Dataset Viewer
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
|
2236966
|
C4H6CuN8
|
data_[Cu2H12C8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1310]
_cell_length_b [9.6301]
_cell_length_c [7.2162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH6(CN2)4]
_chemical_formula_sum '[Cu2 H12 C8 N16]'
_cell_volume [453.4735]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.2810 0.6620 0.5900 1.0
H H2 4 0.2830 0.5830 0.4280 1.0
H H3 4 0.3510 0.5280 0.6290 1.0
C C4 4 0.1250 0.2061 0.4074 1.0
C C5 4 0.2567 0.5070 0.0168 1.0
N N6 4 0.0903 0.1789 0.9206 1.0
N N7 4 0.1511 0.0777 0.3688 1.0
N N8 4 0.2685 0.5835 0.5449 1.0
N N9 4 0.3460 0.5905 0.1341 1.0
]
|
[0.205,0.297,0.368,0.193,0.613,0.255,0.254,0.344,0.255,0.345,0.391,0.665,0.365,0.773,0.486,0.446,0.368,0.504,0.54,0.351,1.0,0.662,0.454,0.379,0.377,0.36,0.352,0.352,0.349,0.333,0.322,0.319,0.317,0.295,0.294,0.291,0.278,0.276,0.267,0.259]
|
COD
|
2229539
|
AgO3P
|
data_[Ag8P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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 [7.3278]
_cell_length_b [6.0667]
_cell_length_c [13.6182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgPO3]
_chemical_formula_sum '[Ag8 P8 O24]'
_cell_volume [529.5260]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2599 0.1024 0.0302 1.0
Ag Ag1 4 0.4850 0.1653 0.3727 1.0
P P2 4 0.0685 0.6142 0.8885 1.0
P P3 4 0.2586 0.6823 0.2723 1.0
O O4 4 0.0314 0.7003 0.4471 1.0
O O5 4 0.0670 0.6980 0.7761 1.0
O O6 4 0.1375 0.5321 0.1640 1.0
O O7 4 0.2575 0.0256 0.4528 1.0
O O8 4 0.3705 0.5422 0.3749 1.0
O O9 4 0.3820 0.6554 0.7465 1.0
]
|
[0.368,0.526,0.288,0.44,0.334,0.772,0.505,0.517,0.274,0.897,0.799,0.614,0.924,0.605,0.623,0.573,0.549,0.554,0.605,0.499,1.0,0.942,0.519,0.502,0.466,0.389,0.388,0.278,0.272,0.266,0.249,0.228,0.225,0.211,0.209,0.201,0.197,0.196,0.195,0.191]
|
COD
|
2211680
|
C12H16N3O2
|
data_[H64C48N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.2050]
_cell_length_b [10.4520]
_cell_length_c [11.0310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16C12N3O2]
_chemical_formula_sum '[H64 C48 N12 O8]'
_cell_volume [1228.3063]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0149 0.1243 0.9607 1.0
H H1 8 0.0582 0.2497 0.9084 1.0
H H2 8 0.1015 0.4901 0.9275 1.0
H H3 8 0.1113 0.2920 0.4324 1.0
H H4 8 0.1581 0.1497 0.9834 1.0
H H5 8 0.1632 0.2261 0.7324 1.0
H H6 8 0.1684 0.0898 0.6749 1.0
H H7 8 0.2487 0.3794 0.1853 1.0
C C8 8 0.0601 0.4654 0.3534 1.0
C C9 8 0.0652 0.3338 0.3582 1.0
C C10 8 0.0664 0.0921 0.8004 1.0
C C11 8 0.0752 0.1602 0.9247 1.0
C C12 8 0.1721 0.1362 0.7510 1.0
C C13 4 0.0000 0.1231 0.2500 1.0
C C14 4 0.0000 0.2642 0.2500 1.0
N N15 8 0.0872 0.0490 0.3291 1.0
N N16 4 0.0000 0.4658 0.7500 1.0
O O17 8 0.1847 0.0863 0.4167 1.0
]
|
[0.359,0.265,0.551,0.394,0.29,0.703,0.265,0.261,0.583,0.427,0.421,0.529,0.702,0.48,0.185,0.439,0.267,0.614,0.542,0.421,1.0,0.357,0.164,0.152,0.143,0.131,0.128,0.122,0.117,0.112,0.11,0.106,0.104,0.102,0.086,0.081,0.078,0.075,0.071,0.066]
|
COD
|
2013765
|
C6H12O4
|
data_[H24C12O8]
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/c]
_cell_length_a [5.9194]
_cell_length_b [5.9245]
_cell_length_c [10.5821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H6C3O2]
_chemical_formula_sum '[H24 C12 O8]'
_cell_volume [370.0515]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0590 0.2300 0.1060 1.0
H H1 4 0.0980 0.3010 0.8673 1.0
H H2 4 0.2430 0.0510 0.1050 1.0
H H3 4 0.2760 0.2520 0.1980 1.0
H H4 4 0.2830 0.1090 0.8691 1.0
H H5 4 0.3320 0.3550 0.8210 1.0
C C6 4 0.2210 0.2074 0.1147 1.0
C C7 4 0.2575 0.2731 0.8805 1.0
C C8 4 0.3386 0.3369 0.0153 1.0
O O9 4 0.2986 0.4300 0.5435 1.0
O O10 4 0.4250 0.2934 0.4560 1.0
]
|
[0.187,0.336,0.335,0.166,0.167,0.26,0.426,0.379,0.251,0.605,0.675,0.563,0.558,0.847,0.548,0.509,0.249,0.57,0.416,0.546,1.0,0.476,0.471,0.369,0.367,0.341,0.266,0.245,0.226,0.189,0.162,0.158,0.154,0.153,0.136,0.135,0.131,0.131,0.114,0.114]
|
COD
|
2218470
|
C11H11NO3
|
data_[H44C44N4O12]
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 [7.0514]
_cell_length_b [9.3852]
_cell_length_c [14.6024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H11C11NO3]
_chemical_formula_sum '[H44 C44 N4 O12]'
_cell_volume [966.3693]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0596 0.6643 0.9486 1.0
H H1 8 0.0721 0.1647 0.2030 1.0
H H2 8 0.1034 0.1646 0.4610 1.0
H H3 8 0.2280 0.5026 0.8088 1.0
H H4 8 0.2434 0.1260 0.9475 1.0
H H5 4 0.0358 0.7500 0.7177 1.0
C C6 8 0.2072 0.1266 0.6320 1.0
C C7 8 0.2194 0.1760 0.7285 1.0
C C8 8 0.2281 0.0987 0.8090 1.0
C C9 8 0.2372 0.1757 0.8909 1.0
C C10 4 0.0026 0.7500 0.7829 1.0
C C11 4 0.1335 0.7500 0.9315 1.0
C C12 4 0.1763 0.2500 0.4796 1.0
N N13 4 0.2007 0.2500 0.5785 1.0
O O14 8 0.2012 0.0065 0.6017 1.0
O O15 4 0.1723 0.7500 0.8367 1.0
]
|
[0.28,0.308,0.21,0.289,0.58,0.324,0.393,0.576,0.287,0.271,0.494,0.187,0.574,0.124,0.543,0.426,0.912,0.348,0.783,0.435,1.0,0.229,0.212,0.176,0.14,0.135,0.121,0.106,0.104,0.104,0.1,0.071,0.069,0.068,0.062,0.057,0.053,0.053,0.049,0.047]
|
COD
|
2233580
|
C14H18Cl2N2O2
|
data_[H18C14N2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1050]
_cell_length_b [6.8760]
_cell_length_c [10.5490]
_cell_angle_alpha [97.7350]
_cell_angle_beta [93.2140]
_cell_angle_gamma [90.5120]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C7NClO]
_chemical_formula_sum '[H18 C14 N2 Cl2 O2]'
_cell_volume [366.2936]
_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 0.0476 0.5923 0.8477 1.0
H H1 2 0.0520 0.0909 0.2326 1.0
H H2 2 0.1498 0.0214 0.8748 1.0
H H3 2 0.1645 0.8559 0.3393 1.0
H H4 2 0.2956 0.7077 0.6860 1.0
H H5 2 0.3186 0.5232 0.3534 1.0
H H6 2 0.3238 0.2610 0.4710 1.0
H H7 2 0.3385 0.5073 0.8437 1.0
H H8 2 0.4926 0.8174 0.7966 1.0
C C9 2 0.0022 0.3420 0.5711 1.0
C C10 2 0.1331 0.9529 0.7859 1.0
C C11 2 0.1885 0.5137 0.4133 1.0
C C12 2 0.1922 0.3575 0.4830 1.0
C C13 2 0.2010 0.0948 0.6953 1.0
C C14 2 0.2360 0.6281 0.8632 1.0
C C15 2 0.3081 0.7737 0.7756 1.0
N N16 2 0.0077 0.8138 0.3547 1.0
Cl Cl17 2 0.2997 0.7273 0.0288 1.0
O O18 2 0.4276 0.1286 0.6721 1.0
]
|
[0.273,0.253,0.21,0.355,0.261,0.457,0.337,0.451,0.293,0.532,0.609,0.428,0.567,0.495,0.24,0.422,0.908,0.461,0.37,0.426,1.0,0.783,0.467,0.365,0.322,0.319,0.318,0.306,0.288,0.276,0.255,0.242,0.225,0.22,0.216,0.204,0.203,0.202,0.199,0.185]
|
COD
|
2107524
|
O3PbTi
|
data_[Ti1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.9211]
_cell_length_b [3.9211]
_cell_length_c [4.1025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TiPbO3]
_chemical_formula_sum '[Ti1 Pb1 O3]'
_cell_volume [63.0760]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.5000 0.5000 0.5325 1.0
Pb Pb1 1 0.0000 0.0000 0.0000 1.0
O O2 2 0.0000 0.5000 0.5960 1.0
O O3 1 0.5000 0.5000 0.0960 1.0
]
|
[0.732,0.75,0.634,0.634,0.732,0.619,0.619,0.814,0.936,0.814,0.849,0.849,0.853,0.936,0.762,0.899,0.762,0.899,0.802,0.785,1.0,0.982,0.968,0.903,0.897,0.89,0.884,0.846,0.797,0.789,0.767,0.744,0.724,0.676,0.667,0.578,0.553,0.529,0.52,0.518]
|
COD
|
2223367
|
C18H20N4
|
data_[H80C72N16]
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 [Aea2]
_cell_length_a [9.9777]
_cell_length_b [18.8351]
_cell_length_c [7.6963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [H10C9N2]
_chemical_formula_sum '[H80 C72 N16]'
_cell_volume [1446.3732]
_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 0.0200 0.1663 0.5221 1.0
H H1 8 0.0244 0.0402 0.3562 1.0
H H2 8 0.0455 0.1891 0.3246 1.0
H H3 8 0.0628 0.1932 0.8602 1.0
H H4 8 0.0663 0.4765 0.2521 1.0
H H5 8 0.1692 0.1678 0.4462 1.0
H H6 8 0.2034 0.0728 0.1173 1.0
H H7 8 0.2273 0.3697 0.2555 1.0
H H8 8 0.2407 0.2531 0.1516 1.0
H H9 8 0.2444 0.0095 0.9907 1.0
C C10 8 0.0063 0.3196 0.4391 1.0
C C11 8 0.0175 0.3898 0.4933 1.0
C C12 8 0.0813 0.1909 0.4431 1.0
C C13 8 0.0956 0.2677 0.4993 1.0
C C14 8 0.1152 0.4080 0.6159 1.0
C C15 8 0.1682 0.0310 0.0540 1.0
C C16 8 0.1959 0.2874 0.6138 1.0
C C17 8 0.2050 0.3571 0.6743 1.0
C C18 4 0.0000 0.0000 0.2796 1.0
C C19 4 0.0000 0.0000 0.8286 1.0
N N20 8 0.0712 0.0564 0.9250 1.0
N N21 8 0.1213 0.4793 0.6833 1.0
]
|
[0.41,0.225,0.209,0.348,0.278,0.355,0.882,0.4,0.583,0.289,0.484,0.424,0.451,0.639,0.458,0.654,0.592,0.915,0.692,0.692,1.0,0.811,0.53,0.418,0.406,0.302,0.253,0.248,0.226,0.211,0.204,0.19,0.187,0.184,0.16,0.158,0.146,0.145,0.13,0.126]
|
COD
|
2200303
|
CF3LiO3S
|
data_[Li4C4S4O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [10.0994]
_cell_length_b [5.0410]
_cell_length_c [9.5320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCS(OF)3]
_chemical_formula_sum '[Li4 C4 S4 O12 F12]'
_cell_volume [485.2743]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1010 0.1123 0.0906 1.0
C C1 4 0.3390 0.7386 0.3984 1.0
S S2 4 0.1761 0.6075 0.9081 1.0
O O3 4 0.0912 0.6728 0.4469 1.0
O O4 4 0.1478 0.5082 0.7701 1.0
O O5 4 0.1915 0.0895 0.5157 1.0
F F6 4 0.3366 0.5468 0.3045 1.0
F F7 4 0.3723 0.6362 0.5221 1.0
F F8 4 0.4276 0.5838 0.8631 1.0
]
|
[0.837,0.277,0.626,0.222,0.221,0.854,0.277,0.422,0.569,0.395,0.195,0.583,0.457,0.583,0.626,0.511,0.415,0.616,0.866,0.642,1.0,0.824,0.646,0.476,0.453,0.428,0.396,0.395,0.313,0.262,0.245,0.224,0.214,0.209,0.193,0.193,0.188,0.182,0.176,0.172]
|
COD
|
2014308
|
B2O6PbZn2
|
data_[Zn8B8Pb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [4.9674]
_cell_length_b [11.1709]
_cell_length_c [10.5987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Zn2B2PbO6]
_chemical_formula_sum '[Zn8 B8 Pb4 O24]'
_cell_volume [588.1253]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1769 0.0017 0.3500 1.0
B B1 8 0.1894 0.6023 0.5837 1.0
Pb Pb2 4 0.2500 0.2500 0.0647 1.0
O O3 8 0.0832 0.1277 0.9122 1.0
O O4 8 0.1574 0.6227 0.9784 1.0
O O5 8 0.1893 0.5539 0.1883 1.0
]
|
[0.186,0.852,0.451,0.624,0.957,0.879,0.692,0.368,0.441,0.645,0.41,0.219,0.453,0.728,0.552,0.722,0.482,0.457,0.687,0.872,1.0,0.931,0.79,0.707,0.686,0.667,0.585,0.557,0.528,0.507,0.456,0.388,0.378,0.329,0.327,0.305,0.294,0.293,0.292,0.262]
|
COD
|
2221946
|
C8H9NS
|
data_[H36C32S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7170]
_cell_length_b [10.2670]
_cell_length_c [10.1000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8SN]
_chemical_formula_sum '[H36 C32 S4 N4]'
_cell_volume [793.9419]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1887 0.7103 1.0
H H1 4 0.0260 0.6037 0.9086 1.0
H H2 4 0.1589 0.6352 0.4492 1.0
H H3 4 0.2535 0.2317 0.8414 1.0
H H4 4 0.2989 0.5927 0.6604 1.0
H H5 4 0.3710 0.1115 0.5210 1.0
H H6 4 0.4303 0.1065 0.2079 1.0
H H7 4 0.4471 0.6786 0.9827 1.0
H H8 4 0.4729 0.1686 0.6522 1.0
C C9 4 0.1099 0.0176 0.7347 1.0
C C10 4 0.1933 0.0438 0.8726 1.0
C C11 4 0.2072 0.5535 0.4693 1.0
C C12 4 0.2661 0.1656 0.9048 1.0
C C13 4 0.2927 0.5286 0.5949 1.0
C C14 4 0.3569 0.1902 0.0294 1.0
C C15 4 0.3695 0.0916 0.1239 1.0
C C16 4 0.4466 0.1803 0.5575 1.0
S S17 4 0.1332 0.6268 0.1603 1.0
N N18 4 0.0243 0.1145 0.6715 1.0
]
|
[0.282,0.471,0.438,0.288,0.179,0.366,0.328,0.245,0.398,0.328,0.388,0.45,0.337,0.569,0.551,0.438,0.424,0.447,0.197,0.623,1.0,0.382,0.377,0.363,0.323,0.259,0.257,0.239,0.225,0.218,0.188,0.186,0.186,0.178,0.165,0.148,0.146,0.142,0.132,0.131]
|
COD
|
2200351
|
C8H8BrNO
|
data_[H32C32Br4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [21.9206]
_cell_length_b [7.3583]
_cell_length_c [5.0596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H8C8BrNO]
_chemical_formula_sum '[H32 C32 Br4 N4 O4]'
_cell_volume [816.1051]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0057 0.8948 0.4131 1.0
H H1 4 0.0085 0.7234 0.5695 1.0
H H2 4 0.0784 0.1283 0.4571 1.0
H H3 4 0.1006 0.3875 0.1731 1.0
H H4 4 0.1074 0.5716 0.3264 1.0
H H5 4 0.1585 0.5091 0.1297 1.0
H H6 4 0.1628 0.2468 0.6562 1.0
H H7 4 0.1739 0.8087 0.1252 1.0
C C8 4 0.0744 0.8895 0.6552 1.0
C C9 4 0.0834 0.6078 0.9410 1.0
C C10 4 0.0978 0.0615 0.5887 1.0
C C11 4 0.1041 0.7922 0.8620 1.0
C C12 4 0.1154 0.5102 0.1626 1.0
C C13 4 0.1477 0.1345 0.7094 1.0
C C14 4 0.1546 0.8710 0.9887 1.0
C C15 4 0.1759 0.0389 0.9135 1.0
Br Br16 4 0.2443 0.1421 0.0902 1.0
N N17 4 0.0232 0.8284 0.5306 1.0
O O18 4 0.0413 0.5319 0.8267 1.0
]
|
[0.85,0.85,0.623,0.623,0.333,0.67,0.09,0.09,0.405,0.405,0.141,0.141,0.677,0.84,0.677,0.456,0.55,0.456,0.84,0.75,1.0,0.995,0.994,0.991,0.912,0.68,0.64,0.637,0.547,0.531,0.48,0.474,0.439,0.425,0.424,0.423,0.415,0.413,0.408,0.402]
|
COD
|
2220722
|
C4H5N3O2
|
data_[H20C16N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8823]
_cell_length_b [17.4990]
_cell_length_c [8.9344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3166]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C4N3O2]
_chemical_formula_sum '[H20 C16 N12 O8]'
_cell_volume [588.1197]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1200 0.1787 0.9900 1.0
H H1 4 0.1390 0.1865 0.4710 1.0
H H2 4 0.2228 0.0590 0.1700 1.0
H H3 4 0.3838 0.5296 0.2944 1.0
H H4 4 0.4097 0.0295 0.3358 1.0
C C5 4 0.0182 0.7055 0.5886 1.0
C C6 4 0.2651 0.6854 0.7191 1.0
C C7 4 0.3882 0.0224 0.2273 1.0
C C8 4 0.4067 0.6106 0.7769 1.0
N N9 4 0.0020 0.2192 0.4050 1.0
N N10 4 0.2203 0.6916 0.2231 1.0
N N11 4 0.3846 0.7499 0.7995 1.0
O O12 4 0.2608 0.5546 0.6828 1.0
O O13 4 0.3678 0.1011 0.6045 1.0
]
|
[0.308,0.112,0.265,0.269,0.235,0.866,0.317,0.228,0.379,0.303,0.363,0.463,0.31,0.579,0.414,0.467,0.543,0.569,0.711,0.994,1.0,0.73,0.686,0.225,0.189,0.183,0.18,0.166,0.157,0.155,0.112,0.108,0.108,0.104,0.102,0.075,0.075,0.072,0.072,0.071]
|
COD
|
2220098
|
Ag2O7P2Pd
|
data_[Ag8P8Pd4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.7390]
_cell_length_b [5.7177]
_cell_length_c [8.1870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ag2P2PdO7]
_chemical_formula_sum '[Ag8 P8 Pd4 O28]'
_cell_volume [657.9070]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.2343 0.1411 0.2940 1.0
P P1 8 0.1012 0.3445 0.8422 1.0
Pd Pd2 4 0.0000 0.0000 0.0000 1.0
O O3 8 0.1031 0.2047 0.0045 1.0
O O4 8 0.1051 0.1859 0.6943 1.0
O O5 8 0.1800 0.4774 0.4041 1.0
O O6 4 0.0000 0.4744 0.7500 1.0
]
|
[0.559,0.562,0.791,0.359,0.893,0.611,0.862,0.376,0.97,0.601,0.743,0.75,0.774,0.578,0.791,0.445,0.966,0.577,0.817,0.955,1.0,0.738,0.445,0.434,0.419,0.379,0.351,0.348,0.324,0.322,0.296,0.288,0.231,0.212,0.21,0.198,0.192,0.189,0.18,0.177]
|
COD
|
2223128
|
C6H5I2N
|
data_[H20C24I8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.3870]
_cell_length_b [10.9626]
_cell_length_c [16.9778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H5C6I2N]
_chemical_formula_sum '[H20 C24 I8 N4]'
_cell_volume [816.5121]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0019 0.6558 0.8761 1.0
H H1 4 0.0430 0.7040 0.0100 1.0
H H2 4 0.1028 0.1818 0.0747 1.0
H H3 4 0.1107 0.5210 0.7753 1.0
H H4 4 0.1900 0.6260 0.0620 1.0
C C5 4 0.0193 0.6141 0.4156 1.0
C C6 4 0.0904 0.5342 0.4757 1.0
C C7 4 0.1216 0.5877 0.8865 1.0
C C8 4 0.1311 0.5926 0.3407 1.0
C C9 4 0.1876 0.5075 0.8256 1.0
C C10 4 0.2299 0.5690 0.9630 1.0
I I11 4 0.0151 0.7145 0.2502 1.0
I I12 4 0.0789 0.0734 0.9113 1.0
N N13 4 0.1721 0.6552 0.0212 1.0
]
|
[0.285,0.289,0.586,0.295,0.295,0.295,0.214,0.251,0.368,0.457,0.586,0.493,0.493,0.558,0.509,0.509,0.471,0.509,0.509,0.414,1.0,0.818,0.681,0.625,0.623,0.618,0.555,0.534,0.524,0.523,0.509,0.439,0.433,0.43,0.426,0.424,0.374,0.367,0.359,0.356]
|
COD
|
2013842
|
C4H4CrO10Rb
|
data_[Rb2Cr2H8C8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6390]
_cell_length_b [7.3130]
_cell_length_c [10.0780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbCrH4(C2O5)2]
_chemical_formula_sum '[Rb2 Cr2 H8 C8 O20]'
_cell_volume [488.8461]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.5000 0.5000 1.0
Cr Cr1 2 0.0000 0.0000 0.0000 1.0
H H2 8 0.1650 0.4150 0.8980 1.0
C C3 8 0.1269 0.1066 0.7531 1.0
O O4 8 0.0646 0.1777 0.8628 1.0
O O5 8 0.1832 0.1923 0.6590 1.0
O O6 4 0.2128 0.5000 0.9377 1.0
]
|
[0.319,0.46,0.587,0.694,0.901,0.65,0.722,0.403,0.967,0.901,0.46,0.415,0.422,0.575,0.939,0.9,0.587,0.5,0.968,0.697,1.0,0.88,0.868,0.822,0.763,0.719,0.681,0.675,0.567,0.506,0.503,0.501,0.456,0.442,0.437,0.396,0.381,0.379,0.348,0.34]
|
COD
|
2206575
|
BrOSc
|
data_[Sc2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.5505]
_cell_length_b [3.9543]
_cell_length_c [8.7000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [ScBrO]
_chemical_formula_sum '[Sc2 Br2 O2]'
_cell_volume [122.1458]
_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
[
Sc Sc0 2 0.0000 0.5000 0.6066 1.0
Br Br1 2 0.0000 0.0000 0.1676 1.0
O O2 2 0.0000 0.0000 0.5321 1.0
]
|
[0.51,0.275,0.361,0.571,0.516,0.793,0.637,0.643,0.943,0.342,0.53,0.829,0.643,0.394,0.584,0.805,0.377,0.912,0.948,0.461,1.0,0.854,0.679,0.668,0.52,0.516,0.513,0.343,0.291,0.272,0.258,0.256,0.235,0.22,0.192,0.188,0.186,0.185,0.183,0.177]
|
COD
|
2009175
|
C9H8O2S
|
data_[H64C72S8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.2200]
_cell_length_b [4.1574]
_cell_length_c [17.2303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C9SO2]
_chemical_formula_sum '[H64 C72 S8 O16]'
_cell_volume [1619.9790]
_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 0.0276 0.3200 0.4861 1.0
H H1 8 0.0488 0.0284 0.2524 1.0
H H2 8 0.0588 0.0661 0.8945 1.0
H H3 8 0.1218 0.0653 0.1858 1.0
H H4 8 0.1400 0.6437 0.5127 1.0
H H5 8 0.2105 0.4403 0.4888 1.0
H H6 8 0.2145 0.2478 0.3336 1.0
H H7 8 0.2460 0.0670 0.1221 1.0
C C8 8 0.0666 0.3185 0.6117 1.0
C C9 8 0.0813 0.0927 0.8001 1.0
C C10 8 0.0875 0.1472 0.8845 1.0
C C11 8 0.1204 0.1697 0.6968 1.0
C C12 8 0.1232 0.2172 0.7861 1.0
C C13 8 0.1358 0.3209 0.9548 1.0
C C14 8 0.1711 0.3901 0.8555 1.0
C C15 8 0.1776 0.4419 0.9407 1.0
C C16 8 0.2136 0.4858 0.3322 1.0
S S17 8 0.1866 0.3675 0.7152 1.0
O O18 8 0.0345 0.4839 0.1147 1.0
O O19 8 0.0587 0.2112 0.5334 1.0
]
|
[0.271,0.79,0.498,0.241,0.807,0.894,0.759,0.577,0.598,0.762,0.752,0.731,0.388,0.386,0.49,0.951,0.581,0.755,0.965,0.88,1.0,0.736,0.694,0.607,0.531,0.491,0.418,0.41,0.389,0.383,0.373,0.36,0.347,0.288,0.271,0.221,0.215,0.189,0.185,0.179]
|
COD
|
2212451
|
C6H7ClN2O2
|
data_[H56C48N16Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.0421]
_cell_length_b [14.3771]
_cell_length_c [14.7134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C6N2ClO2]
_chemical_formula_sum '[H56 C48 N16 Cl8 O16]'
_cell_volume [1489.6578]
_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 0.0450 0.1961 0.6957 1.0
H H1 8 0.1290 0.5915 0.2263 1.0
H H2 8 0.1540 0.2384 0.8513 1.0
H H3 8 0.1640 0.6761 0.0882 1.0
H H4 8 0.2090 0.5543 0.4546 1.0
H H5 8 0.2390 0.5994 0.9661 1.0
H H6 8 0.2430 0.6439 0.5891 1.0
C C7 8 0.1583 0.0872 0.7598 1.0
C C8 8 0.1605 0.5617 0.1736 1.0
C C9 8 0.1824 0.6109 0.0940 1.0
C C10 8 0.1843 0.0348 0.6723 1.0
C C11 8 0.2343 0.0787 0.5915 1.0
C C12 8 0.2434 0.5262 0.5138 1.0
N N13 8 0.0881 0.1725 0.7496 1.0
N N14 8 0.2288 0.5661 0.0173 1.0
Cl Cl15 8 0.0951 0.7323 0.4198 1.0
O O16 8 0.0403 0.2247 0.8261 1.0
O O17 8 0.2011 0.0518 0.8333 1.0
]
|
[0.417,0.865,0.431,0.297,0.281,0.32,0.312,0.448,0.275,0.899,0.238,0.244,0.465,0.509,0.152,0.724,0.369,0.545,0.338,0.572,1.0,0.951,0.804,0.731,0.676,0.546,0.52,0.48,0.455,0.392,0.381,0.362,0.335,0.332,0.32,0.274,0.27,0.245,0.244,0.229]
|
COD
|
2211792
|
C10H10MnN12O2
|
data_[Mn2H20C20N24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9840]
_cell_length_b [11.7421]
_cell_length_c [10.9902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0443]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH10C10(N6O)2]
_chemical_formula_sum '[Mn2 H20 C20 N24 O4]'
_cell_volume [738.3055]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.0435 0.1292 0.0801 1.0
H H2 4 0.1090 0.5131 0.8150 1.0
H H3 4 0.1439 0.1823 0.6008 1.0
H H4 4 0.2360 0.5981 0.7860 1.0
H H5 4 0.4523 0.0824 0.8675 1.0
C C6 4 0.1486 0.1569 0.0395 1.0
C C7 4 0.2090 0.2291 0.5519 1.0
C C8 4 0.3866 0.1297 0.9156 1.0
C C9 4 0.3882 0.7063 0.1347 1.0
C C10 4 0.4485 0.2441 0.9270 1.0
N N11 4 0.1557 0.6802 0.2449 1.0
N N12 4 0.1784 0.5831 0.1909 1.0
N N13 4 0.2363 0.0855 0.9712 1.0
N N14 4 0.2864 0.7401 0.7108 1.0
N N15 4 0.3248 0.5971 0.1201 1.0
N N16 4 0.3585 0.1844 0.4955 1.0
O O17 4 0.2281 0.5423 0.8307 1.0
]
|
[0.307,0.305,0.512,0.548,0.19,0.297,0.486,0.241,0.277,0.168,0.53,0.381,0.343,0.367,0.546,0.553,0.23,0.192,0.633,0.125,1.0,0.47,0.42,0.391,0.336,0.296,0.274,0.264,0.262,0.251,0.246,0.233,0.226,0.225,0.223,0.22,0.202,0.197,0.192,0.18]
|
COD
|
2227456
|
C14H16N2NiO6
|
data_[Ni2H32C28N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3346]
_cell_length_b [7.1000]
_cell_length_c [13.0625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH16C14(NO3)2]
_chemical_formula_sum '[Ni2 H32 C28 N4 O12]'
_cell_volume [697.8710]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0370 0.1150 0.1990 1.0
H H2 4 0.0446 0.7260 0.8646 1.0
H H3 4 0.2324 0.0270 0.8017 1.0
H H4 4 0.2358 0.1165 0.5950 1.0
H H5 4 0.2945 0.7324 0.1113 1.0
H H6 4 0.3655 0.0660 0.5412 1.0
H H7 4 0.3764 0.7438 0.8703 1.0
H H8 4 0.4014 0.2054 0.3129 1.0
C C9 4 0.1232 0.1578 0.4228 1.0
C C10 4 0.2792 0.1580 0.5407 1.0
C C11 4 0.3558 0.0201 0.8328 1.0
C C12 4 0.3618 0.6610 0.6151 1.0
C C13 4 0.3731 0.1570 0.0808 1.0
C C14 4 0.4416 0.6483 0.3734 1.0
C C15 4 0.4558 0.1788 0.8390 1.0
N N16 4 0.2763 0.0026 0.0755 1.0
O O17 4 0.0030 0.2209 0.9010 1.0
O O18 4 0.0074 0.1722 0.1348 1.0
O O19 4 0.1221 0.0328 0.3550 1.0
]
|
[0.267,0.496,0.61,0.288,0.496,0.433,0.323,0.162,0.167,0.337,0.326,0.484,0.591,0.599,0.552,0.416,0.326,0.628,0.581,0.771,1.0,0.756,0.708,0.668,0.632,0.618,0.603,0.548,0.529,0.515,0.509,0.508,0.493,0.476,0.403,0.399,0.385,0.384,0.342,0.338]
|
COD
|
2226802
|
C4H5N3S
|
data_[H10C8S2N6]
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 [P-1]
_cell_length_a [6.4556]
_cell_length_b [6.5584]
_cell_length_c [6.7910]
_cell_angle_alpha [83.2800]
_cell_angle_beta [81.5300]
_cell_angle_gamma [82.1200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C4SN3]
_chemical_formula_sum '[H10 C8 S2 N6]'
_cell_volume [280.3199]
_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 0.0483 0.6789 0.0584 1.0
H H1 2 0.0843 0.3300 0.7268 1.0
H H2 2 0.1384 0.8415 0.3985 1.0
H H3 2 0.1700 0.9417 0.1752 1.0
H H4 2 0.4931 0.2086 0.7836 1.0
C C5 2 0.0574 0.6574 0.2008 1.0
C C6 2 0.1853 0.8129 0.2610 1.0
C C7 2 0.3593 0.7937 0.7399 1.0
C C8 2 0.4340 0.5138 0.2539 1.0
S S9 2 0.1992 0.4055 0.2659 1.0
N N10 2 0.3225 0.9710 0.7411 1.0
N N11 2 0.3775 0.5906 0.7387 1.0
N N12 2 0.4033 0.7184 0.2385 1.0
]
|
[0.482,0.505,0.644,0.618,0.844,0.858,0.475,0.539,0.562,0.753,0.688,0.592,0.698,0.362,0.572,0.47,0.615,0.945,0.479,0.619,1.0,0.86,0.667,0.657,0.588,0.581,0.535,0.514,0.488,0.457,0.446,0.432,0.429,0.422,0.401,0.4,0.389,0.382,0.38,0.38]
|
COD
|
2205200
|
C14H20N2O2
|
data_[H40C28N4O4]
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 [6.9410]
_cell_length_b [8.1410]
_cell_length_c [11.2120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C7NO]
_chemical_formula_sum '[H40 C28 N4 O4]'
_cell_volume [633.4576]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0102 0.5960 0.8566 1.0
H H1 4 0.0398 0.5695 0.6498 1.0
H H2 4 0.0504 0.1266 0.1612 1.0
H H3 4 0.1555 0.5240 0.1929 1.0
H H4 4 0.2265 0.6607 0.5257 1.0
H H5 4 0.2766 0.0087 0.4555 1.0
H H6 4 0.2978 0.2024 0.4771 1.0
H H7 4 0.3438 0.2453 0.2718 1.0
H H8 4 0.3940 0.6764 0.3490 1.0
H H9 4 0.4991 0.6171 0.1783 1.0
C C10 4 0.0147 0.5129 0.1799 1.0
C C11 4 0.0846 0.0220 0.2014 1.0
C C12 4 0.2515 0.1180 0.4199 1.0
C C13 4 0.3381 0.5949 0.5161 1.0
C C14 4 0.3617 0.1335 0.3050 1.0
C C15 4 0.3980 0.0085 0.1089 1.0
C C16 4 0.4381 0.6039 0.4100 1.0
N N17 4 0.2945 0.0122 0.2180 1.0
O O18 4 0.0501 0.1378 0.4000 1.0
]
|
[0.207,0.242,0.456,0.432,0.258,0.335,0.296,0.609,0.843,0.295,0.485,0.55,0.381,0.528,0.224,0.259,0.361,0.77,0.943,0.548,1.0,0.767,0.494,0.444,0.428,0.273,0.256,0.225,0.199,0.183,0.183,0.177,0.143,0.133,0.119,0.118,0.111,0.105,0.102,0.097]
|
COD
|
2223795
|
C4H4ClN3
|
data_[H32C32N24Cl8]
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 [Cmce]
_cell_length_a [7.6380]
_cell_length_b [8.2240]
_cell_length_c [17.1000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [H4C4N3Cl]
_chemical_formula_sum '[H32 C32 N24 Cl8]'
_cell_volume [1074.1350]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.1021 0.1566 0.5099 1.0
H H1 16 0.2402 0.0457 0.3507 1.0
C C2 16 0.1542 0.0027 0.1318 1.0
C C3 8 0.0000 0.0674 0.1598 1.0
C C4 8 0.0000 0.1761 0.9428 1.0
N N5 16 0.1571 0.1185 0.9192 1.0
N N6 8 0.0000 0.1986 0.4931 1.0
Cl Cl7 8 0.0000 0.2273 0.2256 1.0
]
|
[0.427,0.529,0.355,0.427,0.349,0.397,0.873,0.787,0.734,0.265,0.754,0.583,0.312,0.776,0.776,0.742,0.59,0.652,0.463,0.657,1.0,0.599,0.592,0.479,0.457,0.427,0.282,0.241,0.207,0.203,0.191,0.17,0.17,0.164,0.145,0.12,0.114,0.112,0.11,0.106]
|
COD
|
2229264
|
B2Mg3O8Ti
|
data_[Mg6Ti2B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3013]
_cell_length_b [3.1008]
_cell_length_c [9.3914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg3Ti(BO4)2]
_chemical_formula_sum '[Mg6 Ti2 B4 O16]'
_cell_volume [270.8618]
_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 0.1016 0.2500 0.6850 1.0
Ti Ti1 4 0.1139 0.2500 0.0717 0.5
Mg Mg2 4 0.1139 0.2500 0.0717 0.5
B B3 4 0.1708 0.2500 0.3719 1.0
O O4 4 0.0095 0.2500 0.8856 1.0
O O5 4 0.0255 0.2500 0.3644 1.0
O O6 4 0.2404 0.2500 0.5034 1.0
O O7 4 0.2497 0.7500 0.7462 1.0
]
|
[0.212,0.672,0.812,0.748,0.75,0.637,0.753,0.455,0.786,0.55,0.647,0.848,0.891,0.743,0.334,0.87,0.677,0.682,0.385,0.788,1.0,0.614,0.401,0.311,0.173,0.159,0.157,0.157,0.127,0.125,0.1,0.098,0.076,0.075,0.075,0.074,0.07,0.07,0.067,0.064]
|
COD
|
2010577
|
BiISe
|
data_[Bi4Se4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6967]
_cell_length_b [4.2205]
_cell_length_c [10.5740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BiSeI]
_chemical_formula_sum '[Bi4 Se4 I4]'
_cell_volume [388.1126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.1285 0.7500 0.6274 1.0
Se Se1 4 0.1694 0.2500 0.4485 1.0
I I2 4 0.0149 0.7500 0.1719 1.0
]
|
[0.227,0.321,0.745,0.303,0.788,0.376,0.631,0.46,0.443,0.69,0.628,0.49,0.803,0.734,0.447,0.767,0.722,0.975,0.844,0.386,1.0,0.702,0.461,0.382,0.311,0.305,0.27,0.268,0.263,0.208,0.196,0.195,0.177,0.171,0.171,0.157,0.155,0.155,0.154,0.153]
|
COD
|
2206047
|
C8H9NO2
|
data_[H72C64N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.6823]
_cell_length_b [16.8656]
_cell_length_c [11.3184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C8NO2]
_chemical_formula_sum '[H72 C64 N8 O16]'
_cell_volume [1466.4866]
_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 0.0234 0.0477 0.7669 1.0
H H1 8 0.0781 0.0842 0.4380 1.0
H H2 8 0.0858 0.5795 0.1417 1.0
H H3 8 0.0864 0.0812 0.2994 1.0
H H4 8 0.0903 0.0357 0.8984 1.0
H H5 8 0.1055 0.6877 0.3031 1.0
H H6 8 0.1185 0.1560 0.0273 1.0
H H7 8 0.1214 0.6690 0.8042 1.0
H H8 8 0.1273 0.2013 0.5362 1.0
C C9 8 0.0025 0.6505 0.6439 1.0
C C10 8 0.0040 0.5619 0.6550 1.0
C C11 8 0.0152 0.1864 0.3666 1.0
C C12 8 0.0610 0.7218 0.2295 1.0
C C13 8 0.0681 0.6964 0.7340 1.0
C C14 8 0.0711 0.1875 0.9524 1.0
C C15 8 0.0814 0.2303 0.4582 1.0
C C16 8 0.1751 0.5213 0.6268 1.0
N N17 8 0.0261 0.1003 0.3690 1.0
O O18 8 0.1966 0.0468 0.1701 1.0
O O19 8 0.2178 0.0540 0.5626 1.0
]
|
[0.278,0.21,0.174,0.476,0.54,0.296,0.317,0.374,0.37,0.351,0.61,0.411,0.525,0.359,0.443,0.495,0.853,0.776,0.293,0.234,1.0,0.946,0.915,0.619,0.478,0.411,0.401,0.31,0.27,0.214,0.173,0.156,0.155,0.15,0.148,0.147,0.143,0.14,0.136,0.13]
|
COD
|
2239160
|
KNi3O11P3
|
data_[K4Ni12P12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8591]
_cell_length_b [9.3953]
_cell_length_c [10.0737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNi3P3O11]
_chemical_formula_sum '[K4 Ni12 P12 O44]'
_cell_volume [808.6283]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0828 0.7354 0.5811 1.0
Ni Ni1 4 0.2370 0.1278 0.3754 1.0
Ni Ni2 4 0.4045 0.6321 0.3967 1.0
Ni Ni3 4 0.4151 0.1312 0.7358 1.0
P P4 4 0.0987 0.0593 0.7475 1.0
P P5 4 0.2704 0.0739 0.0767 1.0
P P6 4 0.3965 0.6622 0.0685 1.0
O O7 4 0.0428 0.0246 0.3604 1.0
O O8 4 0.0863 0.2189 0.7333 1.0
O O9 4 0.1270 0.0200 0.9182 1.0
O O10 4 0.2406 0.0211 0.1996 1.0
O O11 4 0.2490 0.0084 0.7503 1.0
O O12 4 0.2662 0.7284 0.9234 1.0
O O13 4 0.2717 0.2360 0.0634 1.0
O O14 4 0.3911 0.0003 0.5655 1.0
O O15 4 0.4018 0.7247 0.2142 1.0
O O16 4 0.4182 0.0038 0.0844 1.0
O O17 4 0.4481 0.2293 0.4163 1.0
]
|
[0.655,0.71,0.502,0.858,0.593,0.789,0.41,0.89,0.44,0.468,0.374,0.784,0.804,0.729,0.676,0.627,0.902,0.893,0.977,0.973,1.0,0.8,0.759,0.568,0.509,0.502,0.5,0.432,0.394,0.347,0.338,0.337,0.305,0.271,0.27,0.269,0.265,0.264,0.253,0.249]
|
COD
|
2218398
|
H8Na2O12S2Zn
|
data_[Na4Zn2H16S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
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 [5.5075]
_cell_length_b [8.2127]
_cell_length_c [11.0559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2ZnH8(SO6)2]
_chemical_formula_sum '[Na4 Zn2 H16 S4 O24]'
_cell_volume [492.5406]
_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 0.1261 0.0717 0.3622 1.0
Zn Zn1 2 0.0000 0.0000 0.0000 1.0
H H2 4 0.2070 0.6230 0.3440 1.0
H H3 4 0.2130 0.7220 0.0320 1.0
H H4 4 0.2150 0.0320 0.8210 1.0
H H5 4 0.2990 0.7030 0.6341 1.0
S S6 4 0.3740 0.2116 0.6361 1.0
O O7 4 0.1247 0.5381 0.3367 1.0
O O8 4 0.1753 0.7144 0.5806 1.0
O O9 4 0.2085 0.0837 0.5787 1.0
O O10 4 0.3186 0.1313 0.0717 1.0
O O11 4 0.3516 0.2288 0.7677 1.0
O O12 4 0.3650 0.6704 0.8694 1.0
]
|
[0.302,0.38,0.62,0.678,0.665,0.233,0.475,0.613,0.515,0.802,0.947,0.44,0.945,0.304,0.876,0.772,0.499,0.967,0.674,0.477,1.0,0.978,0.866,0.585,0.585,0.584,0.547,0.542,0.465,0.445,0.439,0.437,0.431,0.429,0.425,0.424,0.392,0.376,0.374,0.365]
|
COD
|
2011512
|
C4H5N3O2S
|
data_[H10C8S2N6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9470]
_cell_length_b [6.4690]
_cell_length_c [7.4780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H5C4SN3O2]
_chemical_formula_sum '[H10 C8 S2 N6 O4]'
_cell_volume [314.7597]
_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 0.4020 0.1400 0.5790 1.0
H H1 2 0.0780 0.7500 0.4710 1.0
H H2 2 0.1910 0.7500 0.1990 1.0
H H3 2 0.2140 0.2500 0.4430 1.0
C C4 2 0.0023 0.2500 0.6551 1.0
C C5 2 0.0536 0.7500 0.1916 1.0
C C6 2 0.3109 0.2500 0.5561 1.0
C C7 2 0.3189 0.2500 0.8880 1.0
S S8 2 0.1566 0.2500 0.0160 1.0
N N9 2 0.2129 0.2500 0.6998 1.0
N N10 2 0.3760 0.7500 0.8678 1.0
N N11 2 0.4741 0.7500 0.0562 1.0
O O12 2 0.1845 0.7500 0.8139 1.0
O O13 2 0.4673 0.7500 0.7516 1.0
]
|
[0.532,0.601,0.14,0.399,0.38,0.207,0.488,0.936,0.767,0.411,0.781,0.483,0.392,0.917,0.838,0.285,0.215,0.612,0.936,0.465,1.0,0.963,0.873,0.647,0.641,0.51,0.483,0.477,0.451,0.429,0.428,0.417,0.375,0.364,0.345,0.34,0.324,0.309,0.294,0.294]
|
COD
|
2227942
|
C12H11LiN4O10
|
data_[Li2H22C24N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [4.9030]
_cell_length_b [24.6400]
_cell_length_c [6.6177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiH11C12(N2O5)2]
_chemical_formula_sum '[Li2 H22 C24 N8 O20]'
_cell_volume [741.5777]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.1035 0.7253 0.7965 1.0
H H2 4 0.1860 0.5181 0.2920 1.0
H H3 4 0.2490 0.0364 0.8070 1.0
H H4 4 0.2940 0.6250 0.4110 1.0
H H5 4 0.4349 0.2014 0.4514 1.0
H H6 2 0.5000 0.0000 0.0000 1.0
C C7 4 0.0391 0.1474 0.7708 1.0
C C8 4 0.1560 0.6891 0.8287 1.0
C C9 4 0.2115 0.1002 0.3394 1.0
C C10 4 0.3413 0.1595 0.9325 1.0
C C11 4 0.4274 0.6751 0.9753 1.0
C C12 4 0.4901 0.6198 0.0110 1.0
N N13 4 0.0298 0.5955 0.7750 1.0
N N14 4 0.2948 0.5813 0.9137 1.0
O O15 4 0.0282 0.1359 0.2491 1.0
O O16 4 0.1749 0.0497 0.3240 1.0
O O17 4 0.3142 0.0056 0.8091 1.0
O O18 4 0.4151 0.2050 0.9943 1.0
O O19 4 0.4929 0.6162 0.5040 1.0
]
|
[0.22,0.67,0.447,0.798,0.66,0.632,0.409,0.994,0.248,0.16,0.535,0.789,0.333,0.447,0.797,0.339,0.474,0.69,0.448,0.457,1.0,0.161,0.142,0.117,0.08,0.071,0.052,0.047,0.046,0.038,0.036,0.036,0.034,0.032,0.031,0.03,0.029,0.028,0.028,0.028]
|
COD
|
2204693
|
C10H10CdCl2N2S2
|
data_[Cd8H80C80S16N16Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [12.8370]
_cell_length_b [27.5260]
_cell_length_c [8.1400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [CdH10C10S2(NCl)2]
_chemical_formula_sum '[Cd8 H80 C80 S16 N16 Cl16]'
_cell_volume [2876.2793]
_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 0.2874 1.0
H H1 16 0.0021 0.1605 0.5040 1.0
H H2 16 0.0031 0.0968 0.0236 1.0
H H3 16 0.0124 0.1804 0.0069 1.0
H H4 16 0.1063 0.4671 0.1150 1.0
H H5 16 0.1240 0.3012 0.1399 1.0
C C6 16 0.0337 0.4058 0.0415 1.0
C C7 16 0.0563 0.1117 0.9646 1.0
C C8 16 0.0625 0.1614 0.9549 1.0
C C9 16 0.1093 0.4333 0.1202 1.0
C C10 16 0.1209 0.3349 0.1364 1.0
S S11 16 0.0731 0.0717 0.4383 1.0
N N12 16 0.0435 0.3573 0.0527 1.0
Cl Cl13 16 0.0976 0.2244 0.3741 1.0
]
|
[0.891,0.793,0.862,0.911,0.943,0.793,0.891,0.757,0.494,0.58,0.611,0.517,0.525,0.568,0.568,0.525,0.646,0.525,0.943,0.282,1.0,0.992,0.736,0.731,0.644,0.553,0.553,0.549,0.548,0.543,0.54,0.526,0.489,0.476,0.453,0.451,0.447,0.429,0.417,0.319]
|
COD
|
2243520
|
C7H5Br3
|
data_[H20C28Br12]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3484]
_cell_length_b [3.9955]
_cell_length_c [17.1578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7Br3]
_chemical_formula_sum '[H20 C28 Br12]'
_cell_volume [842.8278]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0292 0.1732 0.6059 1.0
H H1 4 0.0407 0.6430 0.1675 1.0
H H2 4 0.0705 0.6779 0.0899 1.0
H H3 4 0.3737 0.0655 0.9219 1.0
H H4 4 0.4015 0.0745 0.2135 1.0
C C5 4 0.0719 0.5280 0.1357 1.0
C C6 4 0.1873 0.0694 0.7029 1.0
C C7 4 0.2373 0.0177 0.7965 1.0
C C8 4 0.2539 0.2241 0.6756 1.0
C C9 4 0.3430 0.1080 0.8588 1.0
C C10 4 0.3596 0.1790 0.2351 1.0
C C11 4 0.4032 0.2369 0.3266 1.0
Br Br12 4 0.1577 0.6876 0.3447 1.0
Br Br13 4 0.1981 0.1870 0.0502 1.0
Br Br14 4 0.4512 0.6052 0.0905 1.0
]
|
[0.51,0.422,0.818,0.32,0.894,0.345,0.772,0.772,0.894,0.422,0.549,0.799,0.584,0.303,0.269,0.518,0.289,0.51,0.563,0.536,1.0,0.943,0.839,0.635,0.577,0.538,0.395,0.366,0.336,0.305,0.299,0.291,0.288,0.285,0.261,0.247,0.238,0.226,0.224,0.219]
|
COD
|
2010603
|
C13H7F6N5
|
data_[H28C52N20F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5849]
_cell_length_b [11.6404]
_cell_length_c [8.1150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C13N5F6]
_chemical_formula_sum '[H28 C52 N20 F24]'
_cell_volume [1347.6260]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0889 0.2571 0.9630 1.0
H H1 8 0.1197 0.1240 0.4710 1.0
H H2 8 0.2437 0.3070 0.2450 1.0
H H3 4 0.0000 0.2330 0.2500 1.0
C C4 8 0.0674 0.0299 0.8751 1.0
C C5 8 0.0716 0.0890 0.3816 1.0
C C6 8 0.1399 0.2109 0.0392 1.0
C C7 8 0.1459 0.4024 0.6116 1.0
C C8 8 0.2201 0.2330 0.1871 1.0
C C9 8 0.2373 0.3754 0.7613 1.0
C C10 4 0.0000 0.1483 0.2500 1.0
N N11 8 0.1378 0.0955 0.0091 1.0
N N12 8 0.2134 0.0407 0.1325 1.0
N N13 4 0.0000 0.0906 0.7500 1.0
F F14 8 0.0743 0.3569 0.6378 1.0
F F15 8 0.1300 0.4862 0.0842 1.0
F F16 8 0.1404 0.3586 0.4551 1.0
]
|
[0.411,0.538,0.224,0.533,0.381,0.614,0.545,0.277,0.788,0.522,0.568,0.997,0.388,0.219,0.389,0.61,0.81,0.299,0.947,0.574,1.0,0.963,0.455,0.445,0.397,0.391,0.39,0.374,0.286,0.269,0.237,0.236,0.204,0.197,0.193,0.193,0.193,0.191,0.176,0.168]
|
COD
|
2214754
|
C2H2ClFeN3
|
data_[Fe4H8C8N12Cl4]
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
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2020]
_cell_length_b [9.6710]
_cell_length_c [10.0108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH2C2N3Cl]
_chemical_formula_sum '[Fe4 H8 C8 N12 Cl4]'
_cell_volume [529.2928]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2709 0.5806 0.8149 1.0
H H1 4 0.1540 0.6892 0.4906 1.0
H H2 4 0.3723 0.1525 0.1253 1.0
C C3 4 0.2741 0.7459 0.5621 1.0
C C4 4 0.4685 0.1685 0.2285 1.0
N N5 4 0.3687 0.6475 0.0272 1.0
N N6 4 0.3707 0.7276 0.7140 1.0
N N7 4 0.4627 0.0915 0.3358 1.0
Cl Cl8 4 0.1333 0.0535 0.8268 1.0
]
|
[0.549,0.204,0.566,0.315,0.348,0.378,0.297,0.466,0.211,0.48,0.348,0.554,0.532,0.702,0.207,0.452,0.629,0.556,0.246,0.363,1.0,0.993,0.905,0.778,0.744,0.67,0.66,0.633,0.629,0.574,0.539,0.507,0.501,0.477,0.444,0.429,0.428,0.425,0.418,0.407]
|
COD
|
2221682
|
C8H6N4S
|
data_[H24C32S4N16]
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 [4.4990]
_cell_length_b [14.9790]
_cell_length_c [12.1120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8SN4]
_chemical_formula_sum '[H24 C32 S4 N16]'
_cell_volume [815.4927]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2103 0.5183 0.3125 1.0
H H1 4 0.2408 0.0576 0.5345 1.0
H H2 4 0.2600 0.0790 0.0233 1.0
H H3 4 0.2725 0.6305 0.8568 1.0
H H4 4 0.3202 0.0521 0.3999 1.0
H H5 4 0.4976 0.1996 0.1057 1.0
C C6 4 0.0420 0.1510 0.4404 1.0
C C7 4 0.2233 0.7205 0.6387 1.0
C C8 4 0.2733 0.7389 0.5284 1.0
C C9 4 0.3414 0.0273 0.7960 1.0
C C10 4 0.3664 0.6468 0.6882 1.0
C C11 4 0.3893 0.1138 0.9836 1.0
C C12 4 0.4424 0.0934 0.8725 1.0
C C13 4 0.4695 0.6857 0.4676 1.0
S S14 4 0.0196 0.2018 0.3093 1.0
N N15 4 0.1199 0.6876 0.9849 1.0
N N16 4 0.2153 0.0790 0.4580 1.0
N N17 4 0.3638 0.6119 0.7913 1.0
N N18 4 0.4558 0.0385 0.6984 1.0
]
|
[0.344,0.276,0.363,0.31,0.28,0.154,0.578,0.287,0.399,0.335,0.337,0.362,0.578,0.264,0.439,0.163,0.246,0.703,0.469,0.669,1.0,0.513,0.508,0.463,0.453,0.45,0.418,0.375,0.365,0.346,0.339,0.316,0.286,0.272,0.247,0.243,0.234,0.221,0.208,0.206]
|
COD
|
2232402
|
C4H8KLuO12
|
data_[K4Lu4H32C16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
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 [I4_1/a]
_cell_length_a [11.3337]
_cell_length_b [11.3337]
_cell_length_c [8.9121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [KLuH8(CO3)4]
_chemical_formula_sum '[K4 Lu4 H32 C16 O48]'
_cell_volume [1144.7838]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.0000 0.5000 1.0
Lu Lu1 4 0.0000 0.0000 0.0000 1.0
H H2 16 0.1019 0.2560 0.4948 1.0
H H3 16 0.1644 0.2394 0.6245 1.0
C C4 16 0.0028 0.2261 0.2053 1.0
O O5 16 0.0037 0.3025 0.3092 1.0
O O6 16 0.0074 0.1171 0.2188 1.0
O O7 16 0.1436 0.2065 0.5429 1.0
]
|
[0.502,0.502,0.799,0.246,0.783,0.389,0.379,0.224,0.566,0.393,0.562,0.455,0.662,0.614,0.732,0.744,0.535,0.455,0.975,0.652,1.0,0.935,0.726,0.713,0.707,0.698,0.51,0.498,0.487,0.484,0.48,0.477,0.463,0.441,0.399,0.39,0.383,0.375,0.361,0.339]
|
COD
|
2212692
|
C6H6I2S
|
data_[H24C24S4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0141]
_cell_length_b [6.7478]
_cell_length_c [13.4597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C6SI2]
_chemical_formula_sum '[H24 C24 S4 I8]'
_cell_volume [900.3149]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0591 0.6521 0.5989 1.0
H H1 4 0.1416 0.5284 0.5264 1.0
H H2 4 0.2034 0.5609 0.6415 1.0
H H3 4 0.4217 0.1080 0.1006 1.0
H H4 4 0.4744 0.7267 0.8508 1.0
H H5 4 0.4785 0.7126 0.4662 1.0
C C6 4 0.1493 0.6212 0.5829 1.0
C C7 4 0.1924 0.5830 0.9692 1.0
C C8 4 0.2161 0.6921 0.0553 1.0
C C9 4 0.2773 0.0899 0.4711 1.0
C C10 4 0.3645 0.1116 0.5584 1.0
C C11 4 0.4670 0.2323 0.0880 1.0
S S12 4 0.3416 0.5832 0.1380 1.0
I I13 4 0.0451 0.6602 0.8512 1.0
I I14 4 0.2739 0.2141 0.8509 1.0
]
|
[0.297,0.351,0.351,0.792,0.624,0.457,0.785,0.792,0.451,0.208,0.778,0.684,0.503,0.199,0.332,0.444,0.266,0.445,0.845,0.968,1.0,0.936,0.838,0.771,0.538,0.511,0.465,0.447,0.439,0.394,0.394,0.387,0.383,0.366,0.363,0.338,0.333,0.323,0.32,0.32]
|
COD
|
2209159
|
GeO3Pb
|
data_[Ge18Pb18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.5982]
_cell_length_b [15.5982]
_cell_length_c [7.2959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [GePbO3]
_chemical_formula_sum '[Ge18 Pb18 O54]'
_cell_volume [1537.2899]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 18 0.0429 0.2214 0.4774 1.0
Pb Pb1 18 0.0463 0.2540 0.9645 1.0
O O2 18 0.0003 0.2537 0.2867 1.0
O O3 18 0.0163 0.4517 0.2997 1.0
O O4 18 0.0550 0.8780 0.4000 1.0
]
|
[0.381,0.297,0.605,0.445,0.633,0.633,0.803,0.938,0.567,0.736,0.348,0.652,0.618,0.542,0.334,0.971,0.597,0.801,0.774,0.832,1.0,0.802,0.541,0.52,0.417,0.401,0.391,0.293,0.284,0.273,0.271,0.27,0.262,0.261,0.25,0.248,0.217,0.208,0.204,0.202]
|
COD
|
2205431
|
C5H10O2
|
data_[H40C20O8]
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 [P4_2/mbc]
_cell_length_a [9.5153]
_cell_length_b [9.5153]
_cell_length_c [6.8933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [H10C5O2]
_chemical_formula_sum '[H40 C20 O8]'
_cell_volume [624.1258]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0168 0.3344 0.1185 0.5
H H1 16 0.0419 0.6738 0.1185 0.5
H H2 16 0.1370 0.8366 0.3816 0.5
H H3 16 0.1519 0.1673 0.1184 0.5
H H4 8 0.0900 0.3948 0.0000 0.5
H H5 8 0.1329 0.3382 0.5000 0.5
C C6 8 0.0182 0.3180 0.0000 0.5
C C7 8 0.0188 0.9354 0.0000 0.5
C C8 8 0.0728 0.3111 0.0000 0.5
C C9 8 0.0919 0.1764 0.0000 0.5
C C10 8 0.1070 0.1593 0.0000 0.5
O O11 8 0.0218 0.9285 0.0000 0.5
O O12 8 0.0978 0.1370 0.5000 0.5
]
|
[0.232,0.42,0.273,0.543,0.294,0.42,0.458,0.586,0.646,0.377,0.441,0.445,0.433,0.328,0.472,0.563,0.495,0.714,0.627,0.834,1.0,0.905,0.878,0.623,0.379,0.223,0.207,0.199,0.182,0.162,0.152,0.151,0.124,0.111,0.098,0.095,0.091,0.09,0.089,0.082]
|
COD
|
2013729
|
C2H4N4S
|
data_[H8C4S2N8]
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/m]
_cell_length_a [5.0410]
_cell_length_b [6.5470]
_cell_length_c [7.2470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H4C2SN4]
_chemical_formula_sum '[H8 C4 S2 N8]'
_cell_volume [237.4032]
_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 0.3330 0.1330 0.3680 1.0
H H1 2 0.2325 0.2500 0.0543 0.5
H H2 2 0.3010 0.2500 0.5550 1.0
H H3 2 0.4801 0.2500 0.0575 0.5
C C4 2 0.1305 0.7500 0.8709 1.0
C C5 2 0.2587 0.2500 0.4184 1.0
S S6 2 0.0979 0.7500 0.6316 1.0
N N7 2 0.0550 0.7500 0.1599 1.0
N N8 2 0.0634 0.2500 0.0187 1.0
N N9 2 0.3097 0.7500 0.1592 1.0
N N10 2 0.3640 0.7500 0.9792 1.0
]
|
[0.302,0.624,0.197,0.314,0.272,0.363,0.248,0.576,0.445,0.439,0.354,0.771,0.466,0.435,0.632,0.662,0.633,0.645,0.647,0.564,1.0,0.311,0.271,0.253,0.191,0.184,0.172,0.147,0.144,0.135,0.131,0.128,0.122,0.112,0.11,0.108,0.102,0.1,0.096,0.089]
|
COD
|
2020015
|
KS2Tm
|
data_[K3Tm3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9761]
_cell_length_b [3.9761]
_cell_length_c [21.8410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KTmS2]
_chemical_formula_sum '[K3 Tm3 S6]'
_cell_volume [299.0321]
_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
[
K K0 3 0.0000 0.0000 0.0000 1.0
Tm Tm1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2338 1.0
]
|
[0.778,0.808,0.772,0.951,0.876,0.368,0.91,0.526,0.593,0.994,0.729,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.636,0.563,0.366,0.345,0.273,0.22,0.191,0.148,0.136,0.123,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2216998
|
H16Ni3O16P2
|
data_[Ni6P4H32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9630]
_cell_length_b [13.2250]
_cell_length_c [4.6406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni3P2(HO)16]
_chemical_formula_sum '[Ni6 P4 H32 O32]'
_cell_volume [591.3532]
_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 4 0.0000 0.3900 0.5000 1.0
Ni Ni1 2 0.0000 0.0000 0.5000 1.0
P P2 4 0.1852 0.5000 0.1161 1.0
H H3 8 0.0560 0.2241 0.7685 1.0
H H4 8 0.1208 0.0890 0.1618 1.0
H H5 8 0.1247 0.2946 0.9602 1.0
H H6 8 0.1722 0.1344 0.4293 1.0
O O7 8 0.0974 0.1142 0.3104 1.0
O O8 8 0.1036 0.2778 0.7774 1.0
O O9 8 0.1554 0.4025 0.2706 1.0
O O10 4 0.1046 0.5000 0.7859 1.0
O O11 4 0.1572 0.0000 0.8771 1.0
]
|
[0.491,0.94,0.9,0.942,0.952,0.438,0.619,0.623,0.814,0.566,0.867,0.446,0.254,0.575,0.843,0.445,0.633,0.698,0.384,0.126,1.0,0.955,0.649,0.611,0.595,0.578,0.553,0.514,0.475,0.468,0.46,0.45,0.438,0.418,0.414,0.397,0.393,0.375,0.347,0.281]
|
COD
|
2017395
|
C10H8AgClN2
|
data_[Ag4H32C40N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8700]
_cell_length_b [13.5480]
_cell_length_c [5.8772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgH8C10N2Cl]
_chemical_formula_sum '[Ag4 H32 C40 N8 Cl4]'
_cell_volume [915.2624]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0807 0.7500 1.0
H H1 8 0.0858 0.4163 0.5141 1.0
H H2 8 0.0915 0.3099 0.1553 1.0
H H3 8 0.2107 0.1724 0.6506 1.0
H H4 8 0.2160 0.0711 0.2759 1.0
C C5 8 0.0643 0.3650 0.8135 1.0
C C6 8 0.1253 0.3987 0.6850 1.0
C C7 8 0.1286 0.3360 0.0649 1.0
C C8 8 0.2444 0.4059 0.8127 1.0
C C9 8 0.2475 0.3461 0.1797 1.0
N N10 8 0.1938 0.1185 0.9429 1.0
Cl Cl11 4 0.0000 0.1171 0.2500 1.0
]
|
[0.457,0.745,0.799,0.225,0.487,0.343,0.634,0.52,0.369,0.931,0.511,0.677,0.252,0.25,0.189,0.379,0.775,0.762,0.68,0.791,1.0,0.73,0.68,0.641,0.612,0.525,0.518,0.5,0.411,0.407,0.398,0.362,0.357,0.297,0.295,0.284,0.27,0.265,0.24,0.215]
|
COD
|
2210970
|
C10H12Cl2N2
|
data_[H24C20N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5766]
_cell_length_b [5.1650]
_cell_length_c [12.2001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5NCl]
_chemical_formula_sum '[H24 C20 N4 Cl4]'
_cell_volume [527.8466]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1108 0.5459 0.8245 1.0
H H1 4 0.1644 0.0235 0.6864 1.0
H H2 4 0.2639 0.6581 0.4402 1.0
H H3 4 0.3615 0.2372 0.0139 1.0
H H4 4 0.3838 0.1565 0.6265 1.0
H H5 4 0.3910 0.0653 0.1105 1.0
C C6 4 0.0631 0.6575 0.8674 1.0
C C7 4 0.0840 0.0054 0.0029 1.0
C C8 4 0.1028 0.1436 0.6392 1.0
C C9 4 0.1545 0.6658 0.4366 1.0
C C10 4 0.1725 0.1932 0.0762 1.0
N N11 4 0.3439 0.2116 0.0824 1.0
Cl Cl12 4 0.4478 0.2143 0.3544 1.0
]
|
[0.333,0.294,0.294,0.517,0.236,0.378,0.815,0.651,0.453,0.298,0.386,0.404,0.836,0.854,0.785,0.606,0.426,0.386,0.304,0.449,1.0,0.982,0.896,0.86,0.796,0.613,0.6,0.593,0.557,0.503,0.495,0.488,0.476,0.438,0.438,0.408,0.385,0.379,0.378,0.375]
|
COD
|
2204251
|
C8H6ClN3
|
data_[H24C32N12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9060]
_cell_length_b [12.5380]
_cell_length_c [11.3254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8N3Cl]
_chemical_formula_sum '[H24 C32 N12 Cl4]'
_cell_volume [787.7361]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0165 0.0813 0.0863 1.0
H H1 4 0.0209 0.7204 0.6707 1.0
H H2 4 0.0627 0.5733 0.1063 1.0
H H3 4 0.1031 0.5767 0.8226 1.0
H H4 4 0.1728 0.1604 0.2044 1.0
H H5 4 0.3927 0.6556 0.1481 1.0
C C6 4 0.0553 0.0977 0.7485 1.0
C C7 4 0.1022 0.1826 0.8371 1.0
C C8 4 0.2163 0.5479 0.1792 1.0
C C9 4 0.2450 0.0420 0.7641 1.0
C C10 4 0.3446 0.2100 0.9404 1.0
C C11 4 0.3542 0.0561 0.1833 1.0
C C12 4 0.4105 0.5966 0.2036 1.0
C C13 4 0.4837 0.0774 0.8725 1.0
N N14 4 0.1577 0.1051 0.1545 1.0
N N15 4 0.3202 0.5289 0.6029 1.0
N N16 4 0.4694 0.6630 0.5400 1.0
Cl Cl17 4 0.4111 0.1806 0.5548 1.0
]
|
[0.276,0.274,0.268,0.572,0.163,0.395,0.367,0.369,0.194,0.69,0.572,0.7,0.431,0.948,0.309,0.592,0.613,0.456,0.733,0.322,1.0,0.663,0.557,0.553,0.552,0.466,0.45,0.437,0.337,0.3,0.259,0.243,0.242,0.234,0.216,0.216,0.209,0.201,0.198,0.196]
|
COD
|
2213749
|
C6H10N2O
|
data_[H40C24N8O4]
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 [8.2608]
_cell_length_b [8.3865]
_cell_length_c [12.7992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.8733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C6N2O]
_chemical_formula_sum '[H40 C24 N8 O4]'
_cell_volume [690.3389]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1602 0.7013 0.4885 1.0
H H1 4 0.1623 0.0342 0.7133 1.0
H H2 4 0.1969 0.0125 0.3600 1.0
H H3 4 0.2152 0.2212 0.1026 1.0
H H4 4 0.2363 0.6518 0.0847 1.0
H H5 4 0.2624 0.5748 0.3398 1.0
H H6 4 0.3279 0.1048 0.8575 1.0
H H7 4 0.3559 0.1434 0.0733 1.0
H H8 4 0.3830 0.7009 0.6284 1.0
H H9 4 0.4200 0.1155 0.5860 1.0
C C10 4 0.0456 0.0757 0.8103 1.0
C C11 4 0.0514 0.1546 0.9074 1.0
C C12 4 0.1562 0.6603 0.6422 1.0
C C13 4 0.2145 0.0310 0.8047 1.0
C C14 4 0.2411 0.2163 0.0385 1.0
C C15 4 0.2414 0.7342 0.5805 1.0
N N16 4 0.1543 0.5380 0.7883 1.0
N N17 4 0.2810 0.5886 0.7618 1.0
O O18 4 0.2962 0.1313 0.5245 1.0
]
|
[0.308,0.255,0.283,0.309,0.196,0.324,0.518,0.153,0.167,0.33,0.39,0.319,0.527,0.23,0.538,0.315,0.262,0.376,0.354,0.582,1.0,0.837,0.776,0.762,0.752,0.493,0.485,0.477,0.243,0.242,0.23,0.204,0.189,0.183,0.174,0.171,0.158,0.147,0.142,0.139]
|
COD
|
4031303
|
C8H14MgN4O8S2
|
data_[Mg1H10C8S2N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7598]
_cell_length_b [7.6060]
_cell_length_c [8.5797]
_cell_angle_alpha [79.8216]
_cell_angle_beta [76.6220]
_cell_angle_gamma [69.1242]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgH10C8S2(NO2)4]
_chemical_formula_sum '[Mg1 H10 C8 S2 N4 O8]'
_cell_volume [398.8228]
_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 0.0000 1.0
H H1 2 0.1043 0.3156 0.9483 1.0
H H2 2 0.1587 0.9133 0.4647 1.0
H H3 2 0.1928 0.3746 0.5642 1.0
H H4 2 0.2884 0.1642 0.9826 1.0
H H5 2 0.4454 0.7411 0.8620 1.0
C C6 2 0.2853 0.8683 0.6632 1.0
C C7 2 0.2909 0.8752 0.5032 1.0
C C8 2 0.3446 0.3151 0.3441 1.0
C C9 2 0.4888 0.7667 0.4081 1.0
S S10 2 0.1239 0.4245 0.2618 1.0
N N11 2 0.3280 0.3205 0.5042 1.0
N N12 2 0.4679 0.7652 0.7414 1.0
O O13 2 0.1158 0.9558 0.7606 1.0
O O14 2 0.1583 0.1935 0.9793 1.0
O O15 2 0.2763 0.7646 0.0687 1.0
O O16 2 0.4718 0.2396 0.7439 1.0
]
|
[0.272,0.558,0.265,0.484,0.542,0.502,0.505,0.428,0.263,0.215,0.396,0.184,0.321,0.353,0.429,0.668,0.413,0.372,0.402,0.515,1.0,0.245,0.223,0.216,0.21,0.178,0.16,0.152,0.151,0.149,0.148,0.145,0.138,0.128,0.125,0.117,0.117,0.115,0.113,0.112]
|
COD
|
2012956
|
Cl22N2P4Zr2
|
data_[Zr8P16N8Cl88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [18.0456]
_cell_length_b [11.4295]
_cell_length_c [15.7039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [ZrP2NCl11]
_chemical_formula_sum '[Zr8 P16 N8 Cl88]'
_cell_volume [3238.9637]
_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
[
Zr Zr0 8 0.0000 0.1504 0.5696 1.0
P P1 16 0.1958 0.0031 0.8178 1.0
N N2 8 0.2500 0.0532 0.7500 1.0
Cl Cl3 16 0.1158 0.0906 0.2307 1.0
Cl Cl4 16 0.1343 0.1442 0.5642 1.0
Cl Cl5 16 0.1496 0.1307 0.8806 1.0
Cl Cl6 16 0.2447 0.0953 0.0971 1.0
Cl Cl7 8 0.0000 0.0788 0.4118 1.0
Cl Cl8 8 0.0000 0.1503 0.0294 1.0
Cl Cl9 8 0.0000 0.1704 0.7214 1.0
]
|
[0.881,0.38,0.578,0.992,0.636,0.572,0.42,0.419,0.348,0.413,0.587,0.769,0.927,0.433,0.279,0.639,0.884,0.795,0.326,0.542,1.0,0.681,0.633,0.524,0.442,0.409,0.269,0.247,0.241,0.227,0.201,0.184,0.182,0.181,0.17,0.16,0.14,0.133,0.13,0.125]
|
COD
|
2239520
|
C2H8INO
|
data_[H16C4I2N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6557]
_cell_length_b [7.5432]
_cell_length_c [8.1787]
_cell_angle_alpha [85.2350]
_cell_angle_beta [78.0910]
_cell_angle_gamma [77.5440]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C2INO]
_chemical_formula_sum '[H16 C4 I2 N2 O2]'
_cell_volume [274.2058]
_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 0.0004 0.2765 0.0146 1.0
H H1 2 0.0590 0.0596 0.8098 1.0
H H2 2 0.0844 0.4856 0.7510 1.0
H H3 2 0.1118 0.7458 0.3989 1.0
H H4 2 0.2507 0.5915 0.0710 1.0
H H5 2 0.2755 0.9012 0.0826 1.0
H H6 2 0.2836 0.8939 0.3634 1.0
H H7 2 0.4221 0.7102 0.2991 1.0
C C8 2 0.0649 0.6860 0.0931 1.0
C C9 2 0.1281 0.8473 0.1656 1.0
I I10 2 0.3642 0.2473 0.3306 1.0
N N11 2 0.2481 0.7941 0.3220 1.0
O O12 2 0.1624 0.3874 0.7953 1.0
]
|
[0.292,0.274,0.365,0.269,0.356,0.415,0.299,0.277,0.286,0.59,0.241,0.474,0.421,0.442,0.455,0.442,0.58,0.517,0.373,0.665,1.0,0.976,0.946,0.885,0.755,0.744,0.634,0.606,0.557,0.556,0.554,0.544,0.526,0.511,0.505,0.491,0.482,0.463,0.463,0.456]
|
COD
|
2200527
|
C4H4N4O7
|
data_[H16C16N16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.7249]
_cell_length_b [9.9790]
_cell_length_c [11.1574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H4C4N4O7]
_chemical_formula_sum '[H16 C16 N16 O28]'
_cell_volume [748.7483]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0150 0.8370 0.9662 1.0
H H1 4 0.0220 0.6980 0.4150 1.0
H H2 4 0.0780 0.9890 0.8045 1.0
H H3 4 0.2080 0.6340 0.4800 1.0
C C4 4 0.0678 0.6303 0.4637 1.0
C C5 4 0.0826 0.0587 0.4575 1.0
C C6 4 0.0841 0.9150 0.9846 1.0
C C7 4 0.1208 0.0121 0.8807 1.0
N N8 4 0.0056 0.4978 0.4241 1.0
N N9 4 0.0176 0.7317 0.6595 1.0
N N10 4 0.0389 0.1368 0.9225 1.0
N N11 4 0.1181 0.4375 0.3366 1.0
O O12 4 0.0503 0.2212 0.7404 1.0
O O13 4 0.0899 0.3185 0.3194 1.0
O O14 4 0.0907 0.5689 0.0266 1.0
O O15 4 0.1257 0.8212 0.6223 1.0
O O16 4 0.1668 0.9803 0.3726 1.0
O O17 4 0.2215 0.1258 0.5200 1.0
O O18 4 0.2293 0.5108 0.2808 1.0
]
|
[0.25,0.25,0.294,0.439,0.304,0.304,0.4,0.197,0.4,0.4,0.262,0.262,0.46,0.365,0.311,0.365,0.23,0.266,0.176,0.324,1.0,0.955,0.817,0.803,0.778,0.771,0.678,0.654,0.613,0.613,0.599,0.587,0.572,0.535,0.534,0.53,0.514,0.448,0.44,0.408]
|
COD
|
2237622
|
C12H10N4O2
|
data_[H20C24N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8992]
_cell_length_b [12.6620]
_cell_length_c [11.1184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6N2O]
_chemical_formula_sum '[H20 C24 N8 O4]'
_cell_volume [536.2511]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1611 0.6832 0.2827 1.0
H H1 4 0.1926 0.0747 0.4593 1.0
H H2 4 0.2968 0.6173 0.5935 1.0
H H3 4 0.3438 0.0476 0.6676 1.0
H H4 4 0.3798 0.2269 0.3762 1.0
C C5 4 0.0482 0.5411 0.4553 1.0
C C6 4 0.2891 0.7326 0.3361 1.0
C C7 4 0.3268 0.1246 0.5100 1.0
C C8 4 0.3607 0.7117 0.4613 1.0
C C9 4 0.4167 0.1093 0.6351 1.0
C C10 4 0.4384 0.2151 0.4607 1.0
N N11 4 0.2409 0.6215 0.5145 1.0
N N12 4 0.3962 0.6789 0.7883 1.0
O O13 4 0.0462 0.0307 0.1558 1.0
]
|
[0.335,0.304,0.155,0.476,0.345,0.18,0.283,0.303,0.613,0.697,0.271,0.326,0.371,0.433,0.566,0.268,0.565,0.488,0.53,0.508,1.0,0.7,0.408,0.336,0.316,0.284,0.242,0.238,0.235,0.202,0.17,0.166,0.157,0.149,0.149,0.146,0.145,0.14,0.132,0.127]
|
COD
|
2218770
|
C18H16N2S2
|
data_[H32C36S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1450]
_cell_length_b [6.1667]
_cell_length_c [17.9540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9SN]
_chemical_formula_sum '[H32 C36 S4 N4]'
_cell_volume [791.0541]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0660 0.1178 0.7935 1.0
H H1 4 0.0875 0.6672 0.1245 1.0
H H2 4 0.2588 0.0430 0.5345 1.0
H H3 4 0.3003 0.1373 0.6143 1.0
H H4 4 0.3052 0.7158 0.3430 1.0
H H5 4 0.3801 0.5526 0.6169 1.0
H H6 4 0.4190 0.1961 0.4325 1.0
H H7 4 0.4533 0.5486 0.7654 1.0
C C8 4 0.0215 0.1175 0.3532 1.0
C C9 4 0.0897 0.5876 0.8692 1.0
C C10 4 0.1161 0.2463 0.3040 1.0
C C11 4 0.2540 0.6478 0.8344 1.0
C C12 4 0.2555 0.1735 0.5647 1.0
C C13 4 0.3414 0.5057 0.7870 1.0
C C14 4 0.3805 0.1557 0.0308 1.0
C C15 4 0.4290 0.5300 0.5697 1.0
C C16 4 0.4517 0.1822 0.9603 1.0
S S17 4 0.0165 0.2260 0.0697 1.0
N N18 4 0.2740 0.1917 0.2704 1.0
]
|
[0.272,0.307,0.218,0.34,0.261,0.216,0.277,0.489,0.211,0.321,0.446,0.177,0.578,0.396,0.462,0.62,0.539,0.239,0.355,0.159,1.0,0.511,0.316,0.291,0.241,0.192,0.172,0.141,0.126,0.107,0.087,0.081,0.08,0.08,0.074,0.073,0.069,0.067,0.066,0.062]
|
COD
|
2013180
|
C10H18Cl2N2O4Zn
|
data_[Zn4H72C40N8Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.6705]
_cell_length_b [5.9427]
_cell_length_c [13.3961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH18C10N2(ClO2)2]
_chemical_formula_sum '[Zn4 H72 C40 N8 Cl8 O16]'
_cell_volume [1438.1025]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4542 0.2500 1.0
H H1 8 0.0557 0.0695 0.4978 1.0
H H2 8 0.0677 0.1150 0.6697 1.0
H H3 8 0.0693 0.3367 0.5147 1.0
H H4 8 0.1260 0.2790 0.6780 1.0
H H5 8 0.1626 0.1275 0.4414 1.0
H H6 8 0.1892 0.1814 0.0456 1.0
H H7 8 0.1963 0.2990 0.5348 1.0
H H8 8 0.2021 0.0099 0.7396 1.0
H H9 8 0.2453 0.4794 0.8919 1.0
C C10 8 0.0904 0.1856 0.5350 1.0
C C11 8 0.1268 0.2509 0.1922 1.0
C C12 8 0.1639 0.0309 0.1752 1.0
C C13 8 0.1665 0.1608 0.5150 1.0
C C14 8 0.2003 0.0376 0.0836 1.0
N N15 8 0.1071 0.1528 0.6493 1.0
Cl Cl16 8 0.0686 0.3225 0.8725 1.0
O O17 8 0.0595 0.2342 0.1968 1.0
O O18 8 0.1642 0.4241 0.2005 1.0
]
|
[0.357,0.396,0.241,0.944,0.617,0.741,0.787,0.585,0.927,0.152,0.495,0.673,0.867,0.352,0.71,0.491,0.663,0.617,0.971,0.563,1.0,0.843,0.69,0.668,0.655,0.608,0.553,0.429,0.417,0.407,0.365,0.361,0.349,0.341,0.308,0.303,0.3,0.28,0.256,0.254]
|
COD
|
2239823
|
Hg2O4S
|
data_[Hg4S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.2771]
_cell_length_b [4.4290]
_cell_length_c [8.3596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Hg2SO4]
_chemical_formula_sum '[Hg4 S2 O8]'
_cell_volume [232.3059]
_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
[
Hg Hg0 4 0.1932 0.0529 0.9797 1.0
S S1 2 0.5000 0.4326 0.7500 1.0
O O2 4 0.3057 0.3901 0.2414 1.0
O O3 4 0.4962 0.2280 0.8942 1.0
]
|
[0.288,0.699,0.515,0.747,0.236,0.157,0.481,0.677,0.769,0.481,0.452,0.543,0.72,0.702,0.882,0.326,0.907,0.747,0.535,0.788,1.0,0.899,0.716,0.677,0.675,0.654,0.618,0.616,0.572,0.544,0.524,0.522,0.514,0.508,0.489,0.485,0.421,0.415,0.387,0.382]
|
COD
|
2240798
|
C6H14Cl2N2O4Se2
|
data_[H28C12Se4N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [18.8045]
_cell_length_b [5.2529]
_cell_length_c [7.2719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H7C3SeNClO2]
_chemical_formula_sum '[H28 C12 Se4 N4 Cl4 O8]'
_cell_volume [702.0322]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0592 0.4238 0.3573 1.0
H H1 4 0.0667 0.4713 0.1451 1.0
H H2 4 0.1356 0.9540 0.6440 1.0
H H3 4 0.1563 0.0305 0.0787 1.0
H H4 4 0.1681 0.3028 0.0384 1.0
H H5 4 0.1808 0.3988 0.3574 1.0
H H6 4 0.2272 0.1536 0.1591 1.0
Se Se7 4 0.0015 0.0661 0.1604 1.0
C C8 4 0.0716 0.3414 0.2457 1.0
C C9 4 0.1506 0.2531 0.2961 1.0
C C10 4 0.1626 0.0306 0.4320 1.0
N N11 4 0.1782 0.1777 0.1266 1.0
Cl Cl12 4 0.1529 0.6698 0.8755 1.0
O O13 4 0.1297 0.0697 0.5726 1.0
O O14 4 0.1978 0.8451 0.4104 1.0
]
|
[0.246,0.324,0.233,0.651,0.68,0.278,0.598,0.604,0.614,0.381,0.632,0.439,0.278,0.335,0.422,0.476,0.474,0.395,0.435,0.382,1.0,0.979,0.956,0.89,0.848,0.794,0.778,0.758,0.751,0.743,0.733,0.73,0.72,0.696,0.692,0.678,0.673,0.669,0.643,0.643]
|
COD
|
2100606
|
C10H8
|
data_[H16C20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5044]
_cell_length_b [5.7210]
_cell_length_c [7.6778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C5]
_chemical_formula_sum '[H16 C20]'
_cell_volume [303.7123]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0311 0.0923 0.6723 1.0
H H1 4 0.2791 0.6843 0.1001 1.0
H H2 4 0.3377 0.1984 0.8687 1.0
H H3 4 0.4615 0.5630 0.8343 1.0
C C4 4 0.0371 0.6098 0.4885 1.0
C C5 4 0.0797 0.2370 0.6570 1.0
C C6 4 0.2280 0.6718 0.6133 1.0
C C7 4 0.2623 0.1998 0.2744 1.0
C C8 4 0.3373 0.5203 0.7531 1.0
]
|
[0.347,0.375,0.224,0.423,0.377,0.771,0.585,0.718,0.833,0.286,0.292,0.741,0.92,0.366,0.628,0.61,0.864,0.753,0.51,0.657,1.0,0.907,0.638,0.631,0.591,0.32,0.277,0.152,0.125,0.117,0.115,0.105,0.096,0.093,0.093,0.087,0.087,0.076,0.069,0.063]
|
COD
|
2204602
|
C7H3F2N
|
data_[H6C14N2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8164]
_cell_length_b [7.2165]
_cell_length_c [7.2951]
_cell_angle_alpha [111.4000]
_cell_angle_beta [104.5700]
_cell_angle_gamma [101.0600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H3C7NF2]
_chemical_formula_sum '[H6 C14 N2 F4]'
_cell_volume [306.9295]
_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 0.6570 0.1400 1.0
H H1 2 0.2570 0.9230 0.0250 1.0
H H2 2 0.2790 0.8570 0.6870 1.0
C C3 2 0.2406 0.4375 0.8690 1.0
C C4 2 0.2425 0.6308 0.0011 1.0
C C5 2 0.2474 0.1900 0.5328 1.0
C C6 2 0.2519 0.3933 0.6701 1.0
C C7 2 0.2566 0.7870 0.9327 1.0
C C8 2 0.2677 0.5566 0.6105 1.0
C C9 2 0.2698 0.7522 0.7371 1.0
N N10 2 0.2425 0.0278 0.4227 1.0
F F11 2 0.2284 0.2825 0.9301 1.0
F F12 2 0.2788 0.5157 0.4189 1.0
]
|
[0.406,0.655,0.411,0.257,0.343,0.154,0.305,0.312,0.232,0.3,0.359,0.944,0.443,0.178,0.573,0.956,0.46,0.603,0.618,0.427,1.0,0.837,0.771,0.747,0.706,0.666,0.656,0.616,0.568,0.546,0.497,0.463,0.404,0.385,0.381,0.363,0.36,0.357,0.352,0.351]
|
COD
|
1501633
|
B2Cu2O6Sr
|
data_[Sr4Cu8B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.0050]
_cell_length_b [9.0050]
_cell_length_c [6.6470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [SrCu2(BO3)2]
_chemical_formula_sum '[Sr4 Cu8 B8 O24]'
_cell_volume [539.0054]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.2500 1.0
Cu Cu1 8 0.1139 0.3861 0.0000 1.0
B B2 8 0.2049 0.2951 0.5000 1.0
O O3 16 0.1455 0.1728 0.0000 1.0
O O4 8 0.0983 0.4017 0.5000 1.0
]
|
[0.728,0.643,0.782,0.311,0.757,0.287,0.912,0.782,0.372,0.427,0.743,0.986,0.643,0.445,0.569,0.949,0.716,0.311,0.59,0.916,1.0,0.96,0.855,0.64,0.627,0.522,0.425,0.322,0.313,0.296,0.265,0.241,0.23,0.19,0.141,0.135,0.135,0.131,0.127,0.124]
|
COD
|
2208881
|
C17H12Cl2O
|
data_[H24C34Cl4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [4.9846]
_cell_length_b [24.5090]
_cell_length_c [5.8103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H12C17Cl2O]
_chemical_formula_sum '[H24 C34 Cl4 O2]'
_cell_volume [709.8302]
_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 0.0251 0.0578 0.8110 1.0
H H1 4 0.0363 0.1665 0.2954 1.0
H H2 4 0.1430 0.6087 0.9936 1.0
H H3 4 0.1530 0.7159 0.5114 1.0
H H4 4 0.1782 0.4724 0.3807 1.0
H H5 4 0.1973 0.9189 0.2297 1.0
C C6 4 0.0041 0.1067 0.5294 1.0
C C7 4 0.0943 0.0894 0.7458 1.0
C C8 4 0.0989 0.1544 0.4374 1.0
C C9 4 0.1251 0.6673 0.2384 1.0
C C10 4 0.1776 0.4648 0.5375 1.0
C C11 4 0.1840 0.9270 0.3858 1.0
C C12 4 0.2105 0.6200 0.1350 1.0
C C13 4 0.2178 0.6837 0.4473 1.0
C C14 2 0.0000 0.5000 0.7070 1.0
Cl Cl15 4 0.1178 0.2935 0.0980 1.0
O O16 2 0.0000 0.5000 0.9079 1.0
]
|
[0.615,0.873,0.873,0.642,0.642,0.439,0.439,0.402,0.264,0.264,0.62,0.397,0.85,0.08,0.12,0.213,0.941,0.941,0.719,0.944,1.0,0.897,0.891,0.67,0.648,0.562,0.56,0.331,0.304,0.296,0.283,0.201,0.176,0.159,0.158,0.156,0.153,0.151,0.15,0.149]
|
COD
|
2211496
|
C7H4N2O5
|
data_[H16C28N8O20]
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 [8.2791]
_cell_length_b [6.2091]
_cell_length_c [16.6647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C7N2O5]
_chemical_formula_sum '[H16 C28 N8 O20]'
_cell_volume [769.0760]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0956 0.6590 0.2700 1.0
H H1 4 0.0958 0.2420 0.5008 1.0
H H2 4 0.3378 0.7050 0.4968 1.0
H H3 4 0.4456 0.7350 0.1556 1.0
C C4 4 0.0041 0.7288 0.0563 1.0
C C5 4 0.0208 0.1935 0.3678 1.0
C C6 4 0.1198 0.6765 0.2175 1.0
C C7 4 0.1809 0.7469 0.0662 1.0
C C8 4 0.2140 0.7165 0.4866 1.0
C C9 4 0.2922 0.6966 0.2238 1.0
C C10 4 0.3261 0.7295 0.1503 1.0
N N11 4 0.2055 0.1692 0.3777 1.0
N N12 4 0.4453 0.6775 0.3126 1.0
O O13 4 0.0940 0.7048 0.4115 1.0
O O14 4 0.2266 0.1441 0.3099 1.0
O O15 4 0.3285 0.1729 0.4537 1.0
O O16 4 0.4069 0.2389 0.1792 1.0
O O17 4 0.4183 0.5977 0.3728 1.0
]
|
[0.342,0.691,0.286,0.54,0.498,0.693,0.974,0.496,0.519,0.286,0.323,0.54,0.523,0.661,0.211,0.369,0.426,0.183,0.507,0.638,1.0,0.726,0.509,0.507,0.44,0.377,0.368,0.362,0.361,0.342,0.337,0.331,0.324,0.321,0.312,0.306,0.297,0.283,0.275,0.272]
|
COD
|
2233038
|
C10H9N3
|
data_[H72C80N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.3850]
_cell_length_b [12.1433]
_cell_length_c [9.4653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C10N3]
_chemical_formula_sum '[H72 C80 N24]'
_cell_volume [1759.4387]
_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 0.1417 0.4860 1.0
H H1 8 0.0559 0.4401 0.6080 1.0
H H2 8 0.0872 0.2475 0.7456 1.0
H H3 8 0.0983 0.4739 0.7500 1.0
H H4 8 0.1300 0.0650 0.7773 1.0
H H5 8 0.1674 0.4031 0.3732 1.0
H H6 8 0.1874 0.0011 0.9960 1.0
H H7 8 0.2021 0.1161 0.1938 1.0
H H8 8 0.2311 0.3053 0.3500 1.0
C C9 8 0.0673 0.1918 0.4478 1.0
C C10 8 0.1089 0.2215 0.8347 1.0
C C11 8 0.1103 0.4227 0.1019 1.0
C C12 8 0.1138 0.2548 0.3997 1.0
C C13 8 0.1159 0.2898 0.9528 1.0
C C14 8 0.1353 0.1130 0.8542 1.0
C C15 8 0.1505 0.2490 0.0853 1.0
C C16 8 0.1698 0.0742 0.9869 1.0
C C17 8 0.1712 0.3303 0.3321 1.0
C C18 8 0.1786 0.1417 0.1056 1.0
N N19 8 0.0915 0.3993 0.9652 1.0
N N20 8 0.0985 0.4772 0.6592 1.0
N N21 8 0.1471 0.3365 0.1794 1.0
]
|
[0.567,0.398,0.354,0.317,0.207,0.588,0.541,0.525,0.207,0.42,0.332,0.524,0.968,0.415,0.209,0.994,0.174,0.488,0.631,0.609,1.0,0.718,0.664,0.654,0.648,0.641,0.575,0.409,0.366,0.362,0.352,0.313,0.294,0.289,0.279,0.278,0.252,0.231,0.22,0.211]
|
COD
|
2016209
|
Ge2O7Y2
|
data_[Y8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [6.8022]
_cell_length_b [6.8022]
_cell_length_c [12.3759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Y2Ge2O7]
_chemical_formula_sum '[Y8 Ge8 O28]'
_cell_volume [572.6320]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.1235 0.6475 0.8650 1.0
Ge Ge1 8 0.0988 0.8468 0.3803 1.0
O O2 8 0.0315 0.9226 0.6237 1.0
O O3 8 0.0635 0.3383 0.9290 1.0
O O4 8 0.1423 0.6862 0.0448 1.0
O O5 4 0.1966 0.8034 0.2500 1.0
]
|
[0.664,0.599,0.692,0.302,0.542,0.654,0.885,0.542,0.94,0.971,0.965,0.326,0.855,0.686,0.596,0.855,0.596,0.379,0.686,0.593,1.0,0.956,0.651,0.475,0.378,0.36,0.352,0.351,0.34,0.32,0.309,0.299,0.289,0.281,0.275,0.274,0.262,0.258,0.257,0.225]
|
COD
|
2213431
|
C10H6I2
|
data_[H24C40I8]
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
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.0211]
_cell_length_b [11.5366]
_cell_length_c [12.1874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H3C5I]
_chemical_formula_sum '[H24 C40 I8]'
_cell_volume [987.1748]
_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 0.0907 0.3538 0.1964 1.0
H H1 4 0.1402 0.5728 0.0678 1.0
H H2 4 0.1475 0.9754 0.4496 1.0
H H3 4 0.1658 0.5061 0.3161 1.0
H H4 4 0.1860 0.7546 0.2881 1.0
H H5 4 0.2078 0.7286 0.9465 1.0
C C6 4 0.0040 0.3742 0.2519 1.0
C C7 4 0.0311 0.2142 0.6419 1.0
C C8 4 0.0499 0.4662 0.3239 1.0
C C9 4 0.0531 0.5938 0.0127 1.0
C C10 4 0.0745 0.9967 0.0956 1.0
C C11 4 0.0939 0.6865 0.9391 1.0
C C12 4 0.1178 0.0353 0.4989 1.0
C C13 4 0.1596 0.8154 0.2391 1.0
C C14 4 0.2071 0.1560 0.6564 1.0
C C15 4 0.2484 0.0630 0.5824 1.0
I I16 4 0.0016 0.6338 0.5077 1.0
I I17 4 0.0490 0.8509 0.7537 1.0
]
|
[0.275,0.282,0.325,0.344,0.435,0.48,0.547,0.449,0.563,0.492,0.675,0.298,0.572,0.525,0.162,0.258,0.743,0.578,0.384,0.441,1.0,0.891,0.867,0.719,0.661,0.651,0.595,0.568,0.546,0.52,0.473,0.464,0.446,0.412,0.402,0.395,0.382,0.38,0.371,0.361]
|
COD
|
2205173
|
GeHg2Se4
|
data_[Hg4Ge2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.6741]
_cell_length_b [5.6741]
_cell_length_c [11.2490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Hg2GeSe4]
_chemical_formula_sum '[Hg4 Ge2 Se8]'
_cell_volume [362.1662]
_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
[
Hg Hg0 2 0.0000 0.0000 0.5000 1.0
Hg Hg1 2 0.0000 0.5000 0.2500 1.0
Ge Ge2 2 0.0000 0.5000 0.7500 1.0
Se Se3 8 0.1932 0.7626 0.8823 1.0
]
|
[0.599,0.625,0.832,0.98,0.98,0.714,0.664,0.714,0.664,0.605,0.605,0.855,0.964,0.393,0.964,0.317,0.317,0.738,0.68,0.656,1.0,0.927,0.629,0.507,0.417,0.284,0.269,0.263,0.262,0.197,0.19,0.133,0.112,0.105,0.099,0.093,0.076,0.06,0.037,0.034]
|
COD
|
2212188
|
C7H7N3O3
|
data_[H56C56N24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.7760]
_cell_length_b [18.8020]
_cell_length_c [11.3200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C7(NO)3]
_chemical_formula_sum '[H56 C56 N24 O24]'
_cell_volume [1655.0333]
_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 0.0031 0.0712 0.5196 1.0
H H1 8 0.0118 0.1782 0.3521 1.0
H H2 8 0.0503 0.1884 0.9970 1.0
H H3 8 0.0920 0.5810 0.5162 1.0
H H4 8 0.1173 0.0492 0.7207 1.0
H H5 8 0.1309 0.5710 0.1647 1.0
H H6 8 0.2425 0.5918 0.7757 1.0
C C7 8 0.0101 0.6584 0.2217 1.0
C C8 8 0.0134 0.1647 0.0645 1.0
C C9 8 0.0413 0.1923 0.1760 1.0
C C10 8 0.0708 0.6009 0.4424 1.0
C C11 8 0.0943 0.5947 0.2323 1.0
C C12 8 0.1253 0.5654 0.3417 1.0
C C13 8 0.2234 0.0017 0.8521 1.0
N N14 8 0.1312 0.2386 0.6858 1.0
N N15 8 0.1610 0.5041 0.9341 1.0
N N16 8 0.1961 0.0538 0.7734 1.0
O O17 8 0.0706 0.5702 0.9286 1.0
O O18 8 0.1684 0.2166 0.7842 1.0
O O19 8 0.1715 0.2081 0.5976 1.0
]
|
[0.235,0.273,0.289,0.254,0.342,0.24,0.274,0.222,0.21,0.588,0.432,0.182,0.746,0.478,0.427,0.425,0.554,0.552,0.432,0.275,1.0,0.505,0.498,0.312,0.301,0.292,0.253,0.171,0.16,0.154,0.152,0.151,0.15,0.143,0.141,0.123,0.12,0.119,0.114,0.112]
|
COD
|
2208231
|
C12H16O4
|
data_[H16C12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4420]
_cell_length_b [6.6650]
_cell_length_c [7.7570]
_cell_angle_alpha [72.0370]
_cell_angle_beta [77.6610]
_cell_angle_gamma [68.4090]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C3O]
_chemical_formula_sum '[H16 C12 O4]'
_cell_volume [292.6930]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0030 0.1671 0.5826 1.0
H H1 2 0.0373 0.4492 0.6661 1.0
H H2 2 0.0477 0.8923 0.2047 1.0
H H3 2 0.0970 0.2640 0.9845 1.0
H H4 2 0.1837 0.7937 0.6886 1.0
H H5 2 0.2846 0.3068 0.6134 1.0
H H6 2 0.3698 0.9086 0.6107 1.0
H H7 2 0.4730 0.7120 0.1670 1.0
C C8 2 0.0697 0.1219 0.6952 1.0
C C9 2 0.1529 0.3063 0.7016 1.0
C C10 2 0.2109 0.2811 0.8855 1.0
C C11 2 0.2471 0.8963 0.7063 1.0
C C12 2 0.4034 0.2775 0.9218 1.0
C C13 2 0.4497 0.2291 0.1111 1.0
O O14 2 0.3143 0.2176 0.2441 1.0
O O15 2 0.3310 0.8115 0.8833 1.0
]
|
[0.225,0.324,0.331,0.318,0.267,0.424,0.303,0.27,0.134,0.191,0.56,0.196,0.269,0.663,0.278,0.475,0.457,0.164,0.431,0.42,1.0,0.885,0.808,0.585,0.568,0.43,0.366,0.35,0.334,0.289,0.267,0.248,0.23,0.22,0.218,0.199,0.198,0.188,0.185,0.177]
|
COD
|
2219311
|
C8H8Br2O6
|
data_[H16C16Br4O12]
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 [10.6700]
_cell_length_b [7.4130]
_cell_length_c [7.0740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C4BrO3]
_chemical_formula_sum '[H16 C16 Br4 O12]'
_cell_volume [558.8904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0299 0.1214 0.7349 1.0
H H1 4 0.0608 0.2028 0.3220 1.0
H H2 4 0.1515 0.7402 0.1767 1.0
H H3 4 0.4275 0.7115 0.5482 1.0
C C4 4 0.2396 0.5748 0.0662 1.0
C C5 4 0.3736 0.5245 0.0317 1.0
C C6 4 0.4182 0.1457 0.5085 1.0
C C7 4 0.4569 0.6725 0.0271 1.0
Br Br8 4 0.3175 0.1474 0.0269 1.0
O O9 4 0.0069 0.2172 0.7895 1.0
O O10 4 0.1532 0.0220 0.5124 1.0
O O11 4 0.2259 0.7252 0.1570 1.0
]
|
[0.237,0.185,0.314,0.404,0.415,0.329,0.263,0.592,0.424,0.713,0.504,0.318,0.795,0.602,0.57,0.654,0.609,0.645,0.373,0.406,1.0,0.861,0.534,0.381,0.365,0.324,0.321,0.319,0.303,0.299,0.285,0.283,0.28,0.278,0.269,0.255,0.245,0.234,0.231,0.229]
|
COD
|
2017656
|
C14H14N4O2
|
data_[H28C28N8O4]
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 [4.7578]
_cell_length_b [13.8845]
_cell_length_c [10.1331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7N2O]
_chemical_formula_sum '[H28 C28 N8 O4]'
_cell_volume [650.9893]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0833 0.1451 0.1080 1.0
H H1 4 0.1177 0.6525 0.1657 1.0
H H2 4 0.1447 0.1110 0.7574 1.0
H H3 4 0.2353 0.1053 0.5505 1.0
H H4 4 0.2756 0.5471 0.5130 1.0
H H5 4 0.3367 0.0161 0.7969 1.0
H H6 4 0.4832 0.7441 0.2935 1.0
C C7 4 0.0343 0.6685 0.4746 1.0
C C8 4 0.1514 0.7145 0.1330 1.0
C C9 4 0.2493 0.6095 0.5464 1.0
C C10 4 0.3307 0.0804 0.7538 1.0
C C11 4 0.3706 0.7313 0.7104 1.0
C C12 4 0.4257 0.6407 0.6662 1.0
C C13 4 0.4898 0.5016 0.9235 1.0
N N14 4 0.0172 0.2430 0.4846 1.0
N N15 4 0.3418 0.0681 0.6129 1.0
O O16 4 0.3332 0.0539 0.3447 1.0
]
|
[0.256,0.266,0.326,0.294,0.412,0.358,0.31,0.358,0.173,0.511,0.67,0.486,0.622,0.235,0.545,0.607,0.594,0.266,0.212,0.571,1.0,0.597,0.498,0.492,0.338,0.322,0.301,0.27,0.217,0.214,0.207,0.201,0.156,0.146,0.146,0.137,0.135,0.133,0.122,0.116]
|
COD
|
2108553
|
BCsH2O8P2
|
data_[Cs8B8P16H16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.7578]
_cell_length_b [7.4869]
_cell_length_c [13.4002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.6460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsBP2(HO4)2]
_chemical_formula_sum '[Cs8 B8 P16 H16 O64]'
_cell_volume [1458.0263]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1187 0.2861 0.6202 1.0
B B1 8 0.2418 0.0138 0.5219 1.0
P P2 8 0.1356 0.2278 0.2933 1.0
P P3 8 0.1441 0.2977 0.9672 1.0
H H4 8 0.0220 0.3010 0.2580 0.5
H H5 8 0.0240 0.2600 0.7840 0.5
H H6 8 0.1180 0.8140 0.6260 1.0
O O7 8 0.0412 0.3082 0.2122 1.0
O O8 8 0.0830 0.2626 0.8175 1.0
O O9 8 0.0938 0.3173 0.0145 1.0
O O10 8 0.1396 0.8812 0.7007 1.0
O O11 8 0.1584 0.1091 0.4064 1.0
O O12 8 0.2006 0.4732 0.0073 1.0
O O13 8 0.2095 0.6247 0.8558 1.0
O O14 8 0.2165 0.1462 0.0521 1.0
]
|
[0.2,0.405,0.59,0.407,0.625,0.439,0.977,0.584,0.922,0.933,0.43,0.7,0.812,0.86,0.631,0.708,0.423,0.613,0.864,0.626,1.0,0.923,0.912,0.852,0.748,0.681,0.57,0.457,0.403,0.392,0.354,0.346,0.334,0.318,0.311,0.306,0.296,0.287,0.273,0.267]
|
COD
|
4320502
|
NiO
|
data_[Ni4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.1986]
_cell_length_b [4.1986]
_cell_length_c [4.1986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NiO]
_chemical_formula_sum '[Ni4 O4]'
_cell_volume [74.0166]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.0000 0.0000 1.0
O O1 4 0.0000 0.0000 0.5000 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2014326
|
C3H5NS2
|
data_[H10C6S4N2]
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 [P-1]
_cell_length_a [5.4845]
_cell_length_b [6.4997]
_cell_length_c [7.6758]
_cell_angle_alpha [84.1210]
_cell_angle_beta [73.8160]
_cell_angle_gamma [71.7920]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C3S2N]
_chemical_formula_sum '[H10 C6 S4 N2]'
_cell_volume [249.5875]
_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 0.0153 0.5895 0.1550 1.0
H H1 2 0.1306 0.5519 0.3303 1.0
H H2 2 0.2820 0.1750 0.6100 1.0
H H3 2 0.3492 0.7108 0.9998 1.0
H H4 2 0.4659 0.6712 0.1747 1.0
C C5 2 0.0745 0.6598 0.2374 1.0
C C6 2 0.1110 0.9609 0.7000 1.0
C C7 2 0.3062 0.7426 0.1302 1.0
S S8 2 0.2040 0.0324 0.1627 1.0
S S9 2 0.3325 0.7287 0.6152 1.0
N N10 2 0.1418 0.1560 0.6759 1.0
]
|
[0.381,0.298,0.427,0.213,0.593,0.56,0.315,0.386,0.567,0.374,0.689,0.579,0.327,0.419,0.648,0.599,0.574,0.268,0.532,0.612,1.0,0.881,0.784,0.771,0.729,0.69,0.666,0.643,0.573,0.573,0.522,0.521,0.512,0.504,0.503,0.487,0.474,0.463,0.448,0.417]
|
COD
|
2011184
|
C17H16OS
|
data_[H64C68S4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8670]
_cell_length_b [24.2840]
_cell_length_c [5.4270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H16C17SO]
_chemical_formula_sum '[H64 C68 S4 O4]'
_cell_volume [1432.1540]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0330 0.5420 0.1890 1.0
H H1 8 0.0530 0.1970 0.6840 1.0
H H2 8 0.0779 0.1652 0.4240 1.0
H H3 8 0.0930 0.6207 0.9760 1.0
H H4 8 0.1410 0.5125 0.5320 1.0
H H5 8 0.1450 0.1461 0.9830 1.0
H H6 8 0.2010 0.0632 0.1950 1.0
H H7 8 0.2143 0.6970 0.9300 1.0
C C8 8 0.0991 0.5611 0.2482 1.0
C C9 8 0.1013 0.1975 0.5219 1.0
C C10 8 0.1312 0.6090 0.1252 1.0
C C11 8 0.1609 0.5449 0.4537 1.0
C C12 8 0.2127 0.1243 0.9227 1.0
C C13 8 0.2264 0.6411 0.2105 1.0
C C14 8 0.2394 0.1935 0.5821 1.0
C C15 8 0.2452 0.0768 0.0424 1.0
C C16 4 0.0661 0.2500 0.3963 1.0
S S17 4 0.2133 0.7500 0.2784 1.0
O O18 4 0.0090 0.2500 0.2052 1.0
]
|
[0.366,0.38,0.099,0.462,0.369,0.559,0.332,0.829,0.181,0.796,0.464,0.985,0.776,0.6,0.776,0.526,0.773,0.685,0.57,0.685,1.0,0.462,0.404,0.32,0.314,0.294,0.216,0.179,0.177,0.177,0.163,0.15,0.145,0.129,0.106,0.102,0.1,0.098,0.084,0.082]
|
COD
|
2013125
|
C6H4INO2
|
data_[H8C12I2N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.9770]
_cell_length_b [5.2240]
_cell_length_c [11.9720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H4C6INO2]
_chemical_formula_sum '[H8 C12 I2 N2 O4]'
_cell_volume [362.0955]
_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 0.0344 0.3532 0.3301 1.0
H H1 2 0.0792 0.5110 0.5700 1.0
H H2 2 0.2319 0.0531 0.8196 1.0
H H3 2 0.2711 0.0665 0.2237 1.0
C C4 2 0.1192 0.7949 0.6909 1.0
C C5 2 0.1847 0.5909 0.6315 1.0
C C6 2 0.2770 0.9138 0.7806 1.0
C C7 2 0.4122 0.5110 0.6668 1.0
C C8 2 0.4248 0.1243 0.2443 1.0
C C9 2 0.4958 0.3234 0.1879 1.0
I I10 2 0.2559 0.5092 0.0553 1.0
N N11 2 0.4904 0.2973 0.6067 1.0
O O12 2 0.3066 0.7329 0.3634 1.0
O O13 2 0.3463 0.1920 0.5273 1.0
]
|
[0.282,0.255,0.391,0.208,0.381,0.662,0.331,0.269,0.319,0.393,0.393,0.522,0.255,0.393,0.422,0.506,0.282,0.474,0.543,0.512,1.0,0.914,0.893,0.851,0.786,0.756,0.727,0.727,0.696,0.69,0.686,0.673,0.658,0.649,0.625,0.612,0.604,0.572,0.568,0.535]
|
COD
|
2230028
|
Cl6DyNa3
|
data_[Na6Dy2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8791]
_cell_length_b [7.2816]
_cell_length_c [12.1988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5002]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3DyCl6]
_chemical_formula_sum '[Na6 Dy2 Cl12]'
_cell_volume [509.5417]
_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 0.2796 0.0749 0.7578 1.0
Na Na1 2 0.5000 0.0000 0.5000 1.0
Dy Dy2 2 0.0000 0.0000 0.0000 1.0
Cl Cl3 4 0.1013 0.0652 0.2394 1.0
Cl Cl4 4 0.2458 0.6948 0.0774 1.0
Cl Cl5 4 0.3787 0.1789 0.0638 1.0
]
|
[0.328,0.498,0.392,0.399,0.504,0.482,0.437,0.332,0.495,0.322,0.444,0.597,0.48,0.672,0.443,0.862,0.589,0.594,0.482,0.905,1.0,0.796,0.746,0.668,0.662,0.652,0.571,0.557,0.505,0.467,0.439,0.438,0.42,0.416,0.407,0.403,0.4,0.398,0.379,0.361]
|
COD
|
2233071
|
C6H5N5
|
data_[H10C12N10]
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 [P-1]
_cell_length_a [5.6929]
_cell_length_b [7.7355]
_cell_length_c [8.6102]
_cell_angle_alpha [67.2330]
_cell_angle_beta [80.7550]
_cell_angle_gamma [69.8370]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C6N5]
_chemical_formula_sum '[H10 C12 N10]'
_cell_volume [328.0388]
_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 0.0795 0.3578 0.9213 1.0
H H1 2 0.2298 0.1438 0.3329 1.0
H H2 2 0.3095 0.6009 0.6157 1.0
H H3 2 0.3578 0.2764 0.4891 1.0
H H4 2 0.3898 0.8746 0.1478 1.0
C C5 2 0.0005 0.6975 0.1241 1.0
C C6 2 0.2575 0.8247 0.1620 1.0
C C7 2 0.3340 0.7431 0.8998 1.0
C C8 2 0.3638 0.6558 0.6765 1.0
C C9 2 0.3643 0.1930 0.2931 1.0
C C10 2 0.4380 0.2719 0.3871 1.0
N N11 2 0.0695 0.2686 0.7372 1.0
N N12 2 0.0968 0.8138 0.2877 1.0
N N13 2 0.2069 0.7535 0.0533 1.0
N N14 2 0.2458 0.6615 0.8229 1.0
N N15 2 0.4774 0.1834 0.1462 1.0
]
|
[0.316,0.292,0.199,0.59,0.276,0.269,0.249,0.196,0.124,0.654,0.446,0.358,0.54,0.453,0.549,0.55,0.609,0.535,0.564,0.867,1.0,0.763,0.346,0.263,0.161,0.145,0.14,0.115,0.103,0.095,0.094,0.091,0.088,0.084,0.077,0.062,0.062,0.061,0.053,0.047]
|
COD
|
2239771
|
C6H4KN3O3S
|
data_[K4H16C24S4N12O12]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4220]
_cell_length_b [7.9937]
_cell_length_c [19.2670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KH4C6S(NO)3]
_chemical_formula_sum '[K4 H16 C24 S4 N12 O12]'
_cell_volume [835.0673]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0102 0.1798 0.2351 1.0
H H1 4 0.0470 0.1530 0.5228 1.0
H H2 4 0.0950 0.0650 0.4069 1.0
H H3 4 0.1650 0.5740 0.4203 1.0
H H4 4 0.2300 0.6500 0.5348 1.0
C C5 4 0.0598 0.5410 0.4537 1.0
C C6 4 0.0680 0.0448 0.9265 1.0
C C7 4 0.1009 0.5873 0.5220 1.0
C C8 4 0.1523 0.9515 0.0629 1.0
C C9 4 0.1787 0.0909 0.5118 1.0
C C10 4 0.2204 0.0433 0.4433 1.0
S S11 4 0.0070 0.1039 0.8393 1.0
N N12 4 0.0882 0.6672 0.8305 1.0
N N13 4 0.1000 0.1318 0.6500 1.0
N N14 4 0.1834 0.9058 0.1344 1.0
O O15 4 0.0157 0.7848 0.6605 1.0
O O16 4 0.2181 0.0487 0.7989 1.0
O O17 4 0.2217 0.5217 0.6799 1.0
]
|
[0.653,0.624,0.584,0.429,0.487,0.226,0.226,0.22,0.77,0.459,0.459,0.252,0.102,0.312,0.238,0.753,0.312,0.778,0.382,0.52,1.0,0.952,0.914,0.869,0.859,0.781,0.778,0.767,0.767,0.764,0.764,0.747,0.736,0.716,0.711,0.688,0.682,0.663,0.662,0.654]
|
COD
|
2105095
|
C3H7NO3
|
data_[H28C12N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8307]
_cell_length_b [8.9560]
_cell_length_c [10.3708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C3NO3]
_chemical_formula_sum '[H28 C12 N4 O12]'
_cell_volume [431.6298]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0997 0.6127 0.1629 1.0
H H1 4 0.1890 0.7062 0.0669 1.0
H H2 4 0.2125 0.5621 0.4218 1.0
H H3 4 0.3790 0.5895 0.1386 1.0
H H4 4 0.3899 0.2410 0.5504 1.0
H H5 4 0.4070 0.1033 0.1216 1.0
H H6 4 0.4513 0.1892 0.7672 1.0
C C7 4 0.1669 0.6094 0.7536 1.0
C C8 4 0.3810 0.7339 0.7538 1.0
C C9 4 0.4833 0.6916 0.3871 1.0
N N10 4 0.2488 0.6576 0.1445 1.0
O O11 4 0.0701 0.1133 0.8313 1.0
O O12 4 0.2497 0.5104 0.8426 1.0
O O13 4 0.2525 0.6502 0.4390 1.0
]
|
[0.468,0.395,0.463,0.307,0.545,0.341,0.304,0.424,0.564,0.539,0.459,0.736,0.472,0.722,0.545,0.946,0.71,0.695,0.912,0.838,1.0,0.796,0.573,0.457,0.449,0.396,0.394,0.394,0.323,0.311,0.286,0.245,0.242,0.241,0.223,0.222,0.221,0.201,0.196,0.195]
|
COD
|
2200607
|
C6H8N2
|
data_[H32C24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4520]
_cell_length_b [10.7250]
_cell_length_c [7.2870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3N]
_chemical_formula_sum '[H32 C24 N8]'
_cell_volume [582.3846]
_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 0.0054 0.6063 0.5295 1.0
H H1 4 0.0284 0.1710 0.4902 1.0
H H2 4 0.0547 0.5992 0.2071 1.0
H H3 4 0.1693 0.5821 0.9997 1.0
H H4 4 0.2525 0.1173 0.7584 1.0
H H5 4 0.3126 0.2316 0.1834 1.0
H H6 4 0.3503 0.1386 0.5423 1.0
H H7 4 0.4804 0.0470 0.2236 1.0
C C8 4 0.0937 0.6466 0.0828 1.0
C C9 4 0.1393 0.6198 0.5883 1.0
C C10 4 0.2038 0.7399 0.6244 1.0
C C11 4 0.3512 0.1713 0.6841 1.0
C C12 4 0.3992 0.5353 0.6951 1.0
C C13 4 0.4657 0.6550 0.7330 1.0
N N14 4 0.2365 0.5172 0.6224 1.0
N N15 4 0.3676 0.7431 0.1969 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
|
2239564
|
Ba4GaN3O
|
data_[Ba32Ga8N24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.8130]
_cell_length_b [25.6453]
_cell_length_c [7.9162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ba4GaN3O]
_chemical_formula_sum '[Ba32 Ga8 N24 O8]'
_cell_volume [1586.1431]
_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 0.0313 0.0617 0.1615 1.0
Ba Ba1 8 0.0438 0.7351 0.7380 1.0
Ba Ba2 8 0.1331 0.5709 0.8261 1.0
Ba Ba3 8 0.2053 0.1527 0.4608 1.0
Ga Ga4 8 0.2064 0.1718 0.0168 1.0
N N5 8 0.0710 0.1315 0.8614 1.0
N N6 8 0.1370 0.6319 0.1492 1.0
N N7 8 0.1943 0.2448 0.0124 1.0
O O8 8 0.2416 0.0314 0.4918 1.0
]
|
[0.799,0.264,0.845,0.294,0.917,0.704,0.515,0.575,0.293,0.576,0.667,0.407,0.533,0.557,0.429,0.653,0.342,0.285,0.749,0.408,1.0,0.795,0.613,0.371,0.352,0.278,0.276,0.245,0.241,0.237,0.236,0.231,0.23,0.222,0.219,0.204,0.179,0.174,0.173,0.165]
|
COD
|
2223954
|
C7H4BrNO3
|
data_[H16C28Br4N4O12]
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 [8.1578]
_cell_length_b [6.3079]
_cell_length_c [15.0537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C7BrNO3]
_chemical_formula_sum '[H16 C28 Br4 N4 O12]'
_cell_volume [774.3390]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2653 0.5227 0.7584 1.0
H H1 4 0.2910 0.5545 0.3803 1.0
H H2 4 0.4088 0.6881 0.2098 1.0
H H3 4 0.4348 0.6340 0.0587 1.0
C C4 4 0.2073 0.0940 0.1376 1.0
C C5 4 0.2254 0.0689 0.0470 1.0
C C6 4 0.2767 0.5454 0.6979 1.0
C C7 4 0.3125 0.6054 0.5175 1.0
C C8 4 0.3397 0.6456 0.4218 1.0
C C9 4 0.3621 0.7169 0.6692 1.0
C C10 4 0.3785 0.7478 0.5787 1.0
Br Br11 4 0.1466 0.2248 0.4655 1.0
N N12 4 0.1141 0.2271 0.6740 1.0
O O13 4 0.0180 0.6829 0.8608 1.0
O O14 4 0.1725 0.1401 0.7388 1.0
O O15 4 0.4218 0.7094 0.8951 1.0
]
|
[0.337,0.242,0.307,0.333,0.413,0.364,0.42,0.568,0.398,0.551,0.503,0.513,0.487,0.702,0.633,0.612,0.497,0.489,0.513,0.293,1.0,0.546,0.532,0.495,0.368,0.333,0.318,0.311,0.265,0.261,0.228,0.206,0.191,0.185,0.183,0.182,0.177,0.177,0.169,0.169]
|
COD
|
2202012
|
C2H4N2NiS4
|
data_[Ni4H16C8S16N8]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1310]
_cell_length_b [12.9170]
_cell_length_c [10.9590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.2930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH4C2(S2N)2]
_chemical_formula_sum '[Ni4 H16 C8 S16 N8]'
_cell_volume [769.9521]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1140 0.6282 0.4765 1.0
H H1 4 0.1329 0.5758 0.9353 1.0
H H2 4 0.3459 0.0009 0.5215 1.0
H H3 4 0.3862 0.6538 0.3793 1.0
H H4 4 0.3993 0.2297 0.0327 1.0
C C5 4 0.1049 0.0248 0.2973 1.0
C C6 4 0.3498 0.7387 0.7458 1.0
S S7 4 0.0711 0.7276 0.0646 1.0
S S8 4 0.1681 0.0107 0.8850 1.0
S S9 4 0.2271 0.1320 0.2766 1.0
S S10 4 0.4651 0.6300 0.7261 1.0
N N11 4 0.2054 0.5218 0.9327 1.0
N N12 4 0.4573 0.7093 0.3787 1.0
]
|
[0.737,0.437,0.812,0.479,0.791,0.579,0.34,0.4,0.415,0.285,0.768,0.315,0.783,0.437,0.374,0.592,0.703,0.42,0.65,0.293,1.0,0.699,0.549,0.492,0.477,0.392,0.386,0.368,0.347,0.334,0.332,0.33,0.309,0.297,0.294,0.266,0.258,0.256,0.256,0.243]
|
COD
|
2221077
|
C6H3ClINO2
|
data_[H12C24I4N4Cl4O8]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.1583]
_cell_length_b [14.5213]
_cell_length_c [13.7990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C6INClO2]
_chemical_formula_sum '[H12 C24 I4 N4 Cl4 O8]'
_cell_volume [831.8045]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0860 0.2280 0.3360 1.0
H H1 4 0.3250 0.1790 0.7230 1.0
H H2 4 0.3920 0.1090 0.0450 1.0
C C3 4 0.1064 0.1098 0.2574 1.0
C C4 4 0.1504 0.2032 0.2764 1.0
C C5 4 0.2016 0.0769 0.1692 1.0
C C6 4 0.2833 0.2401 0.7098 1.0
C C7 4 0.3366 0.1329 0.1020 1.0
C C8 4 0.3754 0.2250 0.1233 1.0
I I9 4 0.0861 0.5302 0.1344 1.0
N N10 4 0.1689 0.5209 0.6426 1.0
Cl Cl11 4 0.4577 0.7033 0.9608 1.0
O O12 4 0.0923 0.0561 0.8472 0.494
O O13 4 0.1343 0.5393 0.5522 0.506
O O14 4 0.1842 0.5814 0.7012 0.506
O O15 4 0.4074 0.5577 0.6171 0.494
]
|
[0.274,0.285,0.308,0.272,0.364,0.287,0.32,0.254,0.143,0.387,0.326,0.532,0.424,0.535,0.238,0.505,0.387,0.459,0.491,0.297,1.0,0.761,0.727,0.523,0.519,0.48,0.405,0.394,0.385,0.385,0.349,0.339,0.326,0.324,0.317,0.31,0.291,0.276,0.262,0.258]
|
COD
|
2108776
|
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 [8.2040]
_cell_length_b [8.6809]
_cell_length_c [8.8540]
_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 [630.5651]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0078 0.9017 0.0581 1.0
H H1 4 0.0116 0.5892 0.7463 1.0
H H2 4 0.0180 0.6486 0.5789 1.0
H H3 4 0.0204 0.7346 0.3311 1.0
H H4 4 0.0634 0.2350 0.4254 1.0
H H5 4 0.1101 0.3432 0.8573 1.0
H H6 4 0.1584 0.9169 0.3983 1.0
H H7 4 0.1780 0.5308 0.0362 1.0
H H8 4 0.2011 0.4671 0.2561 1.0
H H9 4 0.2018 0.7808 0.8148 1.0
H H10 4 0.2329 0.0591 0.1548 1.0
H H11 4 0.2385 0.7591 0.1455 1.0
C C12 4 0.0027 0.3305 0.2232 1.0
C C13 4 0.0206 0.8045 0.1107 1.0
C C14 4 0.0280 0.6797 0.6838 1.0
C C15 4 0.1748 0.3812 0.1886 1.0
C C16 4 0.1955 0.7427 0.7107 1.0
O O17 4 0.0927 0.2901 0.7825 1.0
O O18 4 0.1121 0.9445 0.3208 1.0
O O19 4 0.1753 0.7420 0.0758 1.0
O O20 4 0.1852 0.4366 0.0365 1.0
O O21 4 0.2243 0.8698 0.6086 1.0
]
|
[0.223,0.356,0.257,0.253,0.432,0.25,0.427,0.427,0.281,0.281,0.333,0.349,0.349,0.502,0.592,0.502,0.592,0.433,0.433,0.43,1.0,0.799,0.752,0.564,0.413,0.396,0.381,0.376,0.341,0.338,0.317,0.246,0.244,0.226,0.223,0.222,0.213,0.181,0.177,0.166]
|
COD
|
1560835
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7300]
_cell_length_b [8.9030]
_cell_length_c [12.9370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1005.4644]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2774 0.1904 0.9987 1.0
P P1 4 0.0067 0.0031 0.1722 1.0
P P2 4 0.2266 0.5513 0.1642 1.0
P P3 4 0.2459 0.5468 0.8347 1.0
P P4 4 0.3147 0.7447 0.4999 1.0
P P5 4 0.4919 0.5055 0.2976 1.0
O O6 4 0.0791 0.1241 0.1126 1.0
O O7 4 0.0832 0.1156 0.8780 1.0
O O8 4 0.0902 0.5830 0.2381 1.0
O O9 4 0.1345 0.5803 0.7420 1.0
O O10 4 0.2050 0.6866 0.0881 1.0
O O11 4 0.2215 0.0942 0.3898 1.0
O O12 4 0.2220 0.6912 0.9013 1.0
O O13 4 0.2334 0.0960 0.6157 1.0
O O14 4 0.2902 0.5820 0.5001 1.0
O O15 4 0.3714 0.5993 0.2281 1.0
O O16 4 0.4087 0.5721 0.7917 1.0
O O17 4 0.4120 0.1170 0.8513 1.0
O O18 4 0.4133 0.1180 0.1476 1.0
O O19 4 0.4692 0.6864 0.0052 1.0
]
|
[0.269,0.274,0.341,0.272,0.524,0.523,0.465,0.671,0.226,0.476,0.666,0.48,0.673,0.913,0.812,0.472,0.912,0.704,0.472,0.892,1.0,0.991,0.832,0.761,0.624,0.618,0.613,0.596,0.498,0.451,0.442,0.415,0.409,0.403,0.384,0.384,0.373,0.364,0.363,0.358]
|
COD
|
2219806
|
C2H9ClN2O3
|
data_[H36C8N8Cl4O12]
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 [12.6621]
_cell_length_b [7.6444]
_cell_length_c [6.6948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C2N2ClO3]
_chemical_formula_sum '[H36 C8 N8 Cl4 O12]'
_cell_volume [642.9091]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0108 0.5405 0.7598 0.75
H H1 4 0.0141 0.5700 0.2332 0.25
H H2 4 0.0231 0.1498 0.3470 0.75
H H3 4 0.0731 0.5712 0.8330 0.25
H H4 4 0.0854 0.1191 0.4201 0.25
H H5 4 0.1104 0.0086 0.4131 0.75
H H6 4 0.2570 0.1422 0.9360 1.0
H H7 4 0.2658 0.6740 0.2970 1.0
H H8 4 0.3269 0.5310 0.2330 1.0
H H9 4 0.3572 0.6100 0.4390 1.0
H H10 4 0.4630 0.6090 0.7490 1.0
H H11 4 0.4948 0.2160 0.8670 1.0
C C12 4 0.0607 0.0505 0.3034 1.0
C C13 4 0.1726 0.5255 0.5632 1.0
N N14 4 0.2284 0.0405 0.9182 1.0
N N15 4 0.3009 0.5791 0.3456 1.0
Cl Cl16 4 0.3537 0.0976 0.4507 1.0
O O17 4 0.1177 0.1013 0.1380 1.0
O O18 4 0.1695 0.6799 0.6050 1.0
O O19 4 0.4454 0.6831 0.6633 1.0
]
|
[0.489,0.615,0.356,0.835,0.304,0.398,0.524,0.344,0.258,0.33,0.205,0.63,0.409,0.557,0.614,0.881,0.461,0.42,0.851,0.293,1.0,0.748,0.666,0.317,0.308,0.283,0.246,0.241,0.239,0.189,0.186,0.18,0.176,0.174,0.167,0.167,0.167,0.159,0.148,0.148]
|
COD
|
2202125
|
C6H8N4O2
|
data_[H32C24N16O8]
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 [7.3590]
_cell_length_b [10.2610]
_cell_length_c [10.0050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3N2O]
_chemical_formula_sum '[H32 C24 N16 O8]'
_cell_volume [740.8392]
_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 0.0302 0.2377 0.8164 1.0
H H1 4 0.0803 0.5406 0.1383 1.0
H H2 4 0.2273 0.6266 0.1138 1.0
H H3 4 0.2525 0.6025 0.3716 1.0
H H4 4 0.2856 0.1543 0.2342 1.0
H H5 4 0.4053 0.6406 0.8419 1.0
H H6 4 0.4094 0.0922 0.6963 1.0
H H7 4 0.4760 0.0014 0.3794 1.0
C C8 4 0.0653 0.2453 0.5088 1.0
C C9 4 0.1763 0.1324 0.0307 1.0
C C10 4 0.2780 0.0970 0.1613 1.0
C C11 4 0.3538 0.6049 0.5629 1.0
C C12 4 0.3635 0.5196 0.6797 1.0
C C13 4 0.4681 0.5669 0.8129 1.0
N N14 4 0.0049 0.7174 0.1206 1.0
N N15 4 0.1351 0.6173 0.1588 1.0
N N16 4 0.1661 0.0585 0.9242 1.0
N N17 4 0.2562 0.5551 0.4430 1.0
O O18 4 0.0374 0.1789 0.6050 1.0
O O19 4 0.4247 0.7134 0.5652 1.0
]
|
[0.289,0.322,0.236,0.373,0.623,0.335,0.587,0.311,0.192,0.265,0.364,0.139,0.413,0.432,0.475,0.835,0.388,0.322,0.48,0.579,1.0,0.607,0.514,0.472,0.416,0.412,0.333,0.302,0.29,0.288,0.277,0.277,0.257,0.255,0.238,0.227,0.215,0.211,0.196,0.192]
|
COD
|
3500032
|
C7H5ClN2O4
|
data_[H20C28N8Cl4O16]
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 [8.5171]
_cell_length_b [8.4949]
_cell_length_c [12.0795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7N2ClO4]
_chemical_formula_sum '[H20 C28 N8 Cl4 O16]'
_cell_volume [839.5699]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0295 0.5243 0.7210 1.0
H H1 4 0.0709 0.1210 0.7128 1.0
H H2 4 0.1162 0.6734 0.4266 1.0
H H3 4 0.3711 0.1021 0.7645 1.0
H H4 4 0.4092 0.2343 0.5410 1.0
C C5 4 0.0688 0.0794 0.7861 1.0
C C6 4 0.2111 0.6478 0.4069 1.0
C C7 4 0.2173 0.5200 0.3357 1.0
C C8 4 0.3520 0.7351 0.4521 1.0
C C9 4 0.3637 0.0170 0.8114 1.0
C C10 4 0.4994 0.7035 0.4292 1.0
C C11 4 0.4996 0.5758 0.3579 1.0
N N12 4 0.3467 0.0367 0.1688 1.0
N N13 4 0.3469 0.6323 0.0292 1.0
Cl Cl14 4 0.0669 0.2432 0.8809 1.0
O O15 4 0.2144 0.5713 0.0228 1.0
O O16 4 0.2445 0.1417 0.1587 1.0
O O17 4 0.3287 0.5988 0.6986 1.0
O O18 4 0.4774 0.5900 0.0960 1.0
]
|
[0.401,0.876,0.342,0.463,0.492,0.289,0.594,0.301,0.332,0.392,0.724,0.739,0.577,0.49,0.268,0.333,0.354,0.116,0.588,0.417,1.0,0.943,0.796,0.735,0.72,0.713,0.567,0.545,0.495,0.482,0.455,0.364,0.358,0.33,0.323,0.303,0.299,0.252,0.225,0.214]
|
COD
|
2012560
|
AlF6HHg3O2
|
data_[Al3Hg9O6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2621]
_cell_length_b [7.2621]
_cell_length_c [10.4415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [AlHg3(OF3)2]
_chemical_formula_sum '[Al3 Hg9 O6 F18]'
_cell_volume [476.8897]
_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
[
Al Al0 3 0.0000 0.0000 0.0000 1.0
Hg Hg1 9 0.0000 0.5000 0.0000 1.0
O O2 6 0.0000 0.0000 0.3773 1.0
F F3 18 0.0980 0.5490 0.7654 1.0
]
|
[0.397,0.564,0.84,0.926,0.684,0.84,0.747,0.835,0.564,0.329,0.431,0.835,0.397,0.713,0.713,0.78,-100,-100,-100,-100,1.0,0.891,0.79,0.765,0.667,0.565,0.149,0.142,0.07,0.069,0.056,0.052,0.052,0.05,0.036,0.007,-100,-100,-100,-100]
|
COD
|
2201224
|
C14H24N4Ni2O8
|
data_[Ni8H96C56N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [15.4800]
_cell_length_b [15.6380]
_cell_length_c [8.0480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [NiH12C7(NO2)2]
_chemical_formula_sum '[Ni8 H96 C56 N16 O32]'
_cell_volume [1948.2296]
_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
[
Ni Ni0 8 0.0000 0.0591 0.1156 1.0
H H1 16 0.0777 0.1229 0.4610 1.0
H H2 16 0.1290 0.1725 0.3234 1.0
H H3 16 0.1865 0.1742 0.7393 1.0
H H4 16 0.2140 0.4143 0.6646 1.0
H H5 16 0.2469 0.1130 0.8410 1.0
H H6 8 0.0000 0.1999 0.6698 1.0
H H7 8 0.0507 0.2500 0.1085 1.0
C C8 16 0.0774 0.1736 0.3915 1.0
C C9 16 0.1209 0.0742 0.8432 1.0
C C10 16 0.1992 0.1155 0.7649 1.0
C C11 4 0.0000 0.2500 0.1794 1.0
C C12 4 0.0000 0.2500 0.5988 1.0
N N13 8 0.0000 0.1718 0.2823 1.0
N N14 8 0.0788 0.2500 0.4975 1.0
O O15 16 0.0903 0.0092 0.7750 1.0
O O16 16 0.0920 0.1076 0.9735 1.0
]
|
[0.245,0.201,0.511,0.63,0.089,0.866,0.473,0.319,0.179,0.729,0.763,0.501,0.393,0.835,0.882,0.815,0.561,0.629,0.949,0.694,1.0,0.53,0.302,0.279,0.251,0.249,0.246,0.239,0.199,0.198,0.194,0.191,0.189,0.188,0.171,0.168,0.152,0.152,0.15,0.145]
|
COD
|
2220533
|
C8H7NO5
|
data_[H28C32N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8810]
_cell_length_b [5.0543]
_cell_length_c [18.1999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8NO5]
_chemical_formula_sum '[H28 C32 N4 O20]'
_cell_volume [840.6226]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0491 0.2380 0.4959 1.0
H H1 4 0.1230 0.2425 0.9423 1.0
H H2 4 0.1672 0.0438 0.0190 1.0
H H3 4 0.2118 0.5081 0.6751 1.0
H H4 4 0.2136 0.6192 0.3486 1.0
H H5 4 0.4343 0.7196 0.7666 1.0
H H6 4 0.4841 0.7357 0.5361 1.0
C C7 4 0.1382 0.2225 0.9991 1.0
C C8 4 0.2311 0.2427 0.7645 1.0
C C9 4 0.2555 0.0921 0.5618 1.0
C C10 4 0.2729 0.0463 0.2329 1.0
C C11 4 0.3208 0.1545 0.8513 1.0
C C12 4 0.4044 0.5816 0.7872 1.0
C C13 4 0.4536 0.2116 0.4060 1.0
C C14 4 0.4911 0.0030 0.3738 1.0
N N15 4 0.0892 0.1222 0.7055 1.0
O O16 4 0.0040 0.2271 0.6348 1.0
O O17 4 0.0568 0.5842 0.2290 1.0
O O18 4 0.2453 0.5804 0.1033 1.0
O O19 4 0.2884 0.5450 0.3869 1.0
O O20 4 0.3845 0.1460 0.5675 1.0
]
|
[0.856,0.873,0.888,0.897,0.641,0.565,0.508,0.704,0.486,0.88,0.444,0.46,0.612,0.595,0.675,0.455,0.294,0.674,0.845,0.548,1.0,0.795,0.753,0.576,0.554,0.515,0.492,0.491,0.479,0.445,0.41,0.408,0.39,0.377,0.37,0.37,0.363,0.353,0.336,0.336]
|
COD
|
2212690
|
C4H10N2O
|
data_[H80C32N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [4.8781]
_cell_length_b [21.6770]
_cell_length_c [11.0189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H10C4N2O]
_chemical_formula_sum '[H80 C32 N16 O8]'
_cell_volume [1165.1668]
_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 0.0180 0.6498 0.1110 1.0
H H1 8 0.0210 0.0539 0.8920 1.0
H H2 8 0.0340 0.6446 0.5310 1.0
H H3 8 0.0530 0.6966 0.9030 1.0
H H4 8 0.1430 0.5115 0.2080 1.0
H H5 8 0.1960 0.1935 0.6910 1.0
H H6 8 0.2080 0.2355 0.5740 1.0
H H7 8 0.2340 0.5373 0.0920 1.0
H H8 8 0.2450 0.6196 0.3510 1.0
H H9 8 0.2480 0.1876 0.3600 1.0
C C10 8 0.1531 0.1971 0.6032 1.0
C C11 8 0.1629 0.0838 0.5760 1.0
C C12 8 0.1864 0.1506 0.3948 1.0
C C13 8 0.2315 0.6445 0.5270 1.0
N N14 8 0.1473 0.5440 0.6130 1.0
N N15 8 0.2097 0.0153 0.1590 1.0
O O16 8 0.0857 0.5724 0.9198 1.0
]
|
[0.87,0.239,0.179,0.409,0.636,0.419,0.659,0.696,0.46,0.45,0.091,0.601,0.328,0.43,0.367,0.342,0.422,0.29,0.287,0.225,1.0,0.661,0.643,0.643,0.491,0.491,0.405,0.319,0.311,0.304,0.252,0.216,0.168,0.166,0.163,0.159,0.152,0.147,0.141,0.138]
|
COD
|
2008440
|
C8H14CdO2S4
|
data_[Cd2H56C32S16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [20.6520]
_cell_length_b [8.8934]
_cell_length_c [7.5917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [CdH28C16(S2O)4]
_chemical_formula_sum '[Cd2 H56 C32 S16 O8]'
_cell_volume [1394.3409]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.2300 0.5
H H1 8 0.1124 0.0491 0.8745 1.0
H H2 8 0.1580 0.1518 0.9836 1.0
H H3 8 0.1840 0.0027 0.9044 1.0
H H4 8 0.1861 0.2179 0.6200 1.0
H H5 8 0.2130 0.3555 0.8325 1.0
H H6 8 0.2349 0.2344 0.2930 1.0
H H7 8 0.2363 0.3295 0.6407 1.0
C C8 8 0.0796 0.1972 0.5315 1.0
C C9 8 0.1554 0.0849 0.8852 1.0
C C10 8 0.1742 0.1655 0.7226 1.0
C C11 8 0.2269 0.2818 0.7498 1.0
S S12 8 0.0115 0.2947 0.4910 1.0
S S13 8 0.1008 0.0424 0.4142 1.0
O O14 8 0.1172 0.2498 0.6585 1.0
]
|
[0.88,0.88,0.542,0.542,0.717,0.344,0.748,0.748,0.191,0.191,0.584,0.584,0.584,0.584,0.265,0.265,0.873,0.357,0.357,0.99,1.0,1.0,0.961,0.961,0.922,0.916,0.826,0.826,0.788,0.788,0.771,0.771,0.752,0.752,0.733,0.733,0.695,0.68,0.68,0.654]
|
COD
|
2235298
|
C6H5ClN2
|
data_[H10C12N4Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6166]
_cell_length_b [7.6552]
_cell_length_c [8.3495]
_cell_angle_alpha [63.9570]
_cell_angle_beta [69.8300]
_cell_angle_gamma [74.3670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C6N2Cl]
_chemical_formula_sum '[H10 C12 N4 Cl2]'
_cell_volume [353.1571]
_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 0.1217 0.9106 0.7854 1.0
H H1 2 0.1565 0.4042 0.2349 1.0
H H2 2 0.2908 0.8623 0.0122 1.0
H H3 2 0.3103 0.3648 0.4667 1.0
H H4 2 0.3576 0.2900 0.0094 1.0
C C5 2 0.2672 0.8469 0.7802 1.0
C C6 2 0.2844 0.8092 0.4929 1.0
C C7 2 0.3016 0.3411 0.2334 1.0
C C8 2 0.3682 0.8183 0.9144 1.0
C C9 2 0.3882 0.7779 0.6354 1.0
C C10 2 0.3919 0.3182 0.3713 1.0
N N11 2 0.1983 0.8418 0.3722 1.0
N N12 2 0.4202 0.2736 0.0960 1.0
Cl Cl13 2 0.1808 0.3178 0.8263 1.0
]
|
[0.598,0.601,0.322,0.36,0.365,0.314,0.552,0.533,0.564,0.578,0.646,0.49,0.535,0.838,0.304,0.971,0.89,0.766,0.416,0.521,1.0,0.926,0.806,0.647,0.625,0.528,0.481,0.467,0.458,0.422,0.419,0.408,0.392,0.38,0.361,0.356,0.353,0.349,0.349,0.347]
|
COD
|
2016176
|
C10H8Br2CdN2
|
data_[Cd2H16C20Br4N4]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [11.7870]
_cell_length_b [12.5540]
_cell_length_c [3.9242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CdH8C10(BrN)2]
_chemical_formula_sum '[Cd2 H16 C20 Br4 N4]'
_cell_volume [580.6796]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1.0
H H1 8 0.0879 0.3432 0.0000 1.0
H H2 8 0.2194 0.1521 0.0000 1.0
C C3 8 0.1248 0.4087 0.0000 1.0
C C4 8 0.2413 0.4121 0.0000 1.0
C C5 4 0.0629 0.5000 0.0000 1.0
Br Br6 4 0.0000 0.1575 0.5000 1.0
N N7 4 0.2000 0.0000 0.0000 1.0
]
|
[0.928,0.812,0.911,0.731,0.723,0.489,0.568,0.914,0.984,0.784,0.651,0.584,0.578,0.367,0.857,0.973,0.611,0.432,0.829,0.114,1.0,0.836,0.81,0.802,0.749,0.733,0.673,0.633,0.527,0.52,0.422,0.42,0.363,0.358,0.354,0.349,0.299,0.249,0.232,0.227]
|
COD
|
2228760
|
C5H5NO4S
|
data_[H20C20S4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.7980]
_cell_length_b [8.7618]
_cell_length_c [10.6797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H5C5SNO4]
_chemical_formula_sum '[H20 C20 S4 N4 O16]'
_cell_volume [636.1119]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0076 0.6940 0.7930 1.0
H H1 4 0.0440 0.6060 0.9826 1.0
H H2 4 0.1380 0.4630 0.5519 1.0
H H3 4 0.2060 0.9850 0.0173 1.0
H H4 4 0.2330 0.7370 0.6575 1.0
C C5 4 0.0007 0.9061 0.1132 1.0
C C6 4 0.0389 0.3482 0.2661 1.0
C C7 4 0.1563 0.4224 0.4708 1.0
C C8 4 0.1583 0.6134 0.9324 1.0
C C9 4 0.2292 0.3108 0.2349 1.0
S S10 4 0.1537 0.8159 0.3429 1.0
N N11 4 0.1248 0.6682 0.8172 1.0
O O12 4 0.0593 0.7594 0.4542 1.0
O O13 4 0.1838 0.9405 0.0848 1.0
O O14 4 0.2161 0.2917 0.7803 1.0
O O15 4 0.2488 0.9647 0.3601 1.0
]
|
[0.243,0.353,0.235,0.313,0.291,0.292,0.422,0.422,0.418,0.418,0.225,0.268,0.172,0.401,0.612,0.39,0.493,0.493,0.64,0.64,1.0,0.647,0.621,0.387,0.371,0.351,0.314,0.313,0.27,0.267,0.265,0.243,0.222,0.206,0.188,0.182,0.181,0.18,0.173,0.172]
|
COD
|
2100713
|
C7H7NO2
|
data_[H28C28N4O8]
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 [7.6770]
_cell_length_b [5.7731]
_cell_length_c [11.8757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7NO2]
_chemical_formula_sum '[H28 C28 N4 O8]'
_cell_volume [504.3650]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0340 0.5770 0.9260 1.0
H H1 4 0.0630 0.1020 0.2430 1.0
H H2 4 0.2092 0.7323 0.2911 1.0
H H3 4 0.2381 0.1314 0.9020 1.0
H H4 4 0.4010 0.0363 0.7597 1.0
H H5 4 0.4175 0.6925 0.4721 1.0
H H6 4 0.4639 0.0115 0.3962 1.0
C C7 4 0.2041 0.5547 0.6611 1.0
C C8 4 0.2056 0.1447 0.9716 1.0
C C9 4 0.2585 0.7472 0.7285 1.0
C C10 4 0.2642 0.5345 0.5592 1.0
C C11 4 0.3690 0.5900 0.2100 1.0
C C12 4 0.3797 0.7036 0.5397 1.0
C C13 4 0.4479 0.6132 0.1149 1.0
N N14 4 0.1112 0.1817 0.4842 1.0
O O15 4 0.0845 0.0195 0.3955 1.0
O O16 4 0.1051 0.1131 0.1871 1.0
]
|
[0.447,0.37,0.506,0.312,0.474,0.522,0.248,0.847,0.896,0.777,0.499,0.306,0.411,0.581,0.857,0.761,0.807,0.916,0.703,0.569,1.0,0.958,0.789,0.664,0.64,0.614,0.534,0.488,0.468,0.447,0.428,0.42,0.318,0.252,0.243,0.24,0.24,0.211,0.209,0.201]
|
COD
|
2222826
|
C12H16N6O2
|
data_[H64C48N24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.4450]
_cell_length_b [4.8622]
_cell_length_c [13.4460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C6N3O]
_chemical_formula_sum '[H64 C48 N24 O8]'
_cell_volume [1203.7837]
_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 0.0184 0.2341 0.3846 1.0
H H1 8 0.0683 0.0067 0.8846 1.0
H H2 8 0.1024 0.2020 0.0899 1.0
H H3 8 0.1136 0.4523 0.7971 1.0
H H4 8 0.1211 0.0678 0.1945 1.0
H H5 8 0.1503 0.1759 0.5095 1.0
H H6 8 0.1630 0.3321 0.6112 1.0
H H7 8 0.2203 0.2520 0.2854 1.0
C C8 8 0.0321 0.1108 0.6210 1.0
C C9 8 0.1061 0.0287 0.1256 1.0
C C10 8 0.1556 0.4434 0.8388 1.0
C C11 8 0.1629 0.1521 0.5801 1.0
C C12 8 0.2147 0.3911 0.3318 1.0
C C13 8 0.2330 0.3188 0.9562 1.0
N N14 8 0.0250 0.0591 0.3832 1.0
N N15 8 0.1668 0.2615 0.9164 1.0
N N16 8 0.2358 0.0300 0.5935 1.0
O O17 8 0.0272 0.3636 0.6231 1.0
]
|
[0.295,0.258,0.769,0.924,0.528,0.303,0.308,0.91,0.972,0.676,0.757,0.433,0.818,0.652,0.93,0.146,0.223,0.942,0.377,0.259,1.0,0.366,0.244,0.217,0.205,0.17,0.15,0.124,0.112,0.101,0.088,0.083,0.081,0.081,0.076,0.074,0.071,0.06,0.057,0.052]
|
COD
|
2012636
|
CH3CsMoO8P2
|
data_[Cs4Mo4P8H8C4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0859]
_cell_length_b [11.8567]
_cell_length_c [9.2347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsMoP2H2CO8]
_chemical_formula_sum '[Cs4 Mo4 P8 H8 C4 O32]'
_cell_volume [811.8452]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3139 0.6246 0.5154 1.0
Mo Mo1 4 0.0119 0.6279 0.7542 1.0
P P2 4 0.2533 0.2480 0.0724 1.0
P P3 4 0.2685 0.5057 0.0941 1.0
H H4 4 0.1725 0.1149 0.3831 1.0
H H5 4 0.3823 0.1203 0.4698 1.0
C C6 4 0.2711 0.1198 0.4863 1.0
O O7 4 0.0772 0.5189 0.6710 1.0
O O8 4 0.1041 0.2453 0.6318 1.0
O O9 4 0.1283 0.7374 0.7224 1.0
O O10 4 0.1491 0.0134 0.6830 1.0
O O11 4 0.1977 0.6033 0.9750 1.0
O O12 4 0.2154 0.1576 0.9430 1.0
O O13 4 0.4390 0.2234 0.2024 1.0
O O14 4 0.4606 0.5321 0.2063 1.0
]
|
[0.315,0.315,0.213,0.601,0.324,0.333,0.59,0.692,0.469,0.335,0.474,0.496,0.288,0.766,0.532,0.564,0.693,0.674,0.696,0.74,1.0,0.641,0.632,0.607,0.564,0.547,0.524,0.499,0.472,0.446,0.406,0.383,0.366,0.351,0.338,0.337,0.318,0.3,0.3,0.278]
|
COD
|
2219622
|
C14H18Au2Cl4N2
|
data_[H36Au4C28N4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
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 [17.7730]
_cell_length_b [6.8395]
_cell_length_c [8.3728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H9AuC7NCl2]
_chemical_formula_sum '[H36 Au4 C28 N4 Cl8]'
_cell_volume [950.6349]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0803 0.3854 0.9684 1.0
H H1 8 0.1702 0.3860 0.3574 1.0
H H2 4 0.0238 0.5000 0.8084 1.0
H H3 4 0.0919 0.5000 0.3473 1.0
H H4 4 0.1685 0.0000 0.0712 1.0
H H5 4 0.2035 0.0000 0.3639 1.0
H H6 4 0.2353 0.5000 0.0500 1.0
Au Au7 2 0.0000 0.0000 0.5000 1.0
Au Au8 2 0.0000 0.5000 0.5000 1.0
C C9 4 0.0754 0.5000 0.8993 1.0
C C10 4 0.1398 0.5000 0.8262 1.0
C C11 4 0.1497 0.5000 0.3949 1.0
C C12 4 0.1763 0.5000 0.5816 1.0
C C13 4 0.2206 0.5000 0.9317 1.0
C C14 4 0.2226 0.0000 0.1410 1.0
C C15 4 0.2432 0.0000 0.3160 1.0
N N16 4 0.1180 0.5000 0.6531 1.0
Cl Cl17 4 0.0196 0.0000 0.2445 1.0
Cl Cl18 4 0.1360 0.0000 0.6416 1.0
]
|
[0.118,0.377,0.289,0.609,0.313,0.648,0.945,0.466,0.387,0.794,0.316,0.377,0.69,0.238,0.516,0.895,0.507,0.711,0.686,0.648,1.0,0.784,0.774,0.726,0.57,0.538,0.477,0.449,0.431,0.423,0.403,0.402,0.401,0.388,0.375,0.372,0.372,0.369,0.366,0.348]
|
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