sum '[H28 C40 N8 O8]'
_cell_volume [860.3463]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0142 0.2217 1.0
H H1 4 0.1574 0.1070 0.9985 1.0
H H2 4 0.1645 0.6065 0.0767 1.0
H H3 4 0.1915 0.1944 0.3206 1.0
H H4 4 0.3038 0.6164 0.8900 1.0
H H5 4 0.3942 0.5800 0.6195 1.0
H H6 4 0.4206 0.1372 0.5446 1.0
C C7 4 0.0372 0.1170 0.3764 1.0
C C8 4 0.0603 0.5693 0.6927 1.0
C C9 4 0.0740 0.2408 0.3328 1.0
C C10 4 0.1386 0.6873 0.1060 1.0
C C11 4 0.1888 0.5752 0.9036 1.0
C C12 4 0.2331 0.5058 0.6742 1.0
C C13 4 0.2753 0.6254 0.6312 1.0
C C14 4 0.2953 0.0634 0.9989 1.0
C C15 4 0.3384 0.6540 0.4712 1.0
C C16 4 0.4533 0.2157 0.0268 1.0
N N17 4 0.1711 0.6881 0.9447 1.0
N N18 4 0.3757 0.2008 0.2003 1.0
O O19 4 0.3319 0.1873 0.7370 1.0
O O20 4 0.4695 0.7471 0.8162 1.0
]
|
[0.248,0.26,0.276,0.293,0.245,0.251,0.533,0.404,0.63,0.227,0.302,0.315,0.563,0.341,0.692,0.543,0.51,0.458,0.484,0.426,1.0,0.593,0.549,0.376,0.325,0.211,0.17,0.147,0.133,0.128,0.127,0.127,0.12,0.12,0.11,0.094,0.079,0.074,0.071,0.07]
|
COD
|
1546701
|
C16H22O4
|
data_[H44C32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7670]
_cell_length_b [6.8170]
_cell_length_c [16.1996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9477]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11(C4O)2]
_chemical_formula_sum '[H44 C32 O8]'
_cell_volume [722.0085]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0390 0.6978 0.8760 1.0
H H1 4 0.1159 0.1661 0.7993 1.0
H H2 4 0.1484 0.6776 0.6218 1.0
H H3 4 0.1795 0.5564 0.9424 1.0
H H4 4 0.2817 0.7187 0.7987 1.0
H H5 4 0.3352 0.1343 0.2491 1.0
H H6 4 0.3499 0.5076 0.5512 1.0
H H7 4 0.3861 0.7257 0.3941 1.0
H H8 4 0.4109 0.0510 0.6615 1.0
H H9 4 0.4661 0.5338 0.0800 1.0
H H10 4 0.4680 0.2220 0.8169 1.0
C C11 4 0.0883 0.6063 0.5728 1.0
C C12 4 0.1221 0.1017 0.9581 1.0
C C13 4 0.1395 0.5937 0.8826 1.0
C C14 4 0.1855 0.2282 0.3367 1.0
C C15 4 0.2083 0.5044 0.5305 1.0
C C16 4 0.3236 0.6680 0.8565 1.0
C C17 4 0.3735 0.1685 0.3093 1.0
C C18 4 0.4776 0.5052 0.8610 1.0
O O19 4 0.0496 0.0718 0.3322 1.0
O O20 4 0.2578 0.1976 0.9213 1.0
]
|
[0.22,0.238,0.252,0.348,0.207,0.169,0.192,0.489,0.512,0.41,0.423,0.357,0.603,0.472,0.338,0.15,0.537,0.209,0.599,0.465,1.0,0.844,0.4,0.349,0.333,0.315,0.213,0.171,0.137,0.136,0.132,0.128,0.122,0.121,0.121,0.118,0.107,0.106,0.104,0.103]
|
COD
|
2019640
|
Ge2NaO6Sc
|
data_[Na4Sc4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1705]
_cell_length_b [9.1545]
_cell_length_c [5.5715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaSc(GeO3)2]
_chemical_formula_sum '[Na4 Sc4 Ge8 O24]'
_cell_volume [495.2581]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3034 0.2500 1.0
Sc Sc1 4 0.0000 0.0987 0.7500 1.0
Ge Ge2 8 0.2101 0.4085 0.7598 1.0
O O3 8 0.1106 0.0798 0.1369 1.0
O O4 8 0.1405 0.4901 0.9810 1.0
O O5 8 0.1411 0.2372 0.6896 1.0
]
|
[0.297,0.423,0.612,0.976,0.761,0.785,0.561,0.558,0.894,0.623,0.722,0.928,0.674,0.898,0.82,0.325,0.924,0.837,0.532,0.924,1.0,0.63,0.629,0.595,0.589,0.459,0.438,0.435,0.426,0.402,0.368,0.363,0.352,0.331,0.329,0.266,0.262,0.259,0.256,0.25]
|
COD
|
2221444
|
Fe2Na4O12P3
|
data_[Na24Fe12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.9543]
_cell_length_b [8.9543]
_cell_length_c [21.2800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Na4Fe2(PO4)3]
_chemical_formula_sum '[Na24 Fe12 P18 O72]'
_cell_volume [1477.6294]
_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 0.0000 0.3612 0.2500 1.0
Na Na1 6 0.0000 0.0000 0.0000 1.0
Fe Fe2 12 0.0000 0.0000 0.1493 1.0
P P3 18 0.0000 0.2994 0.7500 1.0
O O4 36 0.0116 0.2066 0.6913 1.0
O O5 36 0.0152 0.1869 0.4162 1.0
]
|
[0.411,0.875,0.91,0.775,0.875,0.604,0.534,0.791,0.505,0.579,0.342,0.756,0.534,0.753,0.791,0.988,0.981,0.604,0.261,0.867,1.0,0.895,0.764,0.341,0.227,0.212,0.188,0.183,0.162,0.14,0.112,0.092,0.09,0.074,0.055,0.034,0.033,0.031,0.022,0.011]
|
COD
|
2022124
|
C7H6ClNO2
|
data_[H24C28N4Cl4O8]
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 [11.7850]
_cell_length_b [4.4690]
_cell_length_c [15.0040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7NClO2]
_chemical_formula_sum '[H24 C28 N4 Cl4 O8]'
_cell_volume [729.8709]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0908 0.0056 0.6668 1.0
H H1 4 0.1138 0.1431 0.5764 1.0
H H2 4 0.1725 0.2267 0.3243 1.0
H H3 4 0.2590 0.5448 0.6001 1.0
H H4 4 0.4188 0.6637 0.2047 1.0
H H5 4 0.4566 0.6499 0.3704 1.0
C C6 4 0.0969 0.1944 0.6343 1.0
C C7 4 0.1997 0.1197 0.2014 1.0
C C8 4 0.2219 0.1134 0.2994 1.0
C C9 4 0.2738 0.5488 0.6669 1.0
C C10 4 0.3175 0.5613 0.8599 1.0
C C11 4 0.3691 0.7227 0.7293 1.0
C C12 4 0.3920 0.7314 0.8273 1.0
N N13 4 0.3404 0.5642 0.9631 1.0
Cl Cl14 4 0.0466 0.6041 0.4014 1.0
O O15 4 0.2844 0.1135 0.4932 1.0
O O16 4 0.4147 0.7455 0.0147 1.0
]
|
[0.363,0.259,0.692,0.458,0.699,0.47,0.538,0.71,0.637,0.708,0.761,0.492,0.49,0.525,0.196,0.49,0.956,0.671,0.784,0.566,1.0,0.66,0.592,0.433,0.422,0.401,0.374,0.333,0.317,0.312,0.296,0.262,0.238,0.235,0.22,0.219,0.204,0.199,0.199,0.198]
|
COD
|
2221784
|
C5HAg2O4
|
data_[Ag8H4C20O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3280]
_cell_length_b [6.3170]
_cell_length_c [10.9450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag2HC5O4]
_chemical_formula_sum '[Ag8 H4 C20 O16]'
_cell_volume [574.1280]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0997 0.0523 0.2035 1.0
Ag Ag1 4 0.1556 0.6647 0.0519 1.0
H H2 4 0.3952 0.2281 0.6164 1.0
C C3 4 0.1874 0.1727 0.9386 1.0
C C4 4 0.3167 0.6850 0.2996 1.0
C C5 4 0.3498 0.0818 0.9710 1.0
C C6 4 0.4135 0.5821 0.4012 1.0
C C7 4 0.4363 0.1642 0.0701 1.0
O O8 4 0.1054 0.2412 0.5218 1.0
O O9 4 0.1422 0.1563 0.8300 1.0
O O10 4 0.2066 0.6892 0.8346 1.0
O O11 4 0.3520 0.6473 0.1913 1.0
]
|
[0.344,0.649,0.65,0.305,0.477,0.513,0.388,0.762,0.364,0.65,0.764,0.41,0.581,0.351,0.512,0.575,0.442,0.62,0.742,0.412,1.0,0.969,0.697,0.689,0.65,0.606,0.574,0.574,0.566,0.56,0.525,0.501,0.488,0.483,0.467,0.454,0.428,0.419,0.411,0.397]
|
COD
|
2243029
|
C10H10Br2O6
|
data_[H10C10Br2O6]
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 [P-1]
_cell_length_a [4.2823]
_cell_length_b [6.2607]
_cell_length_c [11.5497]
_cell_angle_alpha [96.7010]
_cell_angle_beta [93.9300]
_cell_angle_gamma [90.5750]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C5BrO3]
_chemical_formula_sum '[H10 C10 Br2 O6]'
_cell_volume [306.7604]
_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 0.0130 0.3520 0.8205 1.0
H H1 2 0.1901 0.7709 0.4413 1.0
H H2 2 0.1948 0.8430 0.9471 1.0
H H3 2 0.2050 0.3200 0.0136 1.0
H H4 2 0.2432 0.9432 0.0783 1.0
C C5 2 0.0872 0.9028 0.0143 1.0
C C6 2 0.2772 0.5055 0.2564 1.0
C C7 2 0.3155 0.6610 0.4647 1.0
C C8 2 0.3954 0.4952 0.3813 1.0
C C9 2 0.4170 0.6668 0.5809 1.0
Br Br10 2 0.2884 0.9078 0.6798 1.0
O O11 2 0.0424 0.6349 0.2482 1.0
O O12 2 0.1223 0.2556 0.9535 1.0
O O13 2 0.3876 0.4068 0.1733 1.0
]
|
[0.434,0.448,0.345,0.33,0.291,0.32,0.252,0.527,0.393,0.587,0.463,0.341,0.506,0.259,0.307,0.576,0.288,0.575,0.689,0.629,1.0,0.851,0.826,0.655,0.643,0.589,0.571,0.569,0.563,0.547,0.536,0.522,0.449,0.446,0.431,0.428,0.404,0.396,0.387,0.386]
|
COD
|
2312434
|
C16H14O4
|
data_[H56C64O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.9629]
_cell_length_b [29.6773]
_cell_length_c [7.1094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7(C4O)2]
_chemical_formula_sum '[H56 C64 O16]'
_cell_volume [1258.0991]
_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 0.0129 0.0817 0.6326 1.0
H H1 8 0.0342 0.7273 0.8660 1.0
H H2 8 0.0789 0.1273 0.1193 1.0
H H3 8 0.1058 0.7178 0.0792 1.0
H H4 8 0.1566 0.0091 0.6291 1.0
H H5 8 0.2200 0.0544 0.1271 1.0
H H6 8 0.2267 0.2053 0.9112 1.0
C C7 8 0.0079 0.6033 0.4303 1.0
C C8 8 0.0459 0.5234 0.5007 1.0
C C9 8 0.0766 0.0597 0.0734 1.0
C C10 8 0.1156 0.7068 0.9495 1.0
C C11 8 0.1569 0.0763 0.5802 1.0
C C12 8 0.1944 0.1590 0.5004 1.0
C C13 8 0.2190 0.6120 0.5061 1.0
C C14 8 0.2430 0.0330 0.5775 1.0
O O15 8 0.0170 0.6621 0.9379 1.0
O O16 8 0.1987 0.6908 0.4434 1.0
]
|
[0.333,0.226,0.266,0.467,0.238,0.368,0.363,0.603,0.774,0.492,0.296,0.461,0.46,0.862,0.583,0.97,0.709,0.713,0.712,0.532,1.0,0.143,0.118,0.112,0.1,0.099,0.098,0.091,0.081,0.075,0.074,0.059,0.057,0.054,0.052,0.052,0.049,0.045,0.044,0.04]
|
COD
|
2108014
|
HO4RbS
|
data_[Rb8H8S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3602]
_cell_length_b [4.6156]
_cell_length_c [14.8045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbHSO4]
_chemical_formula_sum '[Rb8 H8 S8 O32]'
_cell_volume [842.9455]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1235 0.6405 0.4155 1.0
Rb Rb1 4 0.3753 0.2021 0.3362 1.0
H H2 4 0.1300 0.1907 0.6088 1.0
H H3 4 0.3781 0.6915 0.1411 1.0
S S4 4 0.1246 0.7162 0.1735 1.0
S S5 4 0.3720 0.2391 0.5790 1.0
O O6 4 0.0315 0.6173 0.1768 1.0
O O7 4 0.1052 0.5106 0.6204 1.0
O O8 4 0.1403 0.5155 0.0980 1.0
O O9 4 0.2228 0.7012 0.2736 1.0
O O10 4 0.2849 0.1185 0.4830 1.0
O O11 4 0.3366 0.0209 0.1177 1.0
O O12 4 0.4098 0.0040 0.6674 1.0
O O13 4 0.4671 0.1922 0.0735 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
|
2207430
|
C18H18O4
|
data_[H36C36O8]
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 [7.9880]
_cell_length_b [6.6635]
_cell_length_c [14.2600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9O2]
_chemical_formula_sum '[H36 C36 O8]'
_cell_volume [754.3692]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0533 0.0645 0.9139 1.0
H H1 4 0.0719 0.2117 0.5830 1.0
H H2 4 0.1047 0.6511 0.5440 1.0
H H3 4 0.1185 0.1259 0.4863 1.0
H H4 4 0.1951 0.7443 0.3449 1.0
H H5 4 0.1956 0.2464 0.2623 1.0
H H6 4 0.2782 0.5437 0.1097 1.0
H H7 4 0.4202 0.5690 0.4182 1.0
H H8 4 0.4930 0.2203 0.3204 1.0
C C9 4 0.0072 0.0962 0.9722 1.0
C C10 4 0.1162 0.2463 0.5244 1.0
C C11 4 0.1753 0.1180 0.2840 1.0
C C12 4 0.3002 0.6946 0.8551 1.0
C C13 4 0.3199 0.0032 0.3263 1.0
C C14 4 0.3842 0.0156 0.6176 1.0
C C15 4 0.4068 0.2105 0.5870 1.0
C C16 4 0.4347 0.7003 0.3985 1.0
C C17 4 0.4785 0.0890 0.3401 1.0
O O18 4 0.0309 0.0594 0.2750 1.0
O O19 4 0.2826 0.1720 0.0435 1.0
]
|
[0.317,0.255,0.353,0.21,0.246,0.319,0.543,0.196,0.524,0.551,0.299,0.552,0.53,0.376,0.417,0.193,0.683,0.266,0.451,0.656,1.0,0.239,0.114,0.111,0.102,0.102,0.091,0.085,0.079,0.077,0.076,0.067,0.064,0.063,0.062,0.05,0.047,0.047,0.044,0.039]
|
COD
|
4314864
|
KO3Pd2
|
data_[K6Pd12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0730]
_cell_length_b [6.0730]
_cell_length_c [18.7770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KPd2O3]
_chemical_formula_sum '[K6 Pd12 O18]'
_cell_volume [599.7405]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.1686 1.0
Pd Pd1 9 0.0000 0.5000 0.0000 1.0
Pd Pd2 3 0.0000 0.0000 0.0000 1.0
O O3 18 0.0117 0.5058 0.3834 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
|
2225369
|
C6H7IN2
|
data_[H28C24I4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9300]
_cell_length_b [7.0256]
_cell_length_c [14.4990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H7C6IN2]
_chemical_formula_sum '[H28 C24 I4 N8]'
_cell_volume [807.7829]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0868 0.6932 0.4639 0.5
H H1 8 0.0953 0.6215 0.5239 0.5
H H2 8 0.1004 0.7022 0.2145 0.5
H H3 8 0.1020 0.6782 0.5714 0.5
H H4 8 0.2065 0.6225 0.1812 0.5
H H5 8 0.2299 0.1703 0.6612 0.5
H H6 4 0.1587 0.2500 0.8715 1.0
C C7 4 0.0776 0.7500 0.0763 1.0
C C8 4 0.0795 0.7500 0.9216 1.0
C C9 4 0.0963 0.2500 0.9259 1.0
C C10 4 0.1349 0.7500 0.5180 1.0
C C11 4 0.1722 0.7500 0.1665 1.0
C C12 4 0.1751 0.2500 0.0101 1.0
I I13 4 0.2212 0.7500 0.7986 1.0
N N14 4 0.0862 0.2500 0.0899 1.0
N N15 4 0.1686 0.7500 0.9980 1.0
]
|
[0.249,0.508,0.281,0.141,0.278,0.392,0.307,0.316,0.313,0.379,0.438,0.399,0.383,0.404,0.509,0.537,0.455,0.512,0.308,0.239,1.0,0.253,0.25,0.249,0.248,0.195,0.19,0.168,0.158,0.15,0.13,0.127,0.11,0.095,0.089,0.083,0.083,0.081,0.077,0.076]
|
COD
|
1542529
|
C8H4BrNO2
|
data_[H16C32Br4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8320]
_cell_length_b [13.0720]
_cell_length_c [15.0040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C8BrNO2]
_chemical_formula_sum '[H16 C32 Br4 N4 O8]'
_cell_volume [751.1583]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2105 0.6686 0.2703 1.0
H H1 4 0.3045 0.0303 0.4339 1.0
H H2 4 0.4470 0.1140 0.9993 1.0
H H3 4 0.4629 0.5224 0.2067 1.0
C C4 4 0.1872 0.6353 0.6853 1.0
C C5 4 0.2953 0.5674 0.6052 1.0
C C6 4 0.3144 0.6720 0.2137 1.0
C C7 4 0.3267 0.7365 0.6663 1.0
C C8 4 0.3912 0.1823 0.4563 1.0
C C9 4 0.3985 0.0905 0.4085 1.0
C C10 4 0.4604 0.5855 0.1752 1.0
C C11 4 0.4733 0.7315 0.5823 1.0
Br Br12 4 0.2144 0.1854 0.5723 1.0
N N13 4 0.4553 0.6310 0.5481 1.0
O O14 4 0.0200 0.6053 0.7458 1.0
O O15 4 0.2403 0.0234 0.0976 1.0
]
|
[0.294,0.304,0.309,0.399,0.363,0.479,0.236,0.395,0.286,0.405,0.274,0.539,0.559,0.607,0.611,0.588,0.365,0.15,0.607,0.525,1.0,0.815,0.678,0.612,0.576,0.454,0.446,0.388,0.383,0.367,0.33,0.326,0.312,0.306,0.304,0.298,0.297,0.266,0.26,0.257]
|
COD
|
4320495
|
data_[Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.5320]
_cell_length_b [3.5320]
_cell_length_c [3.5320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ni]
_chemical_formula_sum '[Ni4]'
_cell_volume [44.0599]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.0000 0.0000 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
|
COD
|
2104130
|
F3H12MoN3O3
|
data_[Mo3.84H47.84N11.84O11.76F11.76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
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 [Fm-3m]
_cell_length_a [9.1295]
_cell_length_b [9.1295]
_cell_length_c [9.1295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mo3.84H47.84N11.84O11.76F11.76]
_chemical_formula_sum '[Mo3.84 H47.84 N11.84 O11.76 F11.76]'
_cell_volume [760.9235]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 32 0.0199 0.0199 0.0199 0.12
H H1 32 0.0362 0.0362 0.4638 0.12
H H2 32 0.1990 0.1990 0.1990 1.0
H H3 24 0.0000 0.0000 0.3956 0.5
N N4 32 0.0163 0.0163 0.4837 0.12
N N5 8 0.2500 0.2500 0.2500 1.0
F F6 96 0.0000 0.0618 0.1983 0.08
O O7 96 0.0000 0.0618 0.1983 0.08
F F8 24 0.0000 0.0000 0.2003 0.17
O O9 24 0.0000 0.0000 0.2003 0.17
]
|
[0.795,0.187,0.438,0.378,0.943,0.898,0.634,0.756,0.795,0.48,0.898,0.756,0.823,0.578,0.971,0.578,0.378,-100,-100,-100,1.0,0.664,0.624,0.588,0.286,0.254,0.231,0.164,0.127,0.127,0.106,0.083,0.072,0.048,0.041,0.036,0.001,-100,-100,-100]
|
COD
|
2226304
|
C3H7NaO3
|
data_[Na4H28C12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1117]
_cell_length_b [6.1559]
_cell_length_c [9.4882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH7(CO)3]
_chemical_formula_sum '[Na4 H28 C12 O12]'
_cell_volume [466.4304]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0865 0.7341 0.5343 1.0
H H1 4 0.0090 0.0290 0.7270 1.0
H H2 4 0.1843 0.1381 0.2108 1.0
H H3 4 0.2480 0.6480 0.2920 1.0
H H4 4 0.2830 0.2379 0.5089 1.0
H H5 4 0.3715 0.1597 0.8864 1.0
H H6 4 0.3792 0.6287 0.9262 1.0
H H7 4 0.4485 0.5189 0.7951 1.0
C C8 4 0.2107 0.0882 0.3125 1.0
C C9 4 0.2641 0.2157 0.9075 1.0
C C10 4 0.3481 0.5829 0.8250 1.0
O O11 4 0.0620 0.5044 0.8506 1.0
O O12 4 0.1447 0.0467 0.8881 1.0
O O13 4 0.2954 0.7316 0.2382 1.0
]
|
[0.391,0.42,0.748,0.538,0.497,0.563,0.504,0.666,0.388,0.5,0.681,0.616,0.682,0.263,0.565,0.363,0.845,0.266,0.507,0.861,1.0,0.989,0.82,0.774,0.707,0.693,0.648,0.58,0.526,0.516,0.497,0.428,0.417,0.413,0.398,0.352,0.347,0.332,0.323,0.323]
|
COD
|
2102789
|
Cl2H8MgO4
|
data_[Mg2Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2162]
_cell_length_b [11.0230]
_cell_length_c [7.2951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Mg(ClO2)2]
_chemical_formula_sum '[Mg2 Cl4 O8]'
_cell_volume [339.0378]
_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 4 0.0000 0.5000 0.0000 0.5
Cl Cl1 8 0.0000 0.3492 0.7201 0.5
O O2 8 0.0000 0.3568 0.1919 0.5
O O3 4 0.0000 0.0000 0.0000 1.0
]
|
[0.512,0.816,0.7,0.456,0.555,0.762,0.454,0.359,0.781,0.811,0.386,0.271,0.555,0.938,0.361,0.385,0.815,0.901,0.554,0.755,1.0,0.788,0.745,0.489,0.373,0.255,0.233,0.231,0.186,0.182,0.105,0.104,0.084,0.078,0.077,0.069,0.067,0.066,0.053,0.052]
|
COD
|
2240885
|
H10MgO10P2
|
data_[Mg1P2H10O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [P-1]
_cell_length_a [5.1486]
_cell_length_b [6.5950]
_cell_length_c [7.0960]
_cell_angle_alpha [112.3100]
_cell_angle_beta [98.5500]
_cell_angle_gamma [98.2800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgP2(HO)10]
_chemical_formula_sum '[Mg1 P2 H10 O10]'
_cell_volume [215.0751]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.5000 1.0
P P1 2 0.0564 0.6696 0.0078 1.0
H H2 2 0.2200 0.3230 0.4220 1.0
H H3 2 0.2290 0.4100 0.6050 1.0
H H4 2 0.3260 0.8950 0.7560 1.0
H H5 2 0.3450 0.3030 0.0860 1.0
H H6 2 0.4910 0.0270 0.6990 1.0
O O7 2 0.1302 0.8332 0.2329 1.0
O O8 2 0.2044 0.3005 0.1200 1.0
O O9 2 0.2204 0.2973 0.5191 1.0
O O10 2 0.2710 0.6732 0.8842 1.0
O O11 2 0.3263 0.9689 0.6850 1.0
]
|
[0.438,0.329,0.198,0.263,0.35,0.594,0.68,0.534,0.41,0.269,0.551,0.875,0.29,0.397,0.613,0.82,0.943,0.546,0.504,0.684,1.0,0.89,0.868,0.861,0.708,0.696,0.669,0.597,0.582,0.57,0.516,0.516,0.512,0.496,0.472,0.46,0.447,0.445,0.436,0.419]
|
COD
|
2240592
|
BaCl2O8
|
data_[Ba8Cl16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.2857]
_cell_length_b [11.6880]
_cell_length_c [14.3040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ba(ClO4)2]
_chemical_formula_sum '[Ba8 Cl16 O64]'
_cell_volume [1218.0609]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0000 0.5000 1.0
Cl Cl1 16 0.0000 0.1963 0.0000 1.0
O O2 32 0.0325 0.2283 0.5779 1.0
O O3 32 0.0943 0.1266 0.2338 1.0
]
|
[0.731,0.535,0.567,0.739,0.731,0.982,0.637,0.982,0.39,0.952,0.739,0.63,0.535,0.825,-100,-100,-100,-100,-100,-100,1.0,0.681,0.374,0.315,0.252,0.207,0.143,0.073,0.068,0.057,0.045,0.019,0.014,0.006,-100,-100,-100,-100,-100,-100]
|
COD
|
2233647
|
C12H11ClN4O2Pd
|
data_[H44Pd4C48N16Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
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/m]
_cell_length_a [14.0865]
_cell_length_b [12.1439]
_cell_length_c [8.2723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H11PdC12N4ClO2]
_chemical_formula_sum '[H44 Pd4 C48 N16 Cl4 O8]'
_cell_volume [1288.2297]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0452 0.1013 0.3524 1.0
H H1 8 0.1006 0.4219 0.9424 1.0
H H2 8 0.1051 0.0926 0.9152 1.0
H H3 8 0.1730 0.2539 0.0599 1.0
H H4 8 0.1831 0.2191 0.5946 1.0
Pd Pd5 4 0.0932 0.5000 0.4145 1.0
H H6 4 0.2390 0.0000 0.2750 1.0
C C7 8 0.0139 0.1668 0.2904 1.0
C C8 8 0.0562 0.2684 0.3576 1.0
C C9 8 0.0700 0.3564 0.8799 1.0
C C10 8 0.0738 0.1612 0.8672 1.0
C C11 8 0.1134 0.2558 0.9498 1.0
C C12 8 0.1470 0.2806 0.5255 1.0
N N13 8 0.0142 0.3633 0.2741 1.0
N N14 8 0.1746 0.3793 0.5732 1.0
Cl Cl15 4 0.2381 0.0000 0.7296 1.0
O O16 8 0.2429 0.0995 0.2749 1.0
]
|
[0.65,0.548,0.552,0.293,0.326,0.111,0.146,0.312,0.464,0.985,0.155,0.953,0.394,0.734,0.92,0.377,0.812,0.76,0.841,0.598,1.0,0.188,0.159,0.155,0.148,0.146,0.125,0.124,0.116,0.116,0.112,0.109,0.106,0.103,0.098,0.097,0.097,0.093,0.091,0.091]
|
COD
|
4320485
|
NNi3
|
data_[Ni6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [4.6224]
_cell_length_b [4.6224]
_cell_length_c [4.3059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Ni3N]
_chemical_formula_sum '[Ni6 N2]'
_cell_volume [79.6768]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 6 0.0000 0.3279 0.0000 1.0
N N1 2 0.0000 0.0000 0.2500 0.029
N N2 2 0.3333 0.6667 0.2500 0.971
]
|
[-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
|
2210611
|
C7H5F2NO2
|
data_[H20C28N4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9266]
_cell_length_b [15.3580]
_cell_length_c [7.0430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7N(OF)2]
_chemical_formula_sum '[H20 C28 N4 O8 F8]'
_cell_volume [695.6694]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0308 0.0954 0.5874 1.0
H H1 4 0.0870 0.2437 0.6116 1.0
H H2 4 0.1792 0.0334 0.0172 1.0
H H3 4 0.4165 0.1359 0.3881 1.0
H H4 4 0.4383 0.5822 0.5546 1.0
C C5 4 0.0484 0.7226 0.9326 1.0
C C6 4 0.0808 0.6338 0.9478 1.0
C C7 4 0.1563 0.6242 0.4538 1.0
C C8 4 0.2113 0.7187 0.4810 1.0
C C9 4 0.2800 0.6037 0.0156 1.0
C C10 4 0.4090 0.7456 0.0466 1.0
C C11 4 0.4486 0.6576 0.0663 1.0
N N12 4 0.3106 0.5671 0.5116 1.0
O O13 4 0.0275 0.1014 0.1163 1.0
O O14 4 0.2702 0.0206 0.9650 1.0
F F15 4 0.3135 0.5170 0.0361 1.0
F F16 4 0.4236 0.2011 0.9047 1.0
]
|
[0.213,0.405,0.515,0.252,0.334,0.31,0.368,0.634,0.707,0.473,0.754,0.663,0.468,0.824,0.827,0.767,0.503,0.258,0.542,0.395,1.0,0.32,0.278,0.225,0.202,0.19,0.179,0.138,0.118,0.1,0.097,0.084,0.082,0.076,0.062,0.062,0.061,0.05,0.044,0.042]
|
COD
|
1560969
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7642]
_cell_length_b [8.9935]
_cell_length_c [13.0370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1027.5793]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2770 0.1898 0.4993 1.0
P P1 4 0.0035 0.0014 0.6746 1.0
P P2 4 0.2303 0.5510 0.6640 1.0
P P3 4 0.2406 0.5487 0.3355 1.0
P P4 4 0.3138 0.7464 0.0002 1.0
P P5 4 0.4953 0.5034 0.7954 1.0
O O6 4 0.0786 0.1212 0.6174 1.0
O O7 4 0.0831 0.1172 0.3787 1.0
O O8 4 0.1013 0.5810 0.7413 1.0
O O9 4 0.1242 0.5818 0.2491 1.0
O O10 4 0.2108 0.6859 0.5919 1.0
O O11 4 0.2192 0.6895 0.4025 1.0
O O12 4 0.2240 0.0934 0.8877 1.0
O O13 4 0.2282 0.0940 0.1147 1.0
O O14 4 0.2892 0.5834 0.0008 1.0
O O15 4 0.3795 0.5921 0.7219 1.0
O O16 4 0.3996 0.5770 0.2875 1.0
O O17 4 0.4126 0.1153 0.3490 1.0
O O18 4 0.4159 0.1177 0.6517 1.0
O O19 4 0.4665 0.6862 0.5030 1.0
]
|
[0.267,0.341,0.339,0.565,0.272,0.518,0.271,0.564,0.664,0.518,0.648,0.476,0.667,0.883,0.474,0.258,0.671,0.672,0.467,0.467,1.0,0.474,0.453,0.444,0.429,0.389,0.375,0.308,0.278,0.267,0.261,0.252,0.251,0.247,0.239,0.232,0.223,0.221,0.218,0.217]
|
COD
|
2019606
|
C6H2MnO4S
|
data_[Mn4H8C24S4O16]
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
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 [4.6080]
_cell_length_b [26.4000]
_cell_length_c [6.1230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH2C6SO4]
_chemical_formula_sum '[Mn4 H8 C24 S4 O16]'
_cell_volume [704.1023]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.2771 0.7500 1.0
H H1 8 0.2045 0.0758 0.4833 1.0
C C2 8 0.0688 0.1306 0.6597 1.0
C C3 8 0.1172 0.0831 0.5969 1.0
C C4 8 0.1363 0.1749 0.5338 1.0
S S5 4 0.0000 0.0378 0.7500 1.0
O O6 8 0.0271 0.2151 0.9880 1.0
O O7 8 0.1556 0.3305 0.5538 1.0
]
|
[0.238,0.467,0.606,0.72,0.467,0.3,0.238,0.878,0.723,0.678,0.718,0.346,0.79,0.896,0.51,0.734,0.537,0.461,0.89,0.484,1.0,0.528,0.477,0.397,0.319,0.264,0.254,0.24,0.206,0.196,0.17,0.169,0.168,0.161,0.155,0.148,0.133,0.122,0.122,0.117]
|
COD
|
2227495
|
C10H6N2
|
data_[H24C40N8]
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_12_12_1]
_cell_length_a [3.8497]
_cell_length_b [9.9559]
_cell_length_c [19.9639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H3C5N]
_chemical_formula_sum '[H24 C40 N8]'
_cell_volume [765.1610]
_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 0.0368 0.1649 0.1541 1.0
H H1 4 0.1257 0.6595 0.0133 1.0
H H2 4 0.1264 0.1866 0.3846 1.0
H H3 4 0.1796 0.5502 0.4777 1.0
H H4 4 0.2338 0.7342 0.5468 1.0
H H5 4 0.2448 0.6964 0.2453 1.0
C C6 4 0.0178 0.3604 0.1231 1.0
C C7 4 0.0263 0.0771 0.6929 1.0
C C8 4 0.0383 0.7502 0.3335 1.0
C C9 4 0.0534 0.1018 0.3981 1.0
C C10 4 0.0989 0.5855 0.0413 1.0
C C11 4 0.1019 0.9894 0.3551 1.0
C C12 4 0.1815 0.3487 0.0606 1.0
C C13 4 0.1962 0.0998 0.7568 1.0
C C14 4 0.2017 0.7683 0.2739 1.0
C C15 4 0.2177 0.4589 0.0197 1.0
N N16 4 0.1070 0.5626 0.8582 1.0
N N17 4 0.2386 0.9917 0.7950 1.0
]
|
[0.293,0.325,0.28,0.198,0.204,0.334,0.314,0.564,0.297,0.547,0.481,0.505,0.302,0.867,0.596,0.413,0.621,0.36,0.326,0.221,1.0,0.818,0.733,0.725,0.627,0.557,0.548,0.544,0.54,0.352,0.326,0.278,0.271,0.255,0.242,0.232,0.232,0.226,0.207,0.195]
|
COD
|
2017571
|
Ba2Gd2O13Si4
|
data_[Ba8Gd8Si16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8960]
_cell_length_b [5.2120]
_cell_length_c [17.5490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2Gd2Si4O13]
_chemical_formula_sum '[Ba8 Gd8 Si16 O52]'
_cell_volume [1144.1008]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1622 0.4950 0.3329 1.0
Gd Gd1 8 0.1143 0.4905 0.5845 1.0
Si Si2 8 0.0625 0.0446 0.1840 1.0
Si Si3 8 0.1186 0.0334 0.9565 1.0
O O4 8 0.0187 0.1427 0.4001 1.0
O O5 8 0.0710 0.3241 0.9618 1.0
O O6 8 0.0804 0.2572 0.6891 1.0
O O7 8 0.1569 0.0979 0.5408 1.0
O O8 8 0.1652 0.2257 0.1936 1.0
O O9 8 0.2058 0.0416 0.9034 1.0
O O10 4 0.0000 0.1445 0.2500 1.0
]
|
[0.282,0.31,0.779,0.885,0.461,0.566,0.664,0.609,0.674,0.64,0.816,0.596,0.882,0.472,0.805,0.801,0.765,0.731,0.499,0.578,1.0,0.903,0.746,0.694,0.639,0.534,0.53,0.497,0.479,0.476,0.452,0.405,0.392,0.376,0.372,0.366,0.363,0.354,0.346,0.344]
|
COD
|
2108778
|
C5H12O5
|
data_[H48C20O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.1050]
_cell_length_b [8.4620]
_cell_length_c [8.7520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12(CO)5]
_chemical_formula_sum '[H48 C20 O20]'
_cell_volume [600.2516]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0060 0.4075 0.4406 1.0
H H1 4 0.0084 0.5785 0.7457 1.0
H H2 4 0.0118 0.6393 0.5761 1.0
H H3 4 0.0217 0.7370 0.3337 1.0
H H4 4 0.0638 0.2320 0.4210 1.0
H H5 4 0.1018 0.3546 0.8487 1.0
H H6 4 0.1623 0.9235 0.3981 1.0
H H7 4 0.1784 0.5403 0.0315 1.0
H H8 4 0.1998 0.7752 0.8132 1.0
H H9 4 0.2010 0.4755 0.2515 1.0
H H10 4 0.2389 0.7572 0.1478 1.0
H H11 4 0.2414 0.0560 0.1588 1.0
C C12 4 0.0030 0.3352 0.2210 1.0
C C13 4 0.0170 0.8090 0.1130 1.0
C C14 4 0.0240 0.6711 0.6820 1.0
C C15 4 0.1750 0.3869 0.1840 1.0
C C16 4 0.1930 0.7382 0.7070 1.0
O O17 4 0.0988 0.2875 0.7812 1.0
O O18 4 0.1112 0.9530 0.3224 1.0
O O19 4 0.1793 0.7553 0.0721 1.0
O O20 4 0.1852 0.4436 0.0315 1.0
O O21 4 0.2213 0.8702 0.6089 1.0
]
|
[0.263,0.225,0.36,0.256,0.439,0.339,0.254,0.287,0.287,0.434,0.434,0.354,0.354,0.373,0.565,0.439,0.512,0.439,0.432,0.512,1.0,0.821,0.792,0.596,0.591,0.499,0.466,0.395,0.378,0.376,0.375,0.346,0.288,0.245,0.206,0.191,0.179,0.179,0.171,0.171]
|
COD
|
2017506
|
C8HCsN4O2
|
data_[Cs2H2C16N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8737]
_cell_length_b [9.2927]
_cell_length_c [9.6759]
_cell_angle_alpha [113.0400]
_cell_angle_beta [90.8340]
_cell_angle_gamma [100.4010]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsHC8(N2O)2]
_chemical_formula_sum '[Cs2 H2 C16 N8 O4]'
_cell_volume [475.8977]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1172 0.2803 0.0069 1.0
H H1 2 0.0595 0.8745 0.3970 1.0
C C2 2 0.2088 0.3603 0.4527 1.0
C C3 2 0.2614 0.9319 0.5884 1.0
C C4 2 0.2965 0.7389 0.3592 1.0
C C5 2 0.3492 0.4627 0.7172 1.0
C C6 2 0.3656 0.3606 0.5670 1.0
C C7 2 0.4204 0.0843 0.2495 1.0
C C8 2 0.4462 0.8582 0.6103 1.0
C C9 2 0.4774 0.7418 0.4743 1.0
N N10 2 0.0886 0.3589 0.3592 1.0
N N11 2 0.1745 0.8535 0.4366 1.0
N N12 2 0.3105 0.0356 0.1352 1.0
N N13 2 0.3277 0.5463 0.8377 1.0
O O14 2 0.1838 0.0426 0.6789 1.0
O O15 2 0.2633 0.6562 0.2258 1.0
]
|
[0.299,0.355,0.251,0.262,0.387,0.289,0.324,0.395,0.407,0.362,0.462,0.195,0.342,0.388,0.36,0.402,0.445,0.417,0.629,0.381,1.0,0.679,0.458,0.386,0.369,0.367,0.355,0.35,0.348,0.344,0.318,0.318,0.315,0.305,0.303,0.302,0.295,0.288,0.282,0.282]
|
COD
|
2236624
|
C2H4N3O4PZn
|
data_[Zn4P4H16C8N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
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 [8.5467]
_cell_length_b [8.4344]
_cell_length_c [8.9674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [ZnPH4C2N3O4]
_chemical_formula_sum '[Zn4 P4 H16 C8 N12 O16]'
_cell_volume [646.4266]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1677 0.8323 0.0118 1.0
P P1 4 0.0501 0.9651 0.7124 1.0
H H2 4 0.0285 0.5864 0.7568 1.0
H H3 4 0.0580 0.3074 0.7913 1.0
H H4 4 0.1612 0.0792 0.2988 1.0
H H5 4 0.2012 0.2595 0.0158 1.0
C C6 4 0.0786 0.5358 0.8357 1.0
C C7 4 0.1733 0.3581 0.9777 1.0
N N8 4 0.0929 0.3794 0.8505 1.0
N N9 4 0.1451 0.6076 0.9481 1.0
N N10 4 0.2072 0.4925 0.0406 1.0
O O11 4 0.0056 0.8720 0.1613 1.0
O O12 4 0.0942 0.1373 0.2627 1.0
O O13 4 0.1274 0.8694 0.5917 1.0
O O14 4 0.1562 0.9872 0.8489 1.0
]
|
[0.49,0.49,0.727,0.7,0.689,0.7,0.689,0.447,0.447,0.576,0.576,0.275,0.342,0.763,0.779,0.409,0.779,0.763,0.275,0.865,1.0,0.982,0.977,0.837,0.817,0.805,0.803,0.802,0.765,0.759,0.742,0.734,0.711,0.703,0.703,0.697,0.689,0.688,0.688,0.658]
|
COD
|
4328957
|
C10H8FeN12S2
|
data_[Fe2H16C20S4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6181]
_cell_length_b [7.1726]
_cell_length_c [12.0508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [FeH8C10(SN6)2]
_chemical_formula_sum '[Fe2 H16 C20 S4 N24]'
_cell_volume [976.9461]
_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
[
Fe Fe0 2 0.0000 0.0000 0.5000 1.0
H H1 8 0.1410 0.3410 0.4780 1.0
H H2 4 0.1140 0.0000 0.8070 1.0
H H3 4 0.2030 0.0000 0.2240 1.0
C C4 8 0.0805 0.4012 0.4872 1.0
C C5 4 0.0316 0.0000 0.7737 1.0
C C6 4 0.1393 0.0000 0.2432 1.0
C C7 4 0.2293 0.5000 0.2927 1.0
S S8 4 0.1079 0.5000 0.1626 1.0
N N9 4 0.0000 0.2954 0.5000 1.0
N N10 4 0.0246 0.0000 0.1527 1.0
N N11 4 0.0349 0.0000 0.3438 1.0
N N12 4 0.0376 0.0000 0.9776 1.0
N N13 4 0.1540 0.0000 0.3556 1.0
N N14 4 0.1789 0.0000 0.6232 1.0
]
|
[0.315,0.327,0.415,0.482,0.318,0.091,0.652,0.166,0.275,0.428,0.804,0.965,0.677,0.563,0.434,0.602,0.376,0.645,0.446,0.456,1.0,0.369,0.291,0.282,0.26,0.223,0.185,0.169,0.163,0.159,0.153,0.151,0.147,0.128,0.119,0.115,0.096,0.094,0.088,0.087]
|
COD
|
2205004
|
C4H6CuN6Na2O4
|
data_[Na4Cu2H12C8N12O8]
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
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/c]
_cell_length_a [6.6691]
_cell_length_b [7.8721]
_cell_length_c [11.3860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Na2CuH6C4(N3O2)2]
_chemical_formula_sum '[Na4 Cu2 H12 C8 N12 O8]'
_cell_volume [510.6079]
_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 0.2224 0.3454 0.6065 1.0
Cu Cu1 2 0.0000 0.3820 0.2500 1.0
H H2 4 0.2846 0.1268 0.9761 1.0
H H3 4 0.4152 0.2596 0.0998 1.0
H H4 4 0.4533 0.1862 0.4735 1.0
C C5 4 0.3004 0.3661 0.9114 1.0
C C6 4 0.3950 0.2222 0.0122 1.0
N N7 4 0.0039 0.2195 0.1223 1.0
N N8 4 0.0960 0.0823 0.1554 1.0
N N9 4 0.1828 0.0497 0.6812 1.0
O O10 4 0.1193 0.4447 0.8984 1.0
O O11 4 0.3915 0.4057 0.8435 1.0
]
|
[0.398,0.333,0.474,0.173,0.493,0.33,0.493,0.374,0.579,0.125,0.685,0.324,0.456,0.273,0.732,0.789,0.612,0.583,0.512,0.733,1.0,0.736,0.637,0.553,0.46,0.427,0.39,0.362,0.352,0.344,0.342,0.337,0.335,0.331,0.319,0.309,0.299,0.292,0.292,0.291]
|
COD
|
2226251
|
C6H21BrN4NiO6
|
data_[Ni4H84C24Br4N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [11.3000]
_cell_length_b [11.3000]
_cell_length_c [11.3000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [NiH21C6Br(N2O3)2]
_chemical_formula_sum '[Ni4 H84 C24 Br4 N16 O24]'
_cell_volume [1442.8970]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0617 0.5617 0.9383 1.0
H H1 12 0.0226 0.3631 0.8407 1.0
H H2 12 0.0326 0.2365 0.9660 1.0
H H3 12 0.0364 0.1875 0.3438 1.0
H H4 12 0.0400 0.5980 0.7230 1.0
H H5 12 0.0478 0.9417 0.3022 1.0
H H6 12 0.0530 0.1590 0.7350 1.0
H H7 12 0.1142 0.3123 0.1502 1.0
C C8 12 0.0005 0.5118 0.1872 1.0
C C9 12 0.0767 0.1128 0.3566 1.0
Br Br10 4 0.2465 0.7535 0.2535 1.0
N N11 12 0.0150 0.8973 0.5981 1.0
N N12 4 0.0534 0.4466 0.5534 1.0
O O13 12 0.0196 0.6447 0.7786 1.0
O O14 12 0.0345 0.9196 0.8854 1.0
]
|
[0.461,0.461,0.247,0.394,0.29,0.29,0.151,0.151,0.537,0.597,0.597,0.529,0.529,0.304,0.277,0.304,0.626,0.479,0.702,0.702,1.0,0.981,0.913,0.865,0.804,0.779,0.747,0.686,0.44,0.406,0.397,0.377,0.377,0.376,0.363,0.331,0.322,0.321,0.302,0.297]
|
COD
|
2200291
|
C6H9NO3S
|
data_[H36C24S4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.0853]
_cell_length_b [8.1425]
_cell_length_c [8.4530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H9C6SNO3]
_chemical_formula_sum '[H36 C24 S4 N4 O12]'
_cell_volume [762.9852]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0187 0.7675 0.4337 1.0
H H1 4 0.0232 0.2414 0.4683 1.0
H H2 4 0.1123 0.9403 0.8496 1.0
H H3 4 0.1139 0.4100 0.0365 1.0
H H4 4 0.1307 0.9435 0.5747 1.0
H H5 4 0.1350 0.4387 0.6820 1.0
H H6 4 0.1392 0.4160 0.3094 1.0
H H7 4 0.2408 0.5195 0.7846 1.0
H H8 4 0.2468 0.0083 0.0963 1.0
C C9 4 0.0148 0.2389 0.3564 1.0
C C10 4 0.0652 0.8682 0.7865 1.0
C C11 4 0.0683 0.3384 0.1020 1.0
C C12 4 0.0763 0.8696 0.6244 1.0
C C13 4 0.0829 0.3426 0.2628 1.0
C C14 4 0.2225 0.4529 0.6911 1.0
S S15 4 0.2080 0.7592 0.2096 1.0
N N16 4 0.0102 0.7664 0.5372 1.0
O O17 4 0.0784 0.7902 0.2277 1.0
O O18 4 0.2354 0.6691 0.0654 1.0
O O19 4 0.2414 0.1859 0.8516 1.0
]
|
[0.233,0.284,0.284,0.178,0.438,0.494,0.292,0.292,0.769,0.668,0.668,0.364,0.364,0.468,0.35,0.468,0.35,0.548,0.552,0.611,1.0,0.664,0.66,0.652,0.433,0.303,0.24,0.203,0.192,0.186,0.181,0.166,0.162,0.162,0.154,0.149,0.145,0.143,0.141,0.134]
|
COD
|
2230476
|
C6H6BF2N2NaO4
|
data_[Na4B4H24C24N8O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.6932]
_cell_length_b [14.1254]
_cell_length_c [6.5130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaBH6C6N2(O2F)2]
_chemical_formula_sum '[Na4 B4 H24 C24 N8 O16 F8]'
_cell_volume [1075.7596]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0387 0.2500 0.2949 1.0
B B1 4 0.1954 0.7500 0.0377 1.0
H H2 8 0.1132 0.0290 0.6491 1.0
H H3 8 0.1171 0.5515 0.8057 1.0
H H4 8 0.2260 0.0035 0.7539 1.0
C C5 8 0.0989 0.6956 0.3198 1.0
C C6 8 0.1218 0.0747 0.9344 1.0
C C7 8 0.1467 0.0080 0.7713 1.0
N N8 8 0.1014 0.1271 0.0633 1.0
O O9 8 0.0530 0.6475 0.4484 1.0
O O10 8 0.1561 0.6666 0.1584 1.0
F F11 4 0.1452 0.7500 0.8460 1.0
F F12 4 0.1874 0.2500 0.5205 1.0
]
|
[0.615,0.368,0.399,0.433,0.467,0.707,0.532,0.483,0.511,0.632,0.628,0.316,0.694,0.916,0.661,0.815,0.652,0.484,0.65,0.377,1.0,0.88,0.635,0.625,0.597,0.528,0.525,0.496,0.492,0.462,0.412,0.402,0.391,0.379,0.365,0.364,0.356,0.33,0.318,0.296]
|
COD
|
2239037
|
C16H16N2O4
|
data_[H32C32N4O8]
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 [6.7132]
_cell_length_b [15.9369]
_cell_length_c [6.8022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8NO2]
_chemical_formula_sum '[H32 C32 N4 O8]'
_cell_volume [727.5935]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1136 0.7055 0.6639 1.0
H H1 4 0.1632 0.2015 0.6436 1.0
H H2 4 0.1990 0.0903 0.2160 1.0
H H3 4 0.2442 0.5006 0.3314 1.0
H H4 4 0.3773 0.6686 0.4693 1.0
H H5 4 0.3935 0.1762 0.9856 1.0
H H6 4 0.4008 0.5559 0.0453 1.0
H H7 4 0.4577 0.7388 0.6116 1.0
C C8 4 0.0501 0.1716 0.6050 1.0
C C9 4 0.0522 0.1257 0.4334 1.0
C C10 4 0.1157 0.6742 0.7793 1.0
C C11 4 0.1200 0.5809 0.1253 1.0
C C12 4 0.1286 0.5307 0.3019 1.0
C C13 4 0.2857 0.6300 0.8349 1.0
C C14 4 0.2860 0.5847 0.0070 1.0
C C15 4 0.4762 0.6820 0.5682 1.0
N N16 4 0.0177 0.0261 0.0808 1.0
O O17 4 0.2195 0.1252 0.3250 1.0
O O18 4 0.4572 0.6270 0.7291 1.0
]
|
[0.475,0.599,0.602,0.466,0.77,0.626,0.146,0.338,0.336,0.446,0.427,0.289,0.493,0.33,0.482,0.637,0.33,0.157,0.951,0.295,1.0,0.537,0.363,0.294,0.254,0.245,0.228,0.185,0.182,0.158,0.133,0.128,0.106,0.1,0.089,0.083,0.077,0.071,0.067,0.063]
|
COD
|
2023307
|
C4H20Br6N4Zn
|
data_[Zn2H40C8Br12N8]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3940]
_cell_length_b [19.8380]
_cell_length_c [6.6680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZnH20C4(Br3N2)2]
_chemical_formula_sum '[Zn2 H40 C8 Br12 N8]'
_cell_volume [844.4946]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.3287 0.7500 0.9157 1.0
H H1 4 0.0653 0.1243 0.5917 1.0
H H2 4 0.1094 0.0159 0.7490 1.0
H H3 4 0.1496 0.1135 0.9504 1.0
H H4 4 0.1758 0.1890 0.6942 1.0
H H5 4 0.2464 0.0043 0.9332 1.0
H H6 4 0.3351 0.1655 0.4062 1.0
H H7 4 0.3405 0.0129 0.7359 1.0
H H8 4 0.3773 0.0944 0.4662 1.0
H H9 4 0.3915 0.1122 0.9009 1.0
H H10 4 0.4908 0.1502 0.5738 1.0
C C11 4 0.1977 0.1413 0.6575 1.0
C C12 4 0.2483 0.1007 0.8477 1.0
Br Br13 4 0.2084 0.6436 0.7815 1.0
Br Br14 4 0.2699 0.5131 0.3018 1.0
Br Br15 2 0.2913 0.7500 0.2742 1.0
Br Br16 2 0.2923 0.2500 0.1384 1.0
N N17 4 0.2348 0.0261 0.8131 1.0
N N18 4 0.3668 0.1375 0.5116 1.0
]
|
[0.31,0.647,0.628,0.826,0.099,0.326,0.804,0.326,0.824,0.669,0.735,0.314,0.338,0.646,0.833,0.178,0.644,0.338,0.183,0.644,1.0,0.77,0.448,0.438,0.432,0.386,0.337,0.274,0.259,0.224,0.219,0.203,0.202,0.198,0.194,0.192,0.19,0.189,0.18,0.179]
|
COD
|
2232654
|
BrOPr
|
data_[Pr2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0671]
_cell_length_b [4.0671]
_cell_length_c [7.4669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PrBrO]
_chemical_formula_sum '[Pr2 Br2 O2]'
_cell_volume [123.5123]
_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
[
Pr Pr0 2 0.0000 0.5000 0.8424 1.0
Br Br1 2 0.0000 0.5000 0.3591 1.0
O O2 2 0.0000 0.0000 0.0000 1.0
]
|
[0.361,0.495,0.345,0.72,0.625,0.655,0.818,0.826,0.542,0.85,0.6,0.757,0.942,0.946,0.806,0.439,0.991,0.537,0.896,0.265,1.0,0.879,0.788,0.57,0.552,0.435,0.399,0.395,0.377,0.31,0.261,0.26,0.204,0.192,0.171,0.139,0.129,0.109,0.105,0.072]
|
COD
|
2015030
|
As2HInO8Pb
|
data_[In4As8Pb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9550]
_cell_length_b [8.5910]
_cell_length_c [16.4318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InAs2PbO8]
_chemical_formula_sum '[In4 As8 Pb4 O32]'
_cell_volume [675.1480]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3155 0.0443 0.6454 1.0
As As1 4 0.0746 0.7414 0.7422 1.0
As As2 4 0.2917 0.6952 0.9779 1.0
Pb Pb3 4 0.2852 0.0318 0.1128 1.0
O O4 4 0.1000 0.5441 0.9300 1.0
O O5 4 0.1021 0.2012 0.8611 1.0
O O6 4 0.1503 0.6241 0.4712 1.0
O O7 4 0.1549 0.2476 0.2003 1.0
O O8 4 0.2520 0.5911 0.2489 1.0
O O9 4 0.2902 0.5861 0.7632 1.0
O O10 4 0.4204 0.6557 0.0820 1.0
O O11 4 0.4343 0.2155 0.5664 1.0
]
|
[0.313,0.268,0.341,0.38,0.418,0.607,0.508,0.403,0.545,0.664,0.632,0.481,0.673,0.609,0.876,0.537,0.302,0.527,0.671,0.659,1.0,0.902,0.859,0.696,0.442,0.436,0.435,0.375,0.365,0.311,0.302,0.282,0.278,0.277,0.271,0.266,0.256,0.256,0.248,0.247]
|
COD
|
2017470
|
C6H6F6MnN2O6S2
|
data_[Mn1H6C6S2N2O6F6]
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
S 2.5800 1.0000 0.8800
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 [P-1]
_cell_length_a [5.1376]
_cell_length_b [8.1188]
_cell_length_c [9.7529]
_cell_angle_alpha [73.1260]
_cell_angle_beta [76.8850]
_cell_angle_gamma [76.0250]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH6C6S2N2(OF)6]
_chemical_formula_sum '[Mn1 H6 C6 S2 N2 O6 F6]'
_cell_volume [372.3459]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0820 0.1710 0.2980 1.0
H H2 2 0.2710 0.0020 0.3570 1.0
H H3 2 0.3270 0.1200 0.2030 1.0
C C4 2 0.1122 0.7129 0.1033 1.0
C C5 2 0.2578 0.1171 0.2967 1.0
C C6 2 0.3989 0.2158 0.3486 1.0
S S7 2 0.0032 0.7141 0.2946 1.0
N N8 2 0.4980 0.7047 0.6083 1.0
O O9 2 0.1316 0.4363 0.6475 1.0
O O10 2 0.1658 0.1181 0.7054 1.0
O O11 2 0.2585 0.6864 0.3460 1.0
F F12 2 0.1028 0.2600 0.9594 1.0
F F13 2 0.2526 0.8393 0.0346 1.0
F F14 2 0.2662 0.5603 0.0894 1.0
]
|
[0.28,0.145,0.323,0.297,0.437,0.439,0.6,0.412,0.562,0.421,0.362,0.243,0.393,0.728,0.27,0.612,0.254,0.696,0.211,0.628,1.0,0.825,0.696,0.64,0.608,0.607,0.602,0.596,0.594,0.588,0.549,0.537,0.536,0.53,0.496,0.442,0.429,0.427,0.427,0.421]
|
COD
|
4308611
|
C5H5K
|
data_[K8H40C40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [9.8234]
_cell_length_b [9.8234]
_cell_length_c [10.4222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [K(HC)5]
_chemical_formula_sum '[K8 H40 C40]'
_cell_volume [1005.7441]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1309 0.2120 0.1258 1.0
H H1 8 0.0082 0.6800 0.4228 1.0
H H2 8 0.0170 0.6490 0.8306 1.0
H H3 8 0.0850 0.1047 0.7913 1.0
H H4 8 0.0957 0.8590 0.5595 1.0
H H5 8 0.1090 0.6540 0.1408 1.0
C C6 8 0.0838 0.3211 0.8484 1.0
C C7 8 0.0949 0.3108 0.3977 1.0
C C8 8 0.1386 0.1892 0.8274 1.0
C C9 8 0.1749 0.1908 0.4072 1.0
C C10 8 0.1917 0.7221 0.1363 1.0
]
|
[0.382,0.201,0.434,0.365,0.224,0.806,0.432,0.302,0.736,0.502,0.344,0.419,0.432,0.633,0.413,0.419,0.418,0.661,0.237,0.406,1.0,0.409,0.175,0.163,0.106,0.104,0.097,0.081,0.07,0.056,0.056,0.056,0.053,0.052,0.048,0.048,0.045,0.044,0.036,0.034]
|
COD
|
2244015
|
B37MgNa3Si9
|
data_[Na9Mg3Si27B111]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.1630]
_cell_length_b [10.1630]
_cell_length_c [16.5742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na3MgSi9B37]
_chemical_formula_sum '[Na9 Mg3 Si27 B111]'
_cell_volume [1482.5422]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 9 0.0000 0.5000 0.0000 1.0
Mg Mg1 6 0.0000 0.0000 0.2855 0.5
Si Si2 18 0.0700 0.5350 0.2726 1.0
Si Si3 6 0.0000 0.0000 0.0441 0.5
Si Si4 6 0.0000 0.0000 0.4305 1.0
B B5 36 0.0027 0.1787 0.1961 1.0
B B6 36 0.0065 0.3002 0.8849 1.0
B B7 18 0.0432 0.5216 0.3974 1.0
B B8 18 0.0924 0.1849 0.8982 1.0
B B9 6 0.0000 0.0000 0.0744 0.5
]
|
[0.966,0.626,0.811,0.726,0.811,0.5,0.541,0.855,0.477,0.731,0.558,0.65,0.558,0.848,0.842,0.766,0.858,0.699,0.264,0.65,1.0,0.783,0.774,0.749,0.607,0.549,0.479,0.476,0.219,0.175,0.166,0.16,0.135,0.132,0.122,0.077,0.07,0.069,0.069,0.068]
|
COD
|
2241309
|
C12H14BN
|
data_[B4H56C48N4]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0080]
_cell_length_b [14.4470]
_cell_length_c [7.1360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BH14C12N]
_chemical_formula_sum '[B4 H56 C48 N4]'
_cell_volume [1031.7586]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.2258 0.2500 1.0
H H1 8 0.0931 0.4090 0.5023 1.0
H H2 8 0.1007 0.2466 0.5117 1.0
H H3 8 0.1914 0.0578 0.6602 1.0
H H4 8 0.1996 0.4169 0.9112 1.0
H H5 8 0.2043 0.1668 0.0301 1.0
H H6 8 0.2351 0.3379 0.7624 1.0
H H7 4 0.0000 0.1393 0.7500 1.0
H H8 4 0.0000 0.4877 0.2500 1.0
C C9 8 0.0564 0.3744 0.4012 1.0
C C10 8 0.0606 0.2779 0.4089 1.0
C C11 8 0.1118 0.0708 0.1953 1.0
C C12 8 0.1131 0.0252 0.6963 1.0
C C13 8 0.2306 0.1254 0.1325 1.0
C C14 4 0.0000 0.0735 0.7500 1.0
C C15 4 0.0000 0.4219 0.2500 1.0
N N16 4 0.0000 0.1175 0.2500 1.0
]
|
[0.623,0.369,0.823,0.941,0.776,0.928,0.834,0.992,0.868,0.389,0.489,0.567,0.587,0.711,0.823,0.674,0.821,0.991,0.369,0.446,1.0,0.849,0.843,0.823,0.694,0.693,0.574,0.562,0.557,0.524,0.515,0.512,0.497,0.484,0.469,0.416,0.389,0.389,0.384,0.374]
|
COD
|
2231053
|
C4H6N8S2
|
data_[H24C16S8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3232]
_cell_length_b [8.1625]
_cell_length_c [18.4718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C2SN4]
_chemical_formula_sum '[H24 C16 S8 N32]'
_cell_volume [936.3094]
_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 0.2660 0.5491 0.1278 1.0
H H1 4 0.3941 0.1482 0.1799 1.0
H H2 4 0.3993 0.5551 0.2085 1.0
H H3 4 0.4025 0.5146 0.6355 1.0
H H4 4 0.4175 0.6985 0.1535 1.0
H H5 4 0.4979 0.6465 0.3899 1.0
C C6 4 0.0669 0.1878 0.3299 1.0
C C7 4 0.1386 0.2210 0.0210 1.0
C C8 4 0.3220 0.6195 0.1686 1.0
C C9 4 0.3875 0.1022 0.1316 1.0
S S10 4 0.1800 0.0503 0.3995 1.0
S S11 4 0.3431 0.2061 0.4774 1.0
N N12 4 0.0063 0.5946 0.3971 1.0
N N13 4 0.0083 0.1435 0.7411 1.0
N N14 4 0.0724 0.7245 0.5026 1.0
N N15 4 0.1458 0.7035 0.1927 1.0
N N16 4 0.1554 0.6445 0.4498 1.0
N N17 4 0.1676 0.2182 0.7893 1.0
N N18 4 0.1803 0.6911 0.7491 1.0
N N19 4 0.1820 0.1426 0.0855 1.0
]
|
[0.638,0.293,0.317,0.411,0.249,0.248,0.474,0.614,0.34,0.461,0.529,0.751,0.651,0.318,0.241,0.492,0.64,0.466,0.441,0.606,1.0,0.901,0.829,0.783,0.757,0.642,0.642,0.619,0.588,0.58,0.574,0.527,0.525,0.525,0.523,0.52,0.489,0.488,0.485,0.475]
|
COD
|
2241193
|
H12N3O7P
|
data_[P6H72N18O42]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.7072]
_cell_length_b [10.7072]
_cell_length_c [11.0283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [PH12N3O7]
_chemical_formula_sum '[P6 H72 N18 O42]'
_cell_volume [1094.9418]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 6 0.0000 0.0000 0.4784 1.0
H H1 18 0.0118 0.4767 0.1008 1.0
H H2 18 0.0160 0.2234 0.1229 1.0
H H3 18 0.1335 0.4046 0.3255 1.0
H H4 18 0.1850 0.0699 0.7683 1.0
N N5 18 0.1869 0.4013 0.3883 1.0
O O6 18 0.0644 0.1563 0.5259 1.0
O O7 18 0.0875 0.3949 0.8422 1.0
O O8 6 0.0000 0.0000 0.3392 1.0
]
|
[0.47,0.372,0.554,0.537,0.903,0.903,0.679,0.698,0.905,0.727,0.296,0.605,0.572,0.993,0.973,0.973,0.92,0.887,0.61,0.537,1.0,0.981,0.972,0.967,0.831,0.804,0.51,0.494,0.386,0.363,0.324,0.295,0.285,0.276,0.235,0.196,0.194,0.193,0.177,0.167]
|
COD
|
2205401
|
H6K2O10SeTe
|
data_[K8Te4H24Se4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
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 [C2/c]
_cell_length_a [11.5360]
_cell_length_b [6.4270]
_cell_length_c [13.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2TeH6SeO10]
_chemical_formula_sum '[K8 Te4 H24 Se4 O40]'
_cell_volume [990.7543]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1490 0.8004 0.1411 1.0
Te Te1 4 0.2500 0.2500 0.0000 1.0
H H2 8 0.1000 0.4860 0.4410 1.0
H H3 8 0.1120 0.0270 0.9050 1.0
H H4 8 0.1670 0.2750 0.1350 1.0
Se Se5 4 0.0000 0.2875 0.2500 1.0
O O6 8 0.0333 0.4322 0.1640 1.0
O O7 8 0.0994 0.1107 0.9470 1.0
O O8 8 0.1169 0.1409 0.2989 1.0
O O9 8 0.1697 0.4870 0.4898 1.0
O O10 8 0.2327 0.2153 0.1325 1.0
]
|
[0.375,0.875,0.348,0.789,0.357,0.992,0.542,0.61,0.666,0.653,0.177,0.866,0.368,0.772,0.618,0.657,0.407,0.668,0.836,0.657,1.0,0.949,0.88,0.877,0.86,0.853,0.819,0.816,0.754,0.75,0.748,0.736,0.736,0.734,0.72,0.714,0.71,0.677,0.67,0.656]
|
COD
|
2241552
|
C5H8ClN3
|
data_[H32C20N12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8046]
_cell_length_b [9.0459]
_cell_length_c [6.8108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H8C5N3Cl]
_chemical_formula_sum '[H32 C20 N12 Cl4]'
_cell_volume [661.1098]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0159 0.1650 0.7942 1.0
H H1 8 0.1258 0.2426 0.8500 1.0
H H2 8 0.1796 0.2744 0.3421 1.0
H H3 4 0.1265 0.5000 0.8090 1.0
H H4 4 0.2095 0.0000 0.6080 1.0
C C5 8 0.0153 0.3674 0.2566 1.0
C C6 8 0.1422 0.3660 0.3201 1.0
C C7 4 0.2039 0.5000 0.3511 1.0
N N8 8 0.0538 0.2432 0.7764 1.0
N N9 4 0.0440 0.5000 0.7708 1.0
Cl Cl10 4 0.1711 0.0000 0.1221 1.0
]
|
[0.377,0.286,0.689,0.633,0.61,0.429,0.888,0.599,0.396,0.397,0.588,0.958,0.538,0.396,0.699,0.797,0.462,0.51,0.499,0.608,1.0,0.938,0.708,0.629,0.43,0.419,0.415,0.234,0.232,0.229,0.228,0.221,0.215,0.205,0.196,0.187,0.186,0.174,0.162,0.162]
|
COD
|
2108350
|
F7H12N3Ti
|
data_[Ti8H96N24F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
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 [11.7832]
_cell_length_b [11.7832]
_cell_length_c [11.7832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [TiH12N3F7]
_chemical_formula_sum '[Ti8 H96 N24 F56]'
_cell_volume [1636.0076]
_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
[
Ti Ti0 4 0.0000 0.0000 0.0000 1.0
Ti Ti1 4 0.0000 0.0000 0.5000 1.0
H H2 24 0.0004 0.2369 0.8355 1.0
H H3 24 0.0092 0.2090 0.7142 1.0
H H4 24 0.0127 0.1719 0.2513 1.0
H H5 24 0.0939 0.7364 0.2417 1.0
N N6 24 0.0179 0.7406 0.2352 1.0
F F7 24 0.0142 0.1539 0.9845 1.0
F F8 24 0.0531 0.1101 0.5958 1.0
F F9 8 0.2431 0.7431 0.7569 1.0
]
|
[0.482,0.337,0.237,0.651,0.749,0.772,0.441,0.571,0.651,0.167,0.795,0.543,0.795,0.841,0.291,0.543,0.701,0.749,0.929,0.441,1.0,0.899,0.814,0.679,0.669,0.665,0.621,0.607,0.567,0.47,0.456,0.41,0.398,0.394,0.39,0.384,0.38,0.275,0.269,0.265]
|
COD
|
2205281
|
C12H12N2O2
|
data_[H24C24N4O4]
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 [5.3155]
_cell_length_b [8.1080]
_cell_length_c [11.7370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C6NO]
_chemical_formula_sum '[H24 C24 N4 O4]'
_cell_volume [505.8391]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0458 0.9005 1.0
H H1 4 0.1091 0.5916 0.7902 1.0
H H2 4 0.2362 0.5697 0.9680 1.0
H H3 4 0.3366 0.1713 0.4468 1.0
H H4 4 0.3747 0.6079 0.4392 1.0
H H5 4 0.3926 0.2075 0.2108 1.0
C C6 4 0.0389 0.0309 0.7274 1.0
C C7 4 0.1081 0.0033 0.8400 1.0
C C8 4 0.1359 0.0076 0.5162 1.0
C C9 4 0.1884 0.5311 0.1412 1.0
C C10 4 0.3233 0.5870 0.3629 1.0
C C11 4 0.4599 0.6453 0.2733 1.0
N N12 4 0.3968 0.6194 0.1636 1.0
O O13 4 0.2162 0.1732 0.4930 1.0
]
|
[0.412,0.413,0.533,0.485,0.414,0.54,0.279,0.407,0.279,0.408,0.444,0.541,0.483,0.4,0.395,0.594,0.281,0.704,0.844,0.757,1.0,0.967,0.964,0.532,0.498,0.494,0.449,0.443,0.442,0.426,0.41,0.399,0.384,0.374,0.373,0.369,0.362,0.342,0.32,0.289]
|
COD
|
2102856
|
C6H12O2
|
data_[H96C48O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.6930]
_cell_length_b [19.6950]
_cell_length_c [8.6170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H6C3O]
_chemical_formula_sum '[H96 C48 O16]'
_cell_volume [1305.5930]
_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 0.0033 0.1675 0.8959 1.0
H H1 8 0.0059 0.6376 0.9683 1.0
H H2 8 0.0148 0.6293 0.4449 1.0
H H3 8 0.0219 0.5992 0.1274 1.0
H H4 8 0.0814 0.2111 0.3367 1.0
H H5 8 0.1115 0.0305 0.5639 1.0
H H6 8 0.1120 0.5164 0.7219 1.0
H H7 8 0.1330 0.7377 0.4163 1.0
H H8 8 0.1595 0.5093 0.3997 1.0
H H9 8 0.2148 0.1576 0.2732 1.0
H H10 8 0.2375 0.6120 0.7020 1.0
H H11 8 0.2451 0.2264 0.5601 1.0
C C12 8 0.0599 0.1188 0.4457 1.0
C C13 8 0.0794 0.6483 0.5313 1.0
C C14 8 0.1608 0.1752 0.3667 1.0
C C15 8 0.1798 0.0638 0.5054 1.0
C C16 8 0.1813 0.5929 0.6098 1.0
C C17 8 0.2002 0.7040 0.4725 1.0
O O18 8 0.0638 0.5410 0.6584 1.0
O O19 8 0.2450 0.5312 0.3728 1.0
]
|
[0.349,0.403,0.488,0.238,0.447,0.268,0.434,0.286,0.305,0.32,0.416,0.595,0.435,0.402,0.229,0.482,0.535,0.409,0.525,0.327,1.0,0.843,0.819,0.792,0.725,0.714,0.713,0.675,0.668,0.667,0.651,0.635,0.561,0.532,0.513,0.492,0.484,0.464,0.459,0.441]
|
COD
|
2229688
|
C9H6N2O2
|
data_[H24C36N8O8]
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 [7.2421]
_cell_length_b [16.6880]
_cell_length_c [7.2089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C9(NO)2]
_chemical_formula_sum '[H24 C36 N8 O8]'
_cell_volume [795.3846]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0634 0.1548 0.8015 1.0
H H1 4 0.0973 0.5107 0.2241 1.0
H H2 4 0.2101 0.0732 0.3332 1.0
H H3 4 0.2248 0.5843 0.7448 1.0
H H4 4 0.2304 0.2092 0.3262 1.0
H H5 4 0.4831 0.1526 0.7095 1.0
C C6 4 0.0561 0.6817 0.7199 1.0
C C7 4 0.0627 0.7336 0.2252 1.0
C C8 4 0.0890 0.5663 0.2262 1.0
C C9 4 0.0955 0.1040 0.3086 1.0
C C10 4 0.1080 0.1852 0.3065 1.0
C C11 4 0.2259 0.6400 0.7462 1.0
C C12 4 0.2507 0.6971 0.2607 1.0
C C13 4 0.2554 0.6124 0.2631 1.0
C C14 4 0.4030 0.6822 0.7757 1.0
N N15 4 0.4195 0.7393 0.2838 1.0
N N16 4 0.4472 0.5711 0.3059 1.0
O O17 4 0.4091 0.0862 0.0367 1.0
O O18 4 0.4513 0.5223 0.1818 1.0
]
|
[0.118,0.201,0.621,0.288,0.236,0.251,0.301,0.566,0.502,0.744,0.323,0.988,0.191,0.389,0.821,0.991,0.803,0.328,0.394,0.832,1.0,0.494,0.138,0.137,0.131,0.108,0.079,0.078,0.077,0.076,0.07,0.061,0.06,0.06,0.045,0.045,0.043,0.042,0.039,0.038]
|
COD
|
2200427
|
C5H9NO6
|
data_[H36C20N4O24]
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 [5.6620]
_cell_length_b [7.3420]
_cell_length_c [19.5475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C5NO6]
_chemical_formula_sum '[H36 C20 N4 O24]'
_cell_volume [793.9311]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0537 0.5983 0.6627 1.0
H H1 4 0.0646 0.5803 0.1344 1.0
H H2 4 0.0974 0.5292 0.3839 1.0
H H3 4 0.1044 0.0103 0.4349 1.0
H H4 4 0.1146 0.5490 0.5966 1.0
H H5 4 0.1225 0.6299 0.0617 1.0
H H6 4 0.1706 0.2229 0.7090 1.0
H H7 4 0.2826 0.2462 0.8910 1.0
H H8 4 0.4519 0.2362 0.5647 1.0
C C9 4 0.0046 0.1095 0.4136 1.0
C C10 4 0.1542 0.2225 0.9164 1.0
C C11 4 0.2712 0.1655 0.9904 1.0
C C12 4 0.2887 0.7357 0.7973 1.0
C C13 4 0.4862 0.2132 0.7344 1.0
N N14 4 0.0062 0.0701 0.8819 1.0
O O15 4 0.0925 0.7056 0.7561 1.0
O O16 4 0.2576 0.0134 0.0124 1.0
O O17 4 0.2840 0.2374 0.6895 1.0
O O18 4 0.3147 0.7168 0.3590 1.0
O O19 4 0.3853 0.2006 0.5256 1.0
O O20 4 0.4976 0.6750 0.7057 1.0
]
|
[0.425,0.269,0.4,0.229,0.393,0.289,0.243,0.629,0.247,0.278,0.536,0.301,0.206,0.324,0.378,0.564,0.421,0.352,0.224,0.419,1.0,0.941,0.932,0.903,0.811,0.44,0.327,0.303,0.298,0.297,0.287,0.267,0.264,0.262,0.249,0.247,0.24,0.206,0.191,0.19]
|
COD
|
2100518
|
C4H7NO2
|
data_[H14C8N2O4]
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]
_cell_length_a [5.4630]
_cell_length_b [7.8380]
_cell_length_c [6.2798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H7C4NO2]
_chemical_formula_sum '[H14 C8 N2 O4]'
_cell_volume [243.9128]
_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 0.2390 0.7271 0.9520 1.0
H H1 2 0.2660 0.1199 0.7350 1.0
H H2 2 0.2770 0.7968 0.3940 1.0
H H3 2 0.2860 0.5841 0.1660 1.0
H H4 2 0.2880 0.9639 0.2760 1.0
H H5 2 0.2950 0.4929 0.6910 1.0
H H6 2 0.3260 0.2580 0.9570 1.0
C C7 2 0.1408 0.3297 0.3794 1.0
C C8 2 0.3240 0.3700 0.6411 1.0
C C9 2 0.3652 0.2193 0.8099 1.0
C C10 2 0.3713 0.8458 0.2951 1.0
N N11 2 0.3459 0.7084 0.1300 1.0
O O12 2 0.0591 0.7394 0.6581 1.0
O O13 2 0.1992 0.4040 0.2284 1.0
]
|
[0.349,0.34,0.403,0.88,0.34,0.235,0.493,0.507,0.829,0.501,0.214,0.252,0.548,0.475,0.524,0.543,0.868,0.842,0.501,0.904,1.0,0.842,0.462,0.286,0.285,0.273,0.26,0.24,0.225,0.191,0.181,0.136,0.124,0.12,0.112,0.107,0.089,0.089,0.076,0.075]
|
COD
|
2012901
|
C4H10O3
|
data_[H20C8O6]
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/m]
_cell_length_a [4.8066]
_cell_length_b [9.5179]
_cell_length_c [6.1346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H10C4O3]
_chemical_formula_sum '[H20 C8 O6]'
_cell_volume [267.0486]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0940 0.5010 0.0790 0.5
H H1 4 0.1200 0.1676 0.5304 1.0
H H2 4 0.2930 0.5730 0.2360 0.5
H H3 4 0.4199 0.1288 0.0640 1.0
H H4 4 0.4234 0.6062 0.6732 1.0
H H5 4 0.4318 0.6689 0.3002 0.5
H H6 2 0.0409 0.2500 0.1622 1.0
C C7 4 0.3879 0.1188 0.2118 1.0
C C8 2 0.2268 0.2500 0.5080 1.0
C C9 2 0.2426 0.2500 0.2648 1.0
O O10 4 0.2094 0.5010 0.2088 1.0
O O11 2 0.4907 0.7500 0.3257 1.0
]
|
[0.207,0.3,0.382,0.507,0.708,0.314,0.68,0.356,0.215,0.754,0.509,0.874,0.545,0.515,0.268,0.856,0.473,0.582,0.532,0.461,1.0,0.624,0.591,0.537,0.482,0.445,0.366,0.35,0.288,0.215,0.181,0.166,0.161,0.159,0.145,0.142,0.135,0.134,0.129,0.127]
|
COD
|
2011872
|
C6H6Cl2CuN4S2
|
data_[Cu4H24C24S8N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [9.4940]
_cell_length_b [15.9360]
_cell_length_c [7.1370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CuH6C6S2(N2Cl)2]
_chemical_formula_sum '[Cu4 H24 C24 S8 N16 Cl8]'
_cell_volume [1079.8023]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.3395 0.2500 1.0
H H1 8 0.0700 0.1170 0.5760 1.0
H H2 8 0.1450 0.3710 0.7080 1.0
H H3 8 0.1900 0.1710 0.6150 1.0
C C4 8 0.0741 0.4866 0.7207 1.0
C C5 8 0.1611 0.4217 0.6885 1.0
C C6 8 0.2353 0.0614 0.6444 1.0
S S7 8 0.1744 0.0411 0.1259 1.0
N N8 8 0.1310 0.4339 0.1953 1.0
N N9 8 0.1517 0.1269 0.6155 1.0
Cl Cl10 8 0.0971 0.2462 0.0542 1.0
]
|
[0.698,0.612,0.586,0.902,0.374,0.807,0.433,0.661,0.728,0.212,0.242,0.426,0.44,0.715,0.625,0.907,0.726,0.651,0.354,0.909,1.0,0.853,0.802,0.73,0.708,0.691,0.64,0.592,0.591,0.558,0.499,0.489,0.472,0.403,0.379,0.378,0.375,0.361,0.349,0.346]
|
COD
|
2210826
|
C16H14Cl2N2
|
data_[H56C64N8Cl8]
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 [Pcca]
_cell_length_a [17.1490]
_cell_length_b [11.6360]
_cell_length_c [8.0120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [H7C8NCl]
_chemical_formula_sum '[H56 C64 N8 Cl8]'
_cell_volume [1598.7607]
_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 0.0303 0.1627 0.0817 1.0
H H1 8 0.0391 0.1349 0.8912 1.0
H H2 8 0.0683 0.4535 0.3805 1.0
H H3 8 0.0864 0.2364 0.9705 1.0
H H4 8 0.1656 0.4768 0.1861 1.0
H H5 8 0.2397 0.1565 0.2716 1.0
H H6 8 0.2473 0.3308 0.6337 1.0
C C7 8 0.0276 0.2760 0.5659 1.0
C C8 8 0.0379 0.1953 0.9728 1.0
C C9 8 0.0923 0.2888 0.4430 1.0
C C10 8 0.1021 0.3929 0.3584 1.0
C C11 8 0.1451 0.2008 0.4063 1.0
C C12 8 0.1610 0.4073 0.2427 1.0
C C13 8 0.2048 0.2159 0.2928 1.0
C C14 8 0.2126 0.3201 0.2104 1.0
N N15 8 0.0319 0.3388 0.6956 1.0
Cl Cl16 8 0.1392 0.0704 0.5138 1.0
]
|
[0.142,0.387,0.267,0.169,0.533,0.537,0.517,0.272,0.429,0.503,0.746,0.361,0.322,0.461,0.415,0.255,0.525,0.809,0.115,0.504,1.0,0.674,0.575,0.573,0.407,0.339,0.339,0.312,0.288,0.219,0.218,0.213,0.211,0.197,0.187,0.181,0.176,0.169,0.161,0.158]
|
COD
|
2108922
|
C4H7N5O3
|
data_[H28C16N20O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9840]
_cell_length_b [10.0930]
_cell_length_c [13.5300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C4N5O3]
_chemical_formula_sum '[H28 C16 N20 O12]'
_cell_volume [671.6604]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0624 0.1660 0.4916 1.0
H H1 4 0.1755 0.0622 0.0551 1.0
H H2 4 0.1980 0.0809 0.7912 1.0
H H3 4 0.2153 0.5655 0.3043 1.0
H H4 4 0.3318 0.2131 0.3344 1.0
H H5 4 0.3415 0.5453 0.0875 1.0
H H6 4 0.3953 0.1542 0.1002 1.0
C C7 4 0.0960 0.7057 0.0408 1.0
C C8 4 0.3190 0.6368 0.0860 1.0
C C9 4 0.4750 0.5246 0.6300 1.0
C C10 4 0.4980 0.7286 0.1281 1.0
N N11 4 0.1322 0.6644 0.5484 1.0
N N12 4 0.2450 0.6454 0.8281 1.0
N N13 4 0.2860 0.0119 0.8157 1.0
N N14 4 0.3330 0.0750 0.0907 1.0
N N15 4 0.3790 0.6502 0.6047 1.0
O O16 4 0.0816 0.7362 0.7981 1.0
O O17 4 0.1636 0.5297 0.8283 1.0
O O18 4 0.4861 0.6737 0.8568 1.0
]
|
[0.223,0.209,0.359,0.453,0.456,0.371,0.245,0.46,0.2,0.423,0.573,0.606,0.303,0.447,0.436,0.645,0.541,0.299,0.657,0.418,1.0,0.419,0.409,0.307,0.307,0.271,0.267,0.266,0.255,0.238,0.206,0.191,0.143,0.137,0.131,0.128,0.124,0.117,0.116,0.111]
|
COD
|
2108924
|
C4H7N5O3
|
data_[H28C16N20O12]
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 [5.1532]
_cell_length_b [10.2613]
_cell_length_c [14.0623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C4N5O3]
_chemical_formula_sum '[H28 C16 N20 O12]'
_cell_volume [731.3753]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0357 0.6735 0.9976 1.0
H H1 4 0.1894 0.5638 0.5542 1.0
H H2 4 0.2053 0.5746 0.2904 1.0
H H3 4 0.2308 0.0695 0.8011 1.0
H H4 4 0.3363 0.7211 0.8314 1.0
H H5 4 0.3533 0.0543 0.5909 1.0
H H6 4 0.3967 0.6546 0.6033 1.0
C C7 4 0.1125 0.2132 0.5383 1.0
C C8 4 0.3306 0.1442 0.5880 1.0
C C9 4 0.4786 0.0221 0.1290 1.0
C C10 4 0.4994 0.2355 0.6303 1.0
N N11 4 0.1405 0.1602 0.0479 1.0
N N12 4 0.2485 0.1483 0.3245 1.0
N N13 4 0.2933 0.5074 0.3144 1.0
N N14 4 0.3392 0.5765 0.5913 1.0
N N15 4 0.3831 0.1458 0.1062 1.0
O O16 4 0.0914 0.2379 0.2930 1.0
O O17 4 0.1709 0.0359 0.3215 1.0
O O18 4 0.4842 0.1735 0.3577 1.0
]
|
[0.316,0.302,0.217,0.286,0.655,0.35,0.205,0.586,0.445,0.28,0.362,0.194,0.239,0.44,0.45,0.562,0.415,0.595,0.631,0.425,1.0,0.148,0.138,0.137,0.107,0.056,0.055,0.054,0.051,0.049,0.048,0.048,0.039,0.038,0.034,0.032,0.032,0.031,0.028,0.026]
|
COD
|
2222846
|
C5H8ClN3
|
data_[H16C10N6Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9526]
_cell_length_b [6.4340]
_cell_length_c [7.7432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H8C5N3Cl]
_chemical_formula_sum '[H16 C10 N6 Cl2]'
_cell_volume [344.8870]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.2090 0.1390 0.4769 1.0
H H1 2 0.0779 0.2500 0.8828 1.0
H H2 2 0.1027 0.2500 0.1827 1.0
H H3 2 0.3088 0.7500 0.8238 1.0
H H4 2 0.3450 0.2500 0.7430 1.0
H H5 2 0.3517 0.7500 0.1227 1.0
H H6 2 0.4550 0.7500 0.5570 1.0
C C7 2 0.2020 0.2500 0.9455 1.0
C C8 2 0.2159 0.2500 0.1228 1.0
C C9 2 0.4010 0.2500 0.2160 1.0
C C10 2 0.4355 0.7500 0.8815 1.0
C C11 2 0.4613 0.7500 0.0580 1.0
N N12 2 0.2743 0.2500 0.4963 1.0
N N13 2 0.3602 0.2500 0.8577 1.0
N N14 2 0.4270 0.2500 0.3886 1.0
Cl Cl15 2 0.1625 0.7500 0.4060 1.0
]
|
[0.286,0.587,0.369,0.252,0.199,0.567,0.299,0.985,0.566,0.539,0.501,0.456,0.34,0.153,0.256,0.931,0.334,0.36,0.435,0.728,1.0,0.264,0.198,0.141,0.137,0.135,0.121,0.105,0.091,0.089,0.085,0.083,0.081,0.078,0.078,0.077,0.075,0.073,0.073,0.071]
|
COD
|
2012693
|
FH8N2O3P
|
data_[P4H32N8O12F4]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.9481]
_cell_length_b [11.3472]
_cell_length_c [6.0425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PH8N2O3F]
_chemical_formula_sum '[P4 H32 N8 O12 F4]'
_cell_volume [544.9651]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1908 0.8732 0.7500 1.0
H H1 4 0.0080 0.8253 0.3270 1.0
H H2 4 0.0324 0.5368 0.7740 1.0
H H3 4 0.1020 0.2230 0.6300 1.0
H H4 4 0.1410 0.1240 0.7710 1.0
H H5 4 0.1540 0.2378 0.8520 1.0
H H6 4 0.1620 0.6140 0.8040 1.0
H H7 4 0.1740 0.5220 0.6300 1.0
H H8 4 0.1910 0.4883 0.8630 1.0
N N9 4 0.0898 0.1908 0.7611 1.0
N N10 4 0.1419 0.5392 0.7665 1.0
O O11 4 0.1979 0.7722 0.9070 1.0
O O12 4 0.2132 0.4819 0.3206 1.0
O O13 4 0.2184 0.8444 0.5099 1.0
F F14 4 0.0007 0.9161 0.7586 1.0
]
|
[0.462,0.638,0.695,0.564,0.421,0.934,0.934,0.421,0.304,0.628,0.628,0.223,0.651,0.651,0.836,0.836,0.908,0.908,0.988,0.539,1.0,0.983,0.89,0.858,0.744,0.743,0.742,0.742,0.714,0.684,0.684,0.668,0.635,0.629,0.575,0.572,0.565,0.564,0.561,0.557]
|
COD
|
2203490
|
C11H10CrO3
|
data_[Cr2H20C22O6]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0907]
_cell_length_b [12.8263]
_cell_length_c [6.7722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CrH10C11O3]
_chemical_formula_sum '[Cr2 H20 C22 O6]'
_cell_volume [520.9680]
_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
[
Cr Cr0 2 0.0726 0.7500 0.0064 1.0
H H1 4 0.1750 0.0030 0.2340 1.0
H H2 4 0.1900 0.0921 0.8410 1.0
H H3 4 0.2110 0.5290 0.4590 1.0
H H4 4 0.3880 0.5650 0.3260 1.0
H H5 2 0.3650 0.7500 0.3870 1.0
H H6 2 0.3700 0.2500 0.9070 1.0
C C7 4 0.1122 0.6539 0.2853 1.0
C C8 4 0.1144 0.1548 0.8040 1.0
C C9 4 0.2319 0.5517 0.3321 1.0
C C10 4 0.2407 0.6517 0.9048 1.0
C C11 2 0.1259 0.2500 0.2328 1.0
C C12 2 0.2215 0.7500 0.3308 1.0
C C13 2 0.2237 0.2500 0.8488 1.0
O O14 4 0.3510 0.5912 0.8424 1.0
O O15 2 0.2511 0.2500 0.3793 1.0
]
|
[0.225,0.297,0.225,0.164,0.611,0.351,0.366,0.077,0.455,0.252,0.34,0.458,0.323,0.307,0.661,0.284,0.478,0.54,0.998,0.975,1.0,0.741,0.723,0.574,0.54,0.497,0.463,0.455,0.353,0.327,0.309,0.298,0.283,0.257,0.246,0.234,0.234,0.232,0.227,0.218]
|
COD
|
2209420
|
C7H7NO4
|
data_[H28C28N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.9581]
_cell_length_b [13.1337]
_cell_length_c [4.0110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H7C7NO4]
_chemical_formula_sum '[H28 C28 N4 O16]'
_cell_volume [735.3025]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0030 0.5404 0.0969 1.0
H H1 4 0.0247 0.0636 0.2217 1.0
H H2 4 0.1076 0.8556 0.4853 1.0
H H3 4 0.1354 0.6821 0.5858 1.0
H H4 4 0.1643 0.4517 0.3538 1.0
H H5 4 0.2273 0.4566 0.6868 1.0
H H6 4 0.2417 0.3648 0.4293 1.0
C C7 4 0.0146 0.1344 0.2551 1.0
C C8 4 0.0169 0.6602 0.8694 1.0
C C9 4 0.0642 0.8179 0.6195 1.0
C C10 4 0.0655 0.2950 0.5018 1.0
C C11 4 0.0789 0.1913 0.4409 1.0
C C12 4 0.0806 0.7146 0.6778 1.0
C C13 4 0.1948 0.4112 0.5294 1.0
N N14 4 0.1609 0.1374 0.5860 1.0
O O15 4 0.0362 0.5599 0.9343 1.0
O O16 4 0.1225 0.3526 0.7043 1.0
O O17 4 0.1520 0.0457 0.6390 1.0
O O18 4 0.2343 0.1849 0.6469 1.0
]
|
[0.507,0.103,0.513,0.502,0.855,0.236,0.508,0.302,0.15,0.622,0.141,0.458,0.555,0.827,0.523,0.575,0.804,0.525,0.791,0.786,1.0,0.484,0.354,0.246,0.225,0.223,0.209,0.207,0.179,0.174,0.17,0.158,0.141,0.14,0.128,0.112,0.102,0.089,0.086,0.071]
|
COD
|
2221321
|
C8H6N4
|
data_[H24C32N16]
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 [8.2966]
_cell_length_b [17.1000]
_cell_length_c [5.5295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3(C2N)2]
_chemical_formula_sum '[H24 C32 N16]'
_cell_volume [766.6013]
_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 0.0173 0.6138 0.0256 1.0
H H1 4 0.0217 0.2255 0.9754 1.0
H H2 4 0.0488 0.6833 0.7588 1.0
H H3 4 0.0940 0.0662 0.3543 1.0
H H4 4 0.3022 0.2063 0.1886 1.0
H H5 4 0.3794 0.0478 0.5448 1.0
C C6 4 0.1841 0.1586 0.8672 1.0
C C7 4 0.2072 0.1101 0.6690 1.0
C C8 4 0.3175 0.1746 0.0584 1.0
C C9 4 0.3437 0.5632 0.6348 1.0
C C10 4 0.3636 0.0799 0.6736 1.0
C C11 4 0.3889 0.6627 0.2424 1.0
C C12 4 0.4741 0.1445 0.0606 1.0
C C13 4 0.4967 0.0963 0.8661 1.0
N N14 4 0.0334 0.1935 0.8604 1.0
N N15 4 0.0788 0.0948 0.4753 1.0
N N16 4 0.2185 0.5361 0.6369 1.0
N N17 4 0.2782 0.6764 0.0865 1.0
]
|
[0.495,0.496,0.216,0.38,0.5,0.62,0.387,0.25,0.205,0.938,0.216,0.452,0.387,0.589,0.633,0.414,0.701,0.167,0.569,0.228,1.0,0.428,0.243,0.191,0.165,0.145,0.138,0.106,0.103,0.084,0.083,0.079,0.074,0.073,0.07,0.067,0.062,0.057,0.056,0.052]
|
COD
|
2211085
|
C18H12N2O4
|
data_[H24C36N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8627]
_cell_length_b [9.3120]
_cell_length_c [16.7850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C9NO2]
_chemical_formula_sum '[H24 C36 N4 O8]'
_cell_volume [759.2561]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0521 0.5620 0.5762 1.0
H H1 4 0.1190 0.2171 0.3472 1.0
H H2 4 0.2419 0.6455 0.2355 1.0
H H3 4 0.2437 0.0239 0.9590 1.0
H H4 4 0.3401 0.0565 0.4350 1.0
H H5 4 0.4028 0.0893 0.7326 1.0
C C6 4 0.0515 0.5043 0.4582 1.0
C C7 4 0.0594 0.1223 0.3489 1.0
C C8 4 0.0971 0.6114 0.9022 1.0
C C9 4 0.1241 0.1546 0.6470 1.0
C C10 4 0.1583 0.5795 0.2006 1.0
C C11 4 0.1779 0.1906 0.1308 1.0
C C12 4 0.1927 0.0274 0.4016 1.0
C C13 4 0.1960 0.7377 0.9493 1.0
C C14 4 0.2550 0.0602 0.6993 1.0
N N15 4 0.0224 0.6492 0.4265 1.0
O O16 4 0.3548 0.1129 0.1596 1.0
O O17 4 0.3870 0.7479 0.9978 1.0
]
|
[0.305,0.284,0.323,0.203,0.158,0.253,0.206,0.434,0.446,0.494,0.235,0.593,0.386,0.381,0.22,0.471,0.459,0.64,0.319,0.404,1.0,0.495,0.422,0.401,0.348,0.211,0.176,0.148,0.134,0.132,0.132,0.123,0.106,0.102,0.095,0.093,0.091,0.082,0.079,0.078]
|
COD
|
2108668
|
Co4K3Mo6NaO24
|
data_[K18.0Na6Co24Mo36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.4638]
_cell_length_b [14.4638]
_cell_length_c [19.8369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K3NaCo4(MoO4)6]
_chemical_formula_sum '[K18.0 Na6 Co24 Mo36 O144]'
_cell_volume [3593.9270]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 36 0.0163 0.2573 0.5578 0.3501
K K1 36 0.0226 0.2682 0.5623 0.1499
Na Na2 6 0.0000 0.0000 0.0000 1.0
Co Co3 18 -0.0000 0.2142 0.7500 1.0
Co Co4 6 0.0000 0.0000 0.2500 1.0
Mo Mo5 36 0.0070 0.1867 0.1448 1.0
O O6 36 0.0135 0.4032 0.0236 1.0
O O7 36 0.0248 0.8703 0.5637 1.0
O O8 36 0.0651 0.1381 0.8078 1.0
O O9 36 0.0676 0.5338 0.8503 1.0
]
|
[0.575,0.923,0.515,0.491,0.434,0.87,0.907,0.202,0.976,0.695,0.515,0.88,0.953,0.575,0.582,0.967,0.401,0.612,0.538,0.669,1.0,0.852,0.551,0.533,0.508,0.361,0.339,0.319,0.315,0.26,0.245,0.235,0.23,0.222,0.214,0.207,0.206,0.204,0.18,0.172]
|
COD
|
2222329
|
C6H7N3O2
|
data_[H28C24N12O8]
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 [7.3776]
_cell_length_b [12.8673]
_cell_length_c [9.0539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C6N3O2]
_chemical_formula_sum '[H28 C24 N12 O8]'
_cell_volume [679.4536]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0385 0.1379 0.6811 1.0
H H1 4 0.0739 0.0171 0.7003 1.0
H H2 4 0.1018 0.7158 0.6817 1.0
H H3 4 0.1477 0.5647 0.9811 1.0
H H4 4 0.2820 0.7127 0.5490 1.0
H H5 4 0.4260 0.1640 0.1560 1.0
H H6 4 0.4960 0.0890 0.0660 1.0
C C7 4 0.0372 0.5719 0.8480 1.0
C C8 4 0.1567 0.5656 0.7608 1.0
C C9 4 0.1668 0.6542 0.6803 1.0
C C10 4 0.2572 0.0238 0.2507 1.0
C C11 4 0.2733 0.6511 0.5979 1.0
C C12 4 0.3548 0.0221 0.1552 1.0
N N13 4 0.2599 0.1191 0.3358 1.0
N N14 4 0.3634 0.5678 0.5831 1.0
N N15 4 0.4465 0.1039 0.1310 1.0
O O16 4 0.2234 0.1180 0.4483 1.0
O O17 4 0.3063 0.2009 0.2978 1.0
]
|
[0.228,0.317,0.317,0.218,0.317,0.276,0.567,0.153,0.418,0.206,0.798,0.267,0.442,0.427,0.476,0.568,0.547,0.476,0.418,0.713,1.0,0.469,0.249,0.22,0.184,0.175,0.172,0.166,0.112,0.099,0.087,0.08,0.078,0.074,0.072,0.07,0.068,0.064,0.063,0.062]
|
COD
|
2242422
|
C6H8N14O6
|
data_[H16C12N28O12]
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 [5.1011]
_cell_length_b [18.4940]
_cell_length_c [7.0044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3N7O3]
_chemical_formula_sum '[H16 C12 N28 O12]'
_cell_volume [660.1004]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0030 0.6930 0.5780 1.0
H H1 4 0.1900 0.1540 0.6962 1.0
H H2 4 0.3811 0.2124 0.7028 1.0
H H3 4 0.3928 0.1565 0.8488 1.0
C C4 4 0.0547 0.6126 0.1968 1.0
C C5 4 0.1502 0.0675 0.2306 1.0
C C6 4 0.4235 0.0123 0.0793 1.0
N N7 4 0.0995 0.6265 0.0147 1.0
N N8 4 0.2225 0.0616 0.0567 1.0
N N9 4 0.2362 0.6470 0.3083 1.0
N N10 4 0.2862 0.1830 0.7729 1.0
N N11 4 0.3121 0.6694 0.0181 1.0
N N12 4 0.3978 0.6822 0.1956 1.0
N N13 4 0.4729 0.5105 0.7524 1.0
O O14 4 0.1197 0.2244 0.8850 1.0
O O15 4 0.2644 0.6478 0.4955 1.0
O O16 4 0.2867 0.0266 0.3576 1.0
]
|
[0.784,0.485,0.468,0.919,0.96,0.391,0.288,0.626,0.608,0.267,0.213,0.773,0.938,0.624,0.583,0.406,0.703,0.786,0.176,0.844,1.0,0.77,0.513,0.466,0.381,0.266,0.236,0.177,0.173,0.145,0.142,0.139,0.136,0.135,0.121,0.121,0.11,0.109,0.108,0.1]
|
COD
|
2016142
|
C14H10I2N2
|
data_[H20C28I4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2077]
_cell_length_b [4.1543]
_cell_length_c [23.3170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7IN]
_chemical_formula_sum '[H20 C28 I4 N4]'
_cell_volume [698.1692]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0065 0.5195 0.7139 1.0
H H1 4 0.0803 0.7133 0.9781 1.0
H H2 4 0.1928 0.0706 0.5704 1.0
H H3 4 0.2649 0.1665 0.8355 1.0
H H4 4 0.4579 0.1779 0.9211 1.0
C C5 4 0.0112 0.5424 0.3250 1.0
C C6 4 0.0624 0.7242 0.4393 1.0
C C7 4 0.0992 0.1898 0.5895 1.0
C C8 4 0.1234 0.2210 0.1466 1.0
C C9 4 0.1724 0.0442 0.8545 1.0
C C10 4 0.1998 0.5447 0.4110 1.0
C C11 4 0.3726 0.0417 0.9403 1.0
I I12 4 0.3611 0.1337 0.6916 1.0
N N13 4 0.4138 0.5574 0.4905 1.0
]
|
[0.292,0.515,0.341,0.35,0.515,0.757,0.845,0.368,0.161,0.607,0.495,0.278,0.278,0.477,0.577,0.58,0.492,0.252,0.775,0.62,1.0,0.799,0.678,0.606,0.572,0.568,0.495,0.491,0.445,0.432,0.427,0.418,0.391,0.38,0.376,0.373,0.371,0.371,0.368,0.367]
|
COD
|
3500038
|
C4H4CaO6
|
data_[Ca4H16C16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [C222_1]
_cell_length_a [7.6180]
_cell_length_b [9.9450]
_cell_length_c [7.2190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [CaH4(C2O3)2]
_chemical_formula_sum '[Ca4 H16 C16 O24]'
_cell_volume [546.9187]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0887 0.7500 1.0
H H1 8 0.0066 0.3818 0.0542 1.0
H H2 8 0.1700 0.4560 0.7790 1.0
C C3 8 0.0676 0.3600 0.1698 1.0
C C4 8 0.1570 0.2240 0.1481 1.0
O O5 8 0.0684 0.1316 0.0743 1.0
O O6 8 0.1875 0.2864 0.7022 1.0
O O7 8 0.1991 0.4576 0.2013 1.0
]
|
[0.274,0.861,0.697,0.537,0.57,0.763,0.38,0.34,0.562,0.962,0.463,0.494,0.633,0.642,0.845,0.356,0.651,0.588,0.356,0.954,1.0,0.644,0.638,0.358,0.341,0.32,0.298,0.297,0.279,0.275,0.274,0.261,0.253,0.244,0.216,0.199,0.197,0.19,0.19,0.184]
|
COD
|
2220149
|
C6H4N4O3Zn
|
data_[Zn4H16C24N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1132]
_cell_length_b [6.1342]
_cell_length_c [15.7860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH4C6N4O3]
_chemical_formula_sum '[Zn4 H16 C24 N16 O12]'
_cell_volume [770.7018]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0795 0.5768 0.7289 1.0
H H1 4 0.1284 0.0890 0.0474 1.0
H H2 4 0.3153 0.6582 0.9897 1.0
H H3 4 0.4457 0.0953 0.7255 1.0
H H4 4 0.4724 0.6753 0.1300 1.0
C C5 4 0.1193 0.1564 0.4106 1.0
C C6 4 0.1977 0.2089 0.0633 1.0
C C7 4 0.2099 0.1329 0.5042 1.0
C C8 4 0.3094 0.5462 0.0288 1.0
C C9 4 0.3859 0.1031 0.6690 1.0
C C10 4 0.4013 0.5579 0.1128 1.0
N N11 4 0.1263 0.6178 0.2773 1.0
N N12 4 0.2498 0.5815 0.3332 1.0
N N13 4 0.2850 0.2254 0.1442 1.0
N N14 4 0.3654 0.5436 0.3842 1.0
O O15 4 0.0150 0.1907 0.8951 1.0
O O16 4 0.1588 0.0276 0.3587 1.0
O O17 4 0.2827 0.0662 0.2022 1.0
]
|
[0.42,0.379,0.51,0.357,0.605,0.424,0.495,0.348,0.205,0.877,0.556,0.357,0.302,0.723,0.248,0.794,0.252,0.915,0.539,0.342,1.0,0.942,0.666,0.564,0.481,0.453,0.418,0.408,0.372,0.34,0.339,0.338,0.338,0.331,0.313,0.309,0.303,0.296,0.291,0.288]
|
COD
|
2023020
|
C6H9ClN2O
|
data_[H36C24N8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8420]
_cell_length_b [6.9145]
_cell_length_c [11.1807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C6N2ClO]
_chemical_formula_sum '[H36 C24 N8 Cl4 O4]'
_cell_volume [759.3582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0130 0.6100 0.9130 1.0
H H1 4 0.0960 0.6360 0.3000 1.0
H H2 4 0.1940 0.5270 0.7508 1.0
H H3 4 0.2050 0.2500 0.4140 1.0
H H4 4 0.2820 0.1280 0.8310 1.0
H H5 4 0.2950 0.0940 0.1760 1.0
H H6 4 0.3380 0.1720 0.9580 1.0
H H7 4 0.3400 0.6930 0.2240 1.0
H H8 4 0.4430 0.6650 0.6640 1.0
C C9 4 0.1015 0.7283 0.0631 1.0
C C10 4 0.1836 0.6035 0.5725 1.0
C C11 4 0.1869 0.5302 0.4577 1.0
C C12 4 0.2560 0.1447 0.9131 1.0
C C13 4 0.2572 0.5342 0.6856 1.0
C C14 4 0.3726 0.6724 0.7194 1.0
N N15 4 0.0578 0.7095 0.9464 1.0
N N16 4 0.1113 0.6437 0.3822 1.0
Cl Cl17 4 0.4532 0.6185 0.8650 1.0
O O18 4 0.0670 0.6084 0.1444 1.0
]
|
[0.318,0.446,0.356,0.356,0.266,0.227,0.266,0.529,0.794,0.174,0.585,0.411,0.567,0.471,0.434,0.696,0.406,0.623,0.462,0.812,1.0,0.654,0.598,0.407,0.389,0.322,0.302,0.297,0.276,0.275,0.273,0.215,0.206,0.187,0.186,0.186,0.183,0.169,0.168,0.153]
|
COD
|
2205722
|
C8H4N4O2Zn
|
data_[Zn4H16C32N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9026]
_cell_length_b [17.0331]
_cell_length_c [10.4790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH4C8(N2O)2]
_chemical_formula_sum '[Zn4 H16 C32 N16 O8]'
_cell_volume [866.8015]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2020 0.6589 0.6478 1.0
H H1 4 0.1409 0.5753 0.4126 1.0
H H2 4 0.2350 0.1005 0.3779 1.0
H H3 4 0.3772 0.5228 0.8232 1.0
H H4 4 0.3934 0.2109 0.2845 1.0
C C5 4 0.2320 0.7241 0.3781 1.0
C C6 4 0.2660 0.0648 0.8384 1.0
C C7 4 0.2694 0.5805 0.3556 1.0
C C8 4 0.3541 0.6546 0.3239 1.0
C C9 4 0.3582 0.0954 0.3184 1.0
C C10 4 0.3736 0.5140 0.3035 1.0
C C11 4 0.4428 0.0216 0.2857 1.0
C C12 4 0.4550 0.1615 0.2635 1.0
N N13 4 0.0394 0.7007 0.0048 1.0
N N14 4 0.0498 0.6620 0.8998 1.0
N N15 4 0.1516 0.7274 0.4945 1.0
N N16 4 0.1706 0.7081 0.8176 1.0
O O17 4 0.0278 0.0654 0.8687 1.0
O O18 4 0.4103 0.1257 0.8369 1.0
]
|
[0.236,0.303,0.476,0.234,0.35,0.61,0.38,0.544,0.232,0.198,0.115,0.349,0.436,0.428,0.336,0.708,0.309,0.313,0.452,0.588,1.0,0.838,0.705,0.688,0.678,0.661,0.622,0.616,0.604,0.565,0.525,0.471,0.463,0.432,0.42,0.41,0.389,0.383,0.377,0.367]
|
COD
|
2223859
|
C6H6N2O2
|
data_[H24C24N8O8]
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 [3.8650]
_cell_length_b [6.6900]
_cell_length_c [24.9200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H3C3NO]
_chemical_formula_sum '[H24 C24 N8 O8]'
_cell_volume [644.3527]
_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 0.0001 0.7530 0.4589 1.0
H H1 4 0.0959 0.7714 0.9524 1.0
H H2 4 0.1049 0.5089 0.7357 1.0
H H3 4 0.1133 0.2406 0.1302 1.0
H H4 4 0.1955 0.1385 0.7883 1.0
H H5 4 0.2431 0.9861 0.2359 1.0
C C6 4 0.0035 0.1326 0.1140 1.0
C C7 4 0.0633 0.6393 0.4399 1.0
C C8 4 0.1405 0.0165 0.7699 1.0
C C9 4 0.1459 0.8493 0.8516 1.0
C C10 4 0.2013 0.6623 0.9360 1.0
C C11 4 0.2398 0.3310 0.3825 1.0
N N12 4 0.0843 0.4761 0.3563 1.0
N N13 4 0.2131 0.4918 0.4658 1.0
O O14 4 0.0298 0.4753 0.6289 1.0
O O15 4 0.2484 0.1514 0.3018 1.0
]
|
[0.268,0.216,0.298,0.306,0.158,0.484,0.296,0.319,0.189,0.478,0.971,0.439,0.299,0.351,0.352,0.4,0.539,0.58,0.559,0.152,1.0,0.797,0.671,0.568,0.544,0.505,0.394,0.29,0.283,0.273,0.229,0.219,0.213,0.198,0.181,0.174,0.165,0.162,0.145,0.136]
|
COD
|
2105856
|
C5H11NO2
|
data_[H44C20N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.2890]
_cell_length_b [6.4819]
_cell_length_c [5.6407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H11C5NO2]
_chemical_formula_sum '[H44 C20 N4 O8]'
_cell_volume [522.4409]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0263 0.0638 0.8333 1.0
H H1 8 0.0860 0.1290 0.3560 1.0
H H2 8 0.1108 0.5592 0.7266 1.0
H H3 8 0.1228 0.0608 0.9659 1.0
H H4 8 0.2490 0.6250 0.0440 1.0
H H5 4 0.0085 0.2500 0.4830 1.0
C C6 8 0.0930 0.0620 0.8133 1.0
C C7 4 0.0747 0.2500 0.4478 1.0
C C8 4 0.2073 0.7500 0.3420 1.0
C C9 4 0.2312 0.2500 0.6340 1.0
N N10 4 0.1229 0.2500 0.6792 1.0
O O11 4 0.1252 0.7500 0.2842 1.0
O O12 4 0.2388 0.7500 0.5471 1.0
]
|
[0.306,0.167,0.631,0.472,0.36,0.735,0.477,0.814,0.257,0.138,0.58,0.697,0.381,0.578,0.188,0.519,0.581,0.739,0.593,0.47,1.0,0.716,0.499,0.376,0.195,0.153,0.148,0.138,0.101,0.086,0.077,0.077,0.072,0.071,0.069,0.066,0.065,0.064,0.061,0.06]
|
COD
|
2104784
|
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 [5.6999]
_cell_length_b [5.7720]
_cell_length_c [12.1610]
_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 [400.0947]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0183 0.5939 0.6413 1.0
H H1 4 0.0996 0.8693 0.1017 1.0
H H2 4 0.1314 0.1855 0.6089 1.0
H H3 4 0.1822 0.5886 0.2378 1.0
H H4 4 0.1859 0.7630 0.6820 1.0
H H5 4 0.1879 0.6970 0.5667 1.0
H H6 4 0.2174 0.7083 0.0138 1.0
C C7 4 0.0833 0.9544 0.3586 1.0
C C8 4 0.1654 0.5449 0.1603 1.0
C C9 4 0.2175 0.7531 0.0898 1.0
N N10 4 0.1643 0.6468 0.6350 1.0
O O11 4 0.1127 0.7740 0.4147 1.0
O O12 4 0.2452 0.0745 0.3162 1.0
]
|
[0.236,0.326,0.39,0.348,0.37,0.615,0.346,0.346,0.515,0.358,0.515,0.525,0.425,0.191,0.635,0.3,0.503,0.461,0.547,0.447,1.0,0.933,0.543,0.495,0.292,0.284,0.201,0.199,0.183,0.171,0.164,0.157,0.156,0.144,0.122,0.097,0.09,0.087,0.082,0.079]
|
COD
|
2233355
|
C8H5NO6
|
data_[H10C16N2O12]
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 [7.0261]
_cell_length_b [7.4380]
_cell_length_c [8.5775]
_cell_angle_alpha [80.0900]
_cell_angle_beta [86.2200]
_cell_angle_gamma [75.3700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C8NO6]
_chemical_formula_sum '[H10 C16 N2 O12]'
_cell_volume [427.1372]
_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 0.1244 0.3648 0.5159 1.0
H H1 2 0.1383 0.0336 0.0570 1.0
H H2 2 0.1872 0.4150 0.0875 1.0
H H3 2 0.4080 0.1492 0.1997 1.0
H H4 2 0.4952 0.2710 0.7527 1.0
C C5 2 0.1809 0.7812 0.0882 1.0
C C6 2 0.2116 0.5298 0.6062 1.0
C C7 2 0.2929 0.4233 0.1433 1.0
C C8 2 0.3223 0.5954 0.1615 1.0
C C9 2 0.3856 0.5593 0.6930 1.0
C C10 2 0.4187 0.7332 0.7069 1.0
C C11 2 0.4265 0.2656 0.2113 1.0
C C12 2 0.4838 0.6123 0.2397 1.0
N N13 2 0.2911 0.8985 0.6320 1.0
O O14 2 0.0288 0.7626 0.0224 1.0
O O15 2 0.0615 0.6707 0.5939 1.0
O O16 2 0.1948 0.0122 0.7126 1.0
O O17 2 0.2226 0.9309 0.0974 1.0
O O18 2 0.2284 0.3833 0.5515 1.0
O O19 2 0.2958 0.9342 0.4891 1.0
]
|
[0.444,0.455,0.351,0.174,0.436,0.195,0.252,0.323,0.437,0.572,0.346,0.394,0.463,0.313,0.924,0.943,0.291,0.419,0.273,0.324,1.0,0.744,0.728,0.642,0.601,0.587,0.577,0.54,0.538,0.522,0.483,0.472,0.454,0.453,0.421,0.405,0.387,0.364,0.358,0.32]
|
COD
|
1560940
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7550]
_cell_length_b [8.9850]
_cell_length_c [13.0240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1024.4563]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2227 0.6906 0.0014 1.0
P P1 4 0.0095 0.0070 0.7049 1.0
P P2 4 0.1866 0.2461 0.4998 1.0
P P3 4 0.2537 0.0478 0.1647 1.0
P P4 4 0.2754 0.0522 0.8365 1.0
P P5 4 0.4922 0.5025 0.8254 1.0
O O6 4 0.0328 0.1859 0.9928 1.0
O O7 4 0.0832 0.6202 0.8492 1.0
O O8 4 0.0876 0.6146 0.1522 1.0
O O9 4 0.0899 0.0690 0.2062 1.0
O O10 4 0.1307 0.0993 0.7730 1.0
O O11 4 0.2103 0.0842 0.4987 1.0
O O12 4 0.2702 0.5951 0.3836 1.0
O O13 4 0.2777 0.1925 0.1007 1.0
O O14 4 0.2801 0.5910 0.6101 1.0
O O15 4 0.2950 0.1849 0.9128 1.0
O O16 4 0.3624 0.0803 0.2575 1.0
O O17 4 0.4116 0.0805 0.7645 1.0
O O18 4 0.4164 0.6162 0.1250 1.0
O O19 4 0.4235 0.6229 0.8855 1.0
]
|
[0.267,0.273,0.462,0.342,0.339,0.564,0.662,0.628,0.458,0.225,0.648,0.518,0.671,0.697,0.473,0.663,0.903,0.902,0.884,0.882,1.0,0.823,0.674,0.586,0.57,0.504,0.436,0.429,0.416,0.389,0.366,0.364,0.35,0.341,0.33,0.325,0.32,0.315,0.311,0.3]
|
COD
|
2214823
|
C16H12N2O4Zn
|
data_[Zn4H48C64N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8488]
_cell_length_b [21.5285]
_cell_length_c [13.5042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH12C16(NO2)2]
_chemical_formula_sum '[Zn4 H48 C64 N8 O16]'
_cell_volume [2552.5973]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1476 0.2500 1.0
H H1 8 0.0035 0.9728 0.8608 1.0
H H2 8 0.0148 0.5980 0.3816 1.0
H H3 8 0.1098 0.4540 0.5191 1.0
H H4 8 0.1550 0.0314 0.5504 1.0
H H5 8 0.1670 0.2985 0.4526 1.0
H H6 8 0.1783 0.3491 0.7904 1.0
C C7 8 0.0689 0.4916 0.4906 1.0
C C8 8 0.0971 0.0415 0.1349 1.0
C C9 8 0.1146 0.5825 0.3784 1.0
C C10 8 0.1626 0.4725 0.9285 1.0
C C11 8 0.1891 0.1792 0.4158 1.0
C C12 8 0.1907 0.0065 0.0808 1.0
C C13 8 0.2131 0.3859 0.8246 1.0
C C14 8 0.2371 0.2800 0.5031 1.0
N N15 8 0.1439 0.9053 0.6814 1.0
O O16 8 0.1047 0.2066 0.3448 1.0
O O17 8 0.2101 0.1222 0.4210 1.0
]
|
[0.197,0.197,0.299,0.179,0.382,0.399,0.523,0.571,0.379,0.616,0.255,0.653,0.775,0.493,0.439,0.399,0.33,0.239,0.536,0.756,1.0,0.507,0.504,0.468,0.43,0.364,0.357,0.351,0.323,0.278,0.273,0.263,0.257,0.253,0.222,0.212,0.191,0.187,0.182,0.177]
|
COD
|
2022903
|
B3CaH7O9
|
data_[Ca2B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3880]
_cell_length_b [6.4650]
_cell_length_c [8.0590]
_cell_angle_alpha [93.1410]
_cell_angle_beta [90.0780]
_cell_angle_gamma [103.3800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca(BO3)3]
_chemical_formula_sum '[Ca2 B6 O18]'
_cell_volume [323.2698]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.2458 0.0100 0.6265 1.0
B B1 2 0.1720 0.2950 0.3653 1.0
B B2 2 0.2942 0.9470 0.2623 1.0
B B3 2 0.4896 0.3100 0.1930 1.0
O O4 2 0.0380 0.6614 0.6788 1.0
O O5 2 0.1465 0.0610 0.3461 1.0
O O6 2 0.1886 0.8300 0.1184 1.0
O O7 2 0.2144 0.3460 0.5424 1.0
O O8 2 0.2161 0.1530 0.9021 1.0
O O9 2 0.3383 0.4110 0.2596 1.0
O O10 2 0.3406 0.5613 0.8965 1.0
O O11 2 0.3755 0.8209 0.3841 1.0
O O12 2 0.4910 0.1110 0.2132 1.0
]
|
[0.489,0.245,0.403,0.401,0.742,0.391,0.451,0.782,0.617,0.721,0.637,0.985,0.508,0.976,0.508,0.741,0.668,0.909,0.692,0.316,1.0,0.992,0.829,0.679,0.6,0.534,0.526,0.469,0.467,0.456,0.449,0.346,0.34,0.318,0.295,0.287,0.258,0.244,0.204,0.199]
|
COD
|
2021029
|
Cl4Zr
|
data_[Zr4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.2389]
_cell_length_b [7.3667]
_cell_length_c [11.9735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [ZrCl4]
_chemical_formula_sum '[Zr4 Cl16]'
_cell_volume [550.3033]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0767 0.3346 0.0001 1.0
Cl Cl1 4 0.0717 0.8628 0.6283 1.0
Cl Cl2 4 0.0931 0.3897 0.6132 1.0
Cl Cl3 4 0.2195 0.1316 0.8725 1.0
Cl Cl4 4 0.2492 0.6069 0.8848 1.0
]
|
[0.559,0.549,0.688,0.688,0.164,0.164,0.359,0.359,0.354,0.354,0.402,0.402,0.406,0.406,0.528,0.931,0.532,0.528,0.931,0.532,1.0,0.718,0.668,0.658,0.562,0.561,0.481,0.476,0.443,0.441,0.435,0.433,0.4,0.399,0.315,0.313,0.309,0.307,0.307,0.306]
|
COD
|
2221011
|
C2H12Br4HgN6
|
data_[Hg4H48C8Br16N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
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 [C2/c]
_cell_length_a [10.0350]
_cell_length_b [11.1640]
_cell_length_c [13.3580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgH12C2(Br2N3)2]
_chemical_formula_sum '[Hg4 H48 C8 Br16 N24]'
_cell_volume [1390.7426]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.2119 0.2500 1.0
H H1 8 0.0150 0.1650 0.9290 1.0
H H2 8 0.0490 0.4500 0.5940 1.0
H H3 8 0.0920 0.3180 0.5580 1.0
H H4 8 0.1310 0.4600 0.8780 1.0
H H5 8 0.1370 0.1730 0.8880 1.0
H H6 8 0.2220 0.3560 0.8640 1.0
C C7 8 0.0546 0.3215 0.8982 1.0
Br Br8 8 0.1109 0.1003 0.4291 1.0
Br Br9 8 0.1921 0.3627 0.2265 1.0
N N10 8 0.0515 0.3736 0.5829 1.0
N N11 8 0.0746 0.2072 0.9096 1.0
N N12 8 0.1440 0.3857 0.8665 1.0
]
|
[0.365,0.542,0.486,0.753,0.376,0.699,0.725,0.525,0.692,0.695,0.193,0.418,0.526,0.417,0.569,0.849,0.688,0.568,0.358,0.773,1.0,0.689,0.682,0.568,0.564,0.513,0.51,0.476,0.467,0.446,0.427,0.414,0.399,0.393,0.386,0.369,0.341,0.329,0.313,0.308]
|
COD
|
2237730
|
CH3FK2O4
|
data_[K4H6C2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4228]
_cell_length_b [7.1572]
_cell_length_c [7.4539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2H3CO4F]
_chemical_formula_sum '[K4 H6 C2 O8 F2]'
_cell_volume [279.2848]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2076 0.0030 0.7647 1.0
H H1 2 0.2650 0.2500 0.3360 1.0
H H2 2 0.2800 0.2500 0.1630 1.0
H H3 2 0.2920 0.7500 0.1320 1.0
C C4 2 0.3074 0.7500 0.3711 1.0
O O5 2 0.1656 0.7500 0.4790 1.0
O O6 2 0.1731 0.2500 0.2263 1.0
O O7 2 0.1828 0.7500 0.1888 1.0
O O8 2 0.4539 0.2500 0.5871 1.0
F F9 2 0.4966 0.7500 0.9904 1.0
]
|
[0.567,0.383,0.344,0.409,0.393,0.582,0.505,0.533,0.466,0.38,0.563,0.489,0.868,0.275,0.709,0.29,0.786,0.717,0.848,0.846,1.0,0.882,0.687,0.56,0.484,0.473,0.454,0.381,0.346,0.315,0.312,0.308,0.291,0.285,0.249,0.239,0.233,0.232,0.214,0.201]
|
COD
|
2233890
|
C4OS5
|
data_[C8S10O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pc]
_cell_length_a [3.9638]
_cell_length_b [11.0211]
_cell_length_c [8.8323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [C4S5O]
_chemical_formula_sum '[C8 S10 O2]'
_cell_volume [373.1095]
_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
[
C C0 2 0.3700 0.3137 0.5810 1.0
C C1 2 0.4201 0.2000 0.6361 1.0
C C2 2 0.7968 0.3375 0.8518 1.0
C C3 2 0.9857 0.1781 0.3637 1.0
S S4 2 0.0917 0.3317 0.3938 1.0
S S5 2 0.2007 0.0838 0.5169 1.0
S S6 2 0.5769 0.4311 0.6947 1.0
S S7 2 0.6939 0.1795 0.8209 1.0
S S8 2 0.7108 0.1325 0.2126 1.0
O O9 2 0.0283 0.3735 0.9824 1.0
]
|
[0.3,0.27,0.3,0.646,0.357,0.379,0.273,0.531,0.47,0.273,0.646,0.565,0.402,0.402,0.394,0.552,0.708,0.565,0.551,0.594,1.0,0.94,0.723,0.478,0.464,0.449,0.354,0.345,0.343,0.309,0.308,0.306,0.306,0.299,0.294,0.283,0.276,0.271,0.265,0.264]
|
COD
|
2020535
|
BGe2Li4
|
data_[Li12Ge6B3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4603]
_cell_length_b [4.4603]
_cell_length_c [18.3197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li4Ge2B]
_chemical_formula_sum '[Li12 Ge6 B3]'
_cell_volume [315.6292]
_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
[
Li Li0 3 0.0000 0.0000 0.5410 1.0
Li Li1 3 0.0000 0.0000 0.7006 1.0
Li Li2 3 0.0000 0.0000 0.8360 1.0
Li Li3 3 0.0000 0.0000 0.9967 1.0
Ge Ge4 3 0.0000 0.0000 0.2665 1.0
Ge Ge5 3 0.0000 0.0000 0.4069 1.0
B B6 3 0.0000 0.0000 0.1244 1.0
]
|
[0.71,0.336,0.479,0.838,0.525,0.991,0.374,0.563,0.854,0.699,0.494,0.494,0.861,0.943,0.838,0.791,0.9,0.787,-100,-100,1.0,0.699,0.676,0.575,0.547,0.464,0.31,0.304,0.236,0.204,0.051,0.05,0.033,0.032,0.025,0.025,0.018,0.018,-100,-100]
|
COD
|
2019946
|
C7H8N2S2
|
data_[H32C28S8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.2230]
_cell_length_b [7.1780]
_cell_length_c [19.7320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C7(SN)2]
_chemical_formula_sum '[H32 C28 S8 N8]'
_cell_volume [881.4027]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0023 0.8288 0.2231 1.0
H H1 4 0.0242 0.3537 0.5398 1.0
H H2 4 0.0599 0.3892 0.7806 1.0
H H3 4 0.0950 0.6626 0.9683 1.0
H H4 4 0.1240 0.3539 0.3857 1.0
H H5 4 0.1408 0.1679 0.5596 1.0
H H6 4 0.1680 0.7140 0.5020 1.0
H H7 4 0.1839 0.3634 0.6708 1.0
C C8 4 0.0053 0.2317 0.5588 1.0
C C9 4 0.0276 0.8383 0.7528 1.0
C C10 4 0.0459 0.3229 0.6813 1.0
C C11 4 0.0811 0.7490 0.8690 1.0
C C12 4 0.1372 0.2917 0.2871 1.0
C C13 4 0.2132 0.3060 0.3522 1.0
C C14 4 0.2322 0.7774 0.7370 1.0
S S15 4 0.1895 0.8023 0.4104 1.0
S S16 4 0.1915 0.2014 0.1511 1.0
N N17 4 0.0517 0.7902 0.3456 1.0
N N18 4 0.0675 0.7290 0.4722 1.0
]
|
[0.275,0.232,0.487,0.2,0.215,0.507,0.146,0.255,0.258,0.328,0.314,0.511,0.353,0.323,0.378,0.436,0.1,0.319,0.342,0.363,1.0,0.178,0.071,0.069,0.068,0.067,0.064,0.063,0.058,0.057,0.047,0.046,0.046,0.044,0.042,0.042,0.041,0.038,0.037,0.035]
|
COD
|
2014522
|
C3H8AgF3N2O3S
|
data_[Ag4H32C12S4N8O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7110]
_cell_length_b [10.0500]
_cell_length_c [10.2240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AgH8C3SN2(OF)3]
_chemical_formula_sum '[Ag4 H32 C12 S4 N8 O12 F12]'
_cell_volume [895.0657]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0472 0.7500 0.3202 1.0
H H1 8 0.0011 0.5076 0.2498 1.0
H H2 8 0.0282 0.6200 0.5704 1.0
H H3 8 0.1393 0.0025 0.5630 1.0
H H4 8 0.1436 0.5082 0.3234 1.0
C C5 8 0.0337 0.5249 0.5633 1.0
C C6 4 0.0604 0.2500 0.0307 1.0
S S7 4 0.1450 0.7500 0.9350 1.0
N N8 8 0.0457 0.5368 0.3239 1.0
O O9 8 0.1658 0.6296 0.8611 1.0
O O10 4 0.2145 0.7500 0.0624 1.0
F F11 8 0.1011 0.1442 0.9631 1.0
F F12 4 0.1409 0.2500 0.1396 1.0
]
|
[0.397,0.312,0.226,0.356,0.244,0.84,0.265,0.419,0.471,0.461,0.373,0.608,0.512,0.719,0.511,0.371,0.554,0.395,0.247,0.846,1.0,0.855,0.834,0.775,0.692,0.506,0.496,0.49,0.417,0.404,0.398,0.393,0.384,0.38,0.364,0.355,0.349,0.337,0.319,0.302]
|
COD
|
2103460
|
H8N2O8S2
|
data_[H16S4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
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 [6.1340]
_cell_length_b [7.9324]
_cell_length_c [9.4614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2662]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4SNO4]
_chemical_formula_sum '[H16 S4 N4 O16]'
_cell_volume [375.8776]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0050 0.2020 0.1960 1.0
H H1 4 0.0260 0.0370 0.1690 1.0
H H2 4 0.1700 0.5920 0.3180 1.0
H H3 4 0.1750 0.6380 0.4580 1.0
S S4 4 0.4236 0.1454 0.6374 1.0
N N5 4 0.0805 0.6147 0.3518 1.0
O O6 4 0.2402 0.0892 0.6752 1.0
O O7 4 0.2991 0.6518 0.7158 1.0
O O8 4 0.3412 0.2109 0.0255 1.0
O O9 4 0.4052 0.5187 0.0235 1.0
]
|
[0.833,0.719,0.704,0.88,0.976,0.845,0.435,0.882,0.666,0.982,0.944,0.996,0.634,0.777,0.793,0.596,0.996,0.418,0.805,0.652,1.0,0.954,0.887,0.874,0.859,0.824,0.821,0.787,0.786,0.773,0.722,0.706,0.691,0.685,0.684,0.678,0.67,0.647,0.633,0.609]
|
COD
|
1560910
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.9800]
_cell_length_b [8.7120]
_cell_length_c [8.9360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1010.4986]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2229 0.3101 1.0
P P1 8 0.1649 0.2633 0.9509 1.0
P P2 4 0.0000 0.1850 0.7449 1.0
P P3 4 0.1723 0.5000 0.5000 1.0
P P4 4 0.2020 0.0000 0.5000 1.0
O O5 8 0.0938 0.2852 0.8117 1.0
O O6 8 0.1130 0.2722 0.0954 1.0
O O7 8 0.1169 0.4181 0.3813 1.0
O O8 8 0.1483 0.0870 0.3835 1.0
O O9 8 0.2189 0.1092 0.9138 1.0
O O10 8 0.2474 0.3869 0.9175 1.0
O O11 4 0.0000 0.0317 0.8119 1.0
O O12 4 0.0000 0.2101 0.5818 1.0
]
|
[0.318,0.677,0.712,0.477,0.872,0.715,0.345,0.891,0.487,0.219,0.617,0.571,0.339,0.753,0.593,0.986,0.414,0.46,0.406,0.804,1.0,0.756,0.687,0.653,0.545,0.491,0.444,0.441,0.387,0.381,0.377,0.358,0.352,0.309,0.277,0.273,0.261,0.257,0.246,0.235]
|
COD
|
2211993
|
C6H9NO3
|
data_[H36C24N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6340]
_cell_length_b [10.3430]
_cell_length_c [9.1600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C6NO3]
_chemical_formula_sum '[H36 C24 N4 O12]'
_cell_volume [741.1195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0970 0.2025 0.9869 1.0
H H1 4 0.0976 0.1947 0.6130 1.0
H H2 4 0.1671 0.7499 0.9443 1.0
H H3 4 0.1689 0.0272 0.3400 1.0
H H4 4 0.3929 0.6528 0.4389 1.0
H H5 4 0.4065 0.0051 0.7166 1.0
H H6 4 0.4210 0.1379 0.9255 1.0
H H7 4 0.4377 0.0007 0.3360 1.0
H H8 4 0.4760 0.7345 0.0617 1.0
C C9 4 0.0215 0.1177 0.3863 1.0
C C10 4 0.0341 0.2256 0.5036 1.0
C C11 4 0.2274 0.6577 0.6408 1.0
C C12 4 0.3993 0.6184 0.6557 1.0
C C13 4 0.4676 0.6733 0.5486 1.0
C C14 4 0.4856 0.5322 0.7699 1.0
N N15 4 0.1305 0.7299 0.5152 1.0
O O16 4 0.1054 0.5588 0.1893 1.0
O O17 4 0.1712 0.0966 0.3842 1.0
O O18 4 0.1730 0.6272 0.7427 1.0
]
|
[0.237,0.306,0.225,0.228,0.382,0.379,0.442,0.206,0.126,0.409,0.429,0.229,0.445,0.327,0.252,0.43,0.551,0.316,0.484,0.494,1.0,0.817,0.714,0.699,0.617,0.567,0.479,0.421,0.391,0.362,0.256,0.237,0.217,0.217,0.206,0.18,0.167,0.163,0.161,0.157]
|
COD
|
2013712
|
C6H24CuN4O8S2
|
data_[Cu2H48C12S4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.0980]
_cell_length_b [15.5000]
_cell_length_c [7.2240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [CuH24C6S2(NO2)4]
_chemical_formula_sum '[Cu2 H48 C12 S4 N8 O16]'
_cell_volume [794.7773]
_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 0.5000 1.0
H H1 8 0.0100 0.0740 0.2090 1.0
H H2 8 0.0550 0.1997 0.3330 1.0
H H3 8 0.1240 0.5830 0.0810 1.0
H H4 8 0.1360 0.7932 0.2190 1.0
H H5 8 0.1790 0.9309 0.2550 1.0
H H6 4 0.1900 0.3270 0.0000 1.0
H H7 4 0.2110 0.7390 0.5000 1.0
C C8 8 0.0785 0.8211 0.3248 1.0
C C9 4 0.1869 0.7993 0.5000 1.0
S S10 4 0.0561 0.5639 0.5000 1.0
N N11 8 0.0713 0.9157 0.2939 1.0
O O12 8 0.0158 0.3974 0.3310 1.0
O O13 4 0.1909 0.5688 0.0000 1.0
O O14 4 0.2402 0.0512 0.0000 1.0
]
|
[0.15,0.279,0.274,0.746,0.255,0.386,0.42,0.349,0.734,0.307,0.588,0.625,0.51,0.38,0.59,0.127,0.561,0.796,0.606,0.308,1.0,0.862,0.838,0.742,0.725,0.7,0.627,0.618,0.603,0.584,0.582,0.533,0.532,0.526,0.497,0.488,0.481,0.473,0.471,0.467]
|
COD
|
2223574
|
C4H4Na2O6
|
data_[Na16H32C32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.0049]
_cell_length_b [13.0821]
_cell_length_c [10.1160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaH2C2O3]
_chemical_formula_sum '[Na16 H32 C32 O48]'
_cell_volume [1324.0337]
_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
[
Na Na0 8 0.0332 0.1269 0.4743 1.0
Na Na1 8 0.0396 0.6273 0.4481 1.0
H H2 8 0.0000 0.1980 0.7378 1.0
H H3 8 0.2069 0.6859 0.7090 1.0
H H4 8 0.2106 0.0306 0.8100 1.0
H H5 8 0.2286 0.5224 0.0042 1.0
C C6 8 0.1040 0.0031 0.2248 1.0
C C7 8 0.1858 0.6694 0.8032 1.0
C C8 8 0.1948 0.5531 0.8238 1.0
C C9 8 0.2146 0.2247 0.8938 1.0
O O10 8 0.0114 0.0579 0.2666 1.0
O O11 8 0.0536 0.7039 0.8332 1.0
O O12 8 0.0926 0.1977 0.8848 1.0
O O13 8 0.1297 0.5102 0.6031 1.0
O O14 8 0.1556 0.5294 0.9560 1.0
O O15 8 0.2450 0.7064 0.4685 1.0
]
|
[0.528,0.415,0.22,0.362,0.555,0.66,0.563,0.319,0.231,0.539,0.503,0.532,0.471,0.999,0.46,0.891,0.57,0.424,0.626,0.61,1.0,0.925,0.919,0.851,0.818,0.54,0.534,0.514,0.512,0.505,0.494,0.493,0.443,0.409,0.386,0.385,0.384,0.379,0.377,0.373]
|
COD
|
1546550
|
C14H20Br2O2
|
data_[H40C28Br4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0845]
_cell_length_b [5.3436]
_cell_length_c [17.0623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C7BrO]
_chemical_formula_sum '[H40 C28 Br4 O4]'
_cell_volume [741.6783]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0688 0.2477 0.7119 1.0
H H1 4 0.1682 0.1121 0.1150 1.0
H H2 4 0.1719 0.0478 0.2804 1.0
H H3 4 0.1757 0.0136 0.4358 1.0
H H4 4 0.2057 0.5707 0.3277 1.0
H H5 4 0.2223 0.7292 0.5464 1.0
H H6 4 0.2819 0.5838 0.6845 1.0
H H7 4 0.3118 0.0439 0.7306 1.0
H H8 4 0.3138 0.1358 0.8934 1.0
H H9 4 0.4178 0.2472 0.2962 1.0
C C10 4 0.0279 0.6709 0.0665 1.0
C C11 4 0.1048 0.0081 0.4617 1.0
C C12 4 0.1329 0.6624 0.0279 1.0
C C13 4 0.1709 0.1585 0.2351 1.0
C C14 4 0.1780 0.0047 0.1629 1.0
C C15 4 0.3093 0.0185 0.8490 1.0
C C16 4 0.3155 0.1603 0.7751 1.0
Br Br17 4 0.4899 0.7201 0.4017 1.0
O O18 4 0.0449 0.6694 0.6337 1.0
]
|
[0.297,0.372,0.395,0.297,0.684,0.461,0.458,0.587,0.395,0.796,0.684,0.606,0.227,0.612,0.389,0.218,0.375,0.994,0.259,0.268,1.0,0.805,0.595,0.476,0.433,0.412,0.384,0.372,0.372,0.37,0.354,0.327,0.32,0.302,0.294,0.281,0.279,0.276,0.272,0.259]
|
COD
|
2107297
|
F10RbY3
|
data_[Rb4Y12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.1976]
_cell_length_b [8.1976]
_cell_length_c [13.3840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [RbY3F10]
_chemical_formula_sum '[Rb4 Y12 F40]'
_cell_volume [778.9149]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.0000 0.2081 1.0
Rb Rb1 2 0.3333 0.6667 0.9517 1.0
Y Y2 6 0.0107 0.5054 0.6978 1.0
Y Y3 6 0.1736 0.3472 0.4576 1.0
F F4 12 0.0032 0.3396 0.3284 1.0
F F5 6 0.0435 0.5218 0.5225 1.0
F F6 6 0.1105 0.2210 0.9894 1.0
F F7 6 0.1832 0.3664 0.6334 1.0
F F8 6 0.2218 0.4436 0.1594 1.0
F F9 2 0.3333 0.6667 0.4128 1.0
F F10 2 0.3333 0.6667 0.7412 1.0
]
|
[0.491,0.296,0.581,0.581,0.535,0.535,0.609,0.903,0.316,0.316,0.593,0.749,0.593,0.749,0.81,0.81,0.844,0.97,0.844,0.97,1.0,0.966,0.811,0.809,0.564,0.55,0.526,0.512,0.446,0.441,0.371,0.337,0.335,0.324,0.281,0.274,0.26,0.255,0.234,0.232]
|
COD
|
2220904
|
C17H10N4O
|
data_[H40C68N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5520]
_cell_length_b [11.6870]
_cell_length_c [12.1980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C17N4O]
_chemical_formula_sum '[H40 C68 N16 O4]'
_cell_volume [1481.6917]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0645 0.1068 0.4491 1.0
H H1 8 0.1034 0.4043 0.5179 1.0
H H2 8 0.1174 0.0872 0.6445 1.0
H H3 8 0.1640 0.4777 0.6942 1.0
H H4 8 0.1790 0.1605 0.8220 1.0
C C5 8 0.0655 0.1864 0.4518 1.0
C C6 8 0.1028 0.2366 0.5619 1.0
C C7 8 0.1181 0.3551 0.5786 1.0
C C8 8 0.1265 0.1659 0.6542 1.0
C C9 8 0.1546 0.3991 0.6841 1.0
C C10 8 0.1636 0.2094 0.7610 1.0
C C11 8 0.1773 0.3265 0.7753 1.0
C C12 8 0.2135 0.3729 0.8858 1.0
C C13 4 0.0000 0.1727 0.2500 1.0
N N14 8 0.0325 0.2397 0.3544 1.0
N N15 8 0.2416 0.4101 0.9729 1.0
O O16 4 0.0000 0.0683 0.2500 1.0
]
|
[0.254,0.421,0.485,0.607,0.895,0.413,0.558,0.407,0.321,0.614,0.966,0.852,0.832,0.692,0.219,0.841,0.586,0.766,0.379,0.445,1.0,0.281,0.278,0.235,0.199,0.175,0.171,0.17,0.17,0.159,0.159,0.147,0.142,0.133,0.131,0.124,0.119,0.11,0.107,0.095]
|
COD
|
2230799
|
Ag2Co3HO12P3
|
data_[Co12Ag8P12H4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ag 1.9300 1.6000 1.0867
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 [Ima2]
_cell_length_a [12.9814]
_cell_length_b [6.5948]
_cell_length_c [10.7062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Co3Ag2P3HO12]
_chemical_formula_sum '[Co12 Ag8 P12 H4 O48]'
_cell_volume [916.5550]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8 0.1363 0.2491 0.2082 1.0
Co Co1 4 0.0000 0.0000 0.9568 1.0
Ag Ag2 4 0.0000 0.0000 0.4623 1.0
Ag Ag3 4 0.2500 0.6121 0.9862 1.0
P P4 8 0.0731 0.7430 0.2066 1.0
P P5 4 0.2500 0.0926 0.9561 1.0
H H6 8 0.2103 0.5633 0.7635 0.5
O O7 8 0.0017 0.2234 0.8204 1.0
O O8 8 0.0039 0.2072 0.1002 1.0
O O9 8 0.1344 0.5558 0.1740 1.0
O O10 8 0.1489 0.5787 0.7349 1.0
O O11 8 0.1546 0.9591 0.9551 1.0
O O12 4 0.2500 0.2337 0.0736 1.0
O O13 4 0.2500 0.2384 0.8410 1.0
]
|
[0.487,0.487,0.827,0.671,0.372,0.305,0.896,0.749,0.856,0.671,0.487,0.509,0.352,0.56,0.872,0.653,0.801,0.473,0.856,0.702,1.0,0.954,0.924,0.919,0.746,0.736,0.462,0.413,0.41,0.338,0.319,0.29,0.219,0.185,0.185,0.171,0.169,0.165,0.152,0.148]
|
COD
|
2202927
|
C32H36Sn
|
data_[Sn2H72C64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [13.4000]
_cell_length_b [13.4000]
_cell_length_c [8.2000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Sn(H9C8)4]
_chemical_formula_sum '[Sn2 H72 C64]'
_cell_volume [1472.3920]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.0000 0.5000 1.0
H H1 8 0.0113 0.7690 0.4553 1.0
H H2 8 0.0138 0.1504 0.7866 1.0
H H3 8 0.0230 0.5899 0.2359 1.0
H H4 8 0.0488 0.2733 0.9876 1.0
H H5 8 0.0615 0.5972 0.4160 1.0
H H6 8 0.0694 0.6357 0.7752 1.0
H H7 8 0.1309 0.2299 0.1038 1.0
H H8 8 0.1561 0.3198 0.9887 1.0
H H9 8 0.2021 0.7030 0.0994 1.0
C C10 8 0.0550 0.7895 0.3738 1.0
C C11 8 0.0719 0.8915 0.3500 1.0
C C12 8 0.0783 0.6086 0.3038 1.0
C C13 8 0.0814 0.1381 0.7702 1.0
C C14 8 0.1017 0.7189 0.2785 1.0
C C15 8 0.1187 0.2590 0.9988 1.0
C C16 8 0.1501 0.1877 0.8684 1.0
C C17 8 0.1686 0.7507 0.1610 1.0
]
|
[0.204,0.141,0.204,0.233,0.331,0.292,0.104,0.384,0.283,0.413,0.48,0.681,0.292,0.435,0.48,0.204,0.204,0.413,0.391,0.419,1.0,0.757,0.697,0.587,0.368,0.304,0.287,0.268,0.243,0.236,0.224,0.218,0.214,0.204,0.201,0.197,0.196,0.194,0.183,0.183]
|
COD
|
2204698
|
C10H10Br2CdN2S2
|
data_[Cd8H80C80S16Br16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [13.0500]
_cell_length_b [28.5210]
_cell_length_c [8.0650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [CdH10C10S2(BrN)2]
_chemical_formula_sum '[Cd8 H80 C80 S16 Br16 N16]'
_cell_volume [3001.7853]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.0000 0.0000 0.6030 1.0
H H1 16 0.0012 0.3439 0.3167 1.0
H H2 16 0.0020 0.0988 0.3315 1.0
H H3 16 0.0105 0.1801 0.3221 1.0
H H4 16 0.1120 0.4663 0.4289 1.0
H H5 16 0.1241 0.3060 0.4510 1.0
C C6 16 0.0373 0.4080 0.3560 1.0
C C7 16 0.0548 0.1137 0.2749 1.0
C C8 16 0.0599 0.1622 0.2684 1.0
C C9 16 0.1135 0.4337 0.4343 1.0
C C10 16 0.1223 0.3386 0.4478 1.0
S S11 16 0.0693 0.0700 0.7563 1.0
Br Br12 16 0.0924 0.2244 0.6798 1.0
N N13 16 0.0466 0.3608 0.3659 1.0
]
|
[0.866,0.912,0.8,0.892,0.8,0.892,0.529,0.641,0.529,0.579,0.499,0.945,0.568,0.747,0.611,0.611,0.945,0.357,0.297,0.457,1.0,0.993,0.945,0.893,0.759,0.735,0.647,0.637,0.557,0.538,0.538,0.527,0.517,0.514,0.505,0.481,0.475,0.472,0.451,0.397]
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.