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
|
2232226
|
LiSn3Tb5
|
data_[Li2Tb10Sn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.0122]
_cell_length_b [9.0122]
_cell_length_c [6.5744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [LiTb5Sn3]
_chemical_formula_sum '[Li2 Tb10 Sn6]'
_cell_volume [462.4326]
_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 0.0000 0.0000 0.0000 1.0
Tb Tb1 6 0.0000 0.2509 0.2500 1.0
Tb Tb2 4 0.3333 0.6667 0.0000 1.0
Sn Sn3 6 0.0000 0.3931 0.7500 1.0
]
|
[0.517,0.383,0.471,0.253,0.489,0.776,0.7,0.82,0.846,0.705,0.413,0.879,0.677,0.336,0.815,0.657,0.517,0.825,0.914,0.989,1.0,0.773,0.649,0.572,0.37,0.267,0.237,0.231,0.208,0.197,0.185,0.121,0.121,0.106,0.102,0.083,0.069,0.066,0.066,0.066]
|
COD
|
4313203
|
data_[Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.5835]
_cell_length_b [3.5835]
_cell_length_c [3.5835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cu]
_chemical_formula_sum '[Cu4]'
_cell_volume [46.0163]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.0000 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
|
COD
|
2018813
|
C19Cl15
|
data_[C76Cl60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7180]
_cell_length_b [11.5420]
_cell_length_c [17.9460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [C19Cl15]
_chemical_formula_sum '[C76 Cl60]'
_cell_volume [2700.3156]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0152 0.3183 0.0510 1.0
C C1 8 0.0199 0.3468 0.3252 1.0
C C2 8 0.0335 0.3752 0.1229 1.0
C C3 8 0.0545 0.2315 0.4703 1.0
C C4 8 0.0835 0.3994 0.7974 1.0
C C5 8 0.0860 0.2794 0.7979 1.0
C C6 8 0.0885 0.2567 0.3480 1.0
C C7 8 0.1078 0.1996 0.4191 1.0
C C8 4 0.0000 0.2203 0.7500 1.0
C C9 4 0.0000 0.4106 0.2500 1.0
C C10 4 0.0000 0.4609 0.7500 1.0
Cl Cl11 8 0.0763 0.1612 0.5579 1.0
Cl Cl12 8 0.0849 0.3581 0.9898 1.0
Cl Cl13 8 0.1261 0.4828 0.1449 1.0
Cl Cl14 8 0.1620 0.2166 0.2885 1.0
Cl Cl15 8 0.1899 0.2069 0.8556 1.0
Cl Cl16 8 0.1921 0.4679 0.8531 1.0
Cl Cl17 8 0.2008 0.0932 0.4461 1.0
Cl Cl18 4 0.0000 0.0694 0.7500 1.0
]
|
[0.291,0.36,0.758,0.556,0.511,0.461,0.289,0.504,0.787,0.46,0.277,0.539,0.61,0.454,0.446,0.228,0.597,0.556,0.925,0.389,1.0,0.834,0.695,0.604,0.553,0.515,0.501,0.362,0.34,0.318,0.311,0.3,0.283,0.26,0.253,0.243,0.211,0.21,0.207,0.205]
|
COD
|
2242811
|
F8Li4Zr
|
data_[Li16Zr4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5959]
_cell_length_b [9.6218]
_cell_length_c [5.6735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li4ZrF8]
_chemical_formula_sum '[Li16 Zr4 F32]'
_cell_volume [523.8333]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8 0.1024 0.5813 0.1293 1.0
Li Li1 8 0.1307 0.5582 0.6187 1.0
Zr Zr2 4 0.1348 0.2500 0.8814 0.0389
Zr Zr3 4 0.1356 0.2500 0.3710 0.9611
F F4 8 0.0210 0.1176 0.1465 1.0
F F5 8 0.0233 0.1216 0.6029 1.0
F F6 8 0.2355 0.0379 0.3730 1.0
F F7 4 0.2113 0.7500 0.1209 1.0
F F8 4 0.2138 0.7500 0.6207 1.0
]
|
[0.617,0.414,0.888,0.599,0.366,0.869,0.767,0.205,0.983,0.145,0.785,0.537,0.365,0.731,0.416,0.473,0.818,0.709,0.627,0.62,1.0,0.849,0.769,0.73,0.591,0.589,0.539,0.53,0.464,0.458,0.444,0.399,0.396,0.387,0.358,0.354,0.341,0.32,0.307,0.28]
|
COD
|
2213512
|
C6H10O4
|
data_[H20C12O8]
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 [5.1765]
_cell_length_b [5.7929]
_cell_length_c [13.3350]
_cell_angle_alpha [80.9200]
_cell_angle_beta [83.5400]
_cell_angle_gamma [68.8200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C3O2]
_chemical_formula_sum '[H20 C12 O8]'
_cell_volume [367.5227]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1084 0.1612 0.0283 1.0
H H1 2 0.1415 0.0568 0.6364 1.0
H H2 2 0.1542 0.1989 0.7252 1.0
H H3 2 0.2183 0.6731 0.7580 1.0
H H4 2 0.2475 0.6051 0.5398 1.0
H H5 2 0.3008 0.4992 0.1298 1.0
H H6 2 0.3369 0.6245 0.2207 1.0
H H7 2 0.3961 0.0820 0.2452 1.0
H H8 2 0.4108 0.2251 0.3336 1.0
H H9 2 0.4794 0.3688 0.8808 1.0
C C10 2 0.1961 0.8421 0.8829 1.0
C C11 2 0.2646 0.1053 0.6714 1.0
C C12 2 0.3500 0.7116 0.7938 1.0
C C13 2 0.3764 0.2726 0.5982 1.0
C C14 2 0.4319 0.5335 0.1652 1.0
C C15 2 0.4798 0.8717 0.7194 1.0
O O16 2 0.0121 0.2213 0.0793 1.0
O O17 2 0.1981 0.4989 0.5796 1.0
O O18 2 0.2657 0.9926 0.9177 1.0
O O19 2 0.3877 0.7941 0.4418 1.0
]
|
[0.291,0.214,0.222,0.252,0.402,0.401,0.273,0.437,0.223,0.406,0.296,0.376,0.457,0.207,0.598,0.351,0.204,0.502,0.445,0.387,1.0,0.732,0.427,0.355,0.3,0.296,0.255,0.243,0.237,0.225,0.209,0.191,0.19,0.184,0.163,0.162,0.161,0.158,0.145,0.145]
|
COD
|
2210376
|
C14H10N4O6
|
data_[H20C28N8O12]
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 [3.7185]
_cell_length_b [13.9420]
_cell_length_c [13.5710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7N2O3]
_chemical_formula_sum '[H20 C28 N8 O12]'
_cell_volume [694.7900]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0531 0.0288 0.7531 1.0
H H1 4 0.1770 0.0159 0.4093 1.0
H H2 4 0.2405 0.7200 0.6427 1.0
H H3 4 0.4444 0.1229 0.0726 1.0
H H4 4 0.4597 0.7372 0.3058 1.0
C C5 4 0.0135 0.6510 0.1030 1.0
C C6 4 0.0466 0.0596 0.3657 1.0
C C7 4 0.0890 0.5331 0.2311 1.0
C C8 4 0.2030 0.7185 0.1656 1.0
C C9 4 0.2800 0.5999 0.2955 1.0
C C10 4 0.3343 0.6926 0.2623 1.0
C C11 4 0.3987 0.0030 0.9462 1.0
N N12 4 0.1298 0.1783 0.4997 1.0
N N13 4 0.4290 0.5781 0.3951 1.0
O O14 4 0.0265 0.2458 0.0319 1.0
O O15 4 0.2323 0.0747 0.9157 1.0
O O16 4 0.3471 0.1246 0.5501 1.0
]
|
[0.324,0.305,0.278,0.232,0.163,0.358,0.65,0.437,0.436,0.456,0.141,0.462,0.518,0.596,0.471,0.308,0.358,0.589,0.537,0.646,1.0,0.927,0.822,0.422,0.396,0.349,0.296,0.243,0.233,0.208,0.203,0.18,0.177,0.164,0.159,0.155,0.14,0.135,0.124,0.124]
|
COD
|
2239713
|
C10H5FO3
|
data_[H20C40O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6643]
_cell_length_b [8.3950]
_cell_length_c [14.8797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C10O3F]
_chemical_formula_sum '[H20 C40 O12 F4]'
_cell_volume [789.5762]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1138 0.5558 0.1604 1.0
H H1 4 0.2034 0.6243 0.7809 1.0
H H2 4 0.3108 0.7409 0.9504 1.0
H H3 4 0.3721 0.5803 0.0837 1.0
H H4 4 0.4837 0.0040 0.8550 1.0
C C5 4 0.0113 0.6891 0.4433 1.0
C C6 4 0.0311 0.0837 0.1400 1.0
C C7 4 0.0879 0.6200 0.1053 1.0
C C8 4 0.1007 0.1993 0.4311 1.0
C C9 4 0.1423 0.2061 0.0120 1.0
C C10 4 0.2048 0.7303 0.9802 1.0
C C11 4 0.2415 0.6355 0.0597 1.0
C C12 4 0.2433 0.0147 0.1706 1.0
C C13 4 0.3086 0.5909 0.7543 1.0
C C14 4 0.3796 0.0426 0.1218 1.0
O O15 4 0.1024 0.5571 0.3208 1.0
O O16 4 0.3356 0.1317 0.0430 1.0
O O17 4 0.4882 0.6377 0.7913 1.0
F F18 4 0.2528 0.1861 0.3895 1.0
]
|
[0.316,0.303,0.533,0.338,0.274,0.415,0.3,0.612,0.442,0.173,0.659,0.363,0.652,0.156,0.52,0.605,0.357,0.928,0.651,0.323,1.0,0.66,0.575,0.412,0.355,0.339,0.337,0.322,0.296,0.256,0.239,0.211,0.194,0.193,0.181,0.168,0.159,0.156,0.153,0.152]
|
COD
|
2240683
|
C4H20Cl6Ir2O6
|
data_[H20Ir2C4Cl6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
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 [P-1]
_cell_length_a [7.1445]
_cell_length_b [7.4876]
_cell_length_c [8.6362]
_cell_angle_alpha [73.5970]
_cell_angle_beta [75.5960]
_cell_angle_gamma [89.4040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10IrC2(ClO)3]
_chemical_formula_sum '[H20 Ir2 C4 Cl6 O6]'
_cell_volume [428.3686]
_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 0.0118 0.6030 0.7850 1.0
H H1 2 0.0615 0.3197 0.8584 1.0
H H2 2 0.0713 0.6683 0.2634 1.0
H H3 2 0.1612 0.7331 0.0698 1.0
H H4 2 0.2060 0.8178 0.5013 1.0
H H5 2 0.2303 0.9984 0.7831 1.0
H H6 2 0.2516 0.6327 0.5284 1.0
H H7 2 0.3280 0.7590 0.7200 1.0
Ir Ir8 2 0.3569 0.3443 0.1858 1.0
H H9 2 0.3835 0.9897 0.8868 1.0
H H10 2 0.4497 0.0503 0.6912 1.0
C C11 2 0.0644 0.6515 0.1588 1.0
C C12 2 0.3605 0.9702 0.7877 1.0
Cl Cl13 2 0.1767 0.0617 0.2515 1.0
Cl Cl14 2 0.2785 0.3408 0.4648 1.0
Cl Cl15 2 0.4541 0.3681 0.8954 1.0
O O16 2 0.0978 0.4588 0.1610 1.0
O O17 2 0.2082 0.7157 0.5754 1.0
O O18 2 0.3880 0.7770 0.7908 1.0
]
|
[0.322,0.373,0.418,0.643,0.587,0.48,0.541,0.387,0.586,0.384,0.191,0.465,0.32,0.583,0.629,0.588,0.419,0.513,0.582,0.494,1.0,0.953,0.913,0.889,0.888,0.873,0.803,0.796,0.741,0.717,0.713,0.704,0.703,0.7,0.688,0.685,0.68,0.658,0.652,0.65]
|
COD
|
4519448
|
C12H14Cl2N2
|
data_[H28C24N4Cl4]
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 [Pnnm]
_cell_length_a [6.3270]
_cell_length_b [13.7562]
_cell_length_c [7.1050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [H7C6NCl]
_chemical_formula_sum '[H28 C24 N4 Cl4]'
_cell_volume [618.3871]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0530 0.1313 0.2680 1.0
H H1 8 0.1440 0.5399 0.2200 1.0
H H2 8 0.2380 0.8172 0.1160 1.0
H H3 4 0.1170 0.7356 0.0000 1.0
C C4 8 0.1237 0.1122 0.1629 1.0
C C5 8 0.1921 0.5589 0.3338 1.0
C C6 4 0.0976 0.5302 0.5000 1.0
C C7 4 0.1616 0.8034 0.0000 1.0
N N8 4 0.0340 0.1375 0.0000 1.0
Cl Cl9 4 0.2337 0.3663 0.0000 1.0
]
|
[0.533,0.278,0.498,0.436,0.388,0.895,0.87,0.221,0.288,0.564,0.266,0.453,0.171,0.67,0.554,0.885,0.328,0.921,0.156,0.768,1.0,0.964,0.915,0.693,0.601,0.549,0.526,0.514,0.494,0.486,0.438,0.437,0.437,0.406,0.373,0.345,0.345,0.331,0.329,0.278]
|
COD
|
2018423
|
C9H5O4Re
|
data_[Re4H20C36O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
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 [8.0768]
_cell_length_b [11.5037]
_cell_length_c [12.3457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.8600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReH5C9O4]
_chemical_formula_sum '[Re4 H20 C36 O16]'
_cell_volume [905.6320]
_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
[
Re Re0 4 0.0034 0.2192 0.1203 1.0
H H1 4 0.2099 0.6951 0.6800 1.0
H H2 4 0.2527 0.5184 0.5697 1.0
H H3 4 0.2940 0.5166 0.0619 1.0
H H4 4 0.3624 0.5962 0.4235 1.0
H H5 4 0.3898 0.6809 0.9458 1.0
C C6 4 0.1133 0.1760 0.7721 1.0
C C7 4 0.1731 0.0983 0.2491 1.0
C C8 4 0.2230 0.2365 0.6103 1.0
C C9 4 0.2411 0.6989 0.6133 1.0
C C10 4 0.2654 0.6020 0.5536 1.0
C C11 4 0.2800 0.5772 0.1081 1.0
C C12 4 0.2873 0.6974 0.0721 1.0
C C13 4 0.3253 0.6449 0.4729 1.0
C C14 4 0.3391 0.7332 0.9846 1.0
O O15 4 0.1709 0.1132 0.8606 1.0
O O16 4 0.2573 0.5503 0.1931 1.0
O O17 4 0.2714 0.0232 0.3246 1.0
O O18 4 0.3450 0.2071 0.5967 1.0
]
|
[0.231,0.202,0.351,0.313,0.513,0.418,0.345,0.122,0.367,0.37,0.199,0.321,0.618,0.327,0.242,0.499,0.403,0.434,0.594,0.647,1.0,0.912,0.889,0.873,0.766,0.746,0.742,0.727,0.716,0.707,0.644,0.637,0.633,0.629,0.597,0.545,0.544,0.544,0.538,0.511]
|
COD
|
2214071
|
PS4SrTl
|
data_[Sr4Tl4P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2985]
_cell_length_b [6.6003]
_cell_length_c [8.7957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrTlPS4]
_chemical_formula_sum '[Sr4 Tl4 P4 S16]'
_cell_volume [713.9803]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1395 0.2500 0.6077 1.0
Tl Tl1 4 0.1020 0.2500 0.1257 1.0
P P2 4 0.1532 0.7500 0.3764 1.0
S S3 8 0.2472 0.0025 0.8659 1.0
S S4 4 0.0555 0.7500 0.1903 1.0
S S5 4 0.0690 0.7500 0.5761 1.0
]
|
[0.322,0.485,0.224,0.456,0.665,0.567,0.754,0.315,0.683,0.321,0.396,0.46,0.618,0.997,0.499,0.246,0.528,0.824,0.539,0.457,1.0,0.994,0.891,0.864,0.755,0.431,0.43,0.411,0.353,0.319,0.317,0.314,0.293,0.282,0.267,0.256,0.242,0.231,0.228,0.213]
|
COD
|
2101891
|
C14H14N2
|
data_[H56C56N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4663]
_cell_length_b [6.2940]
_cell_length_c [13.6133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C7N]
_chemical_formula_sum '[H56 C56 N8]'
_cell_volume [1142.2646]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0046 0.4130 0.1421 1.0
H H1 8 0.0737 0.0120 0.8863 1.0
H H2 8 0.0764 0.2390 0.8330 1.0
H H3 8 0.0896 0.3200 0.5605 1.0
H H4 8 0.0977 0.1170 0.2088 1.0
H H5 8 0.0989 0.2250 0.9485 1.0
H H6 8 0.2303 0.4140 0.8045 1.0
C C7 8 0.0758 0.4012 0.1363 1.0
C C8 8 0.1091 0.1549 0.8871 1.0
C C9 8 0.1226 0.4423 0.5884 1.0
C C10 8 0.1303 0.2253 0.1754 1.0
C C11 8 0.2192 0.1345 0.8791 1.0
C C12 8 0.2244 0.4615 0.5795 1.0
C C13 8 0.2315 0.2086 0.1676 1.0
N N14 8 0.2224 0.1962 0.4682 1.0
]
|
[0.372,0.294,0.233,0.289,0.349,0.427,0.388,0.325,0.58,0.361,0.905,0.629,0.513,0.475,0.879,0.726,0.489,0.651,0.824,0.352,1.0,0.871,0.569,0.555,0.541,0.496,0.438,0.43,0.287,0.236,0.22,0.211,0.205,0.204,0.203,0.189,0.179,0.17,0.162,0.16]
|
COD
|
2220534
|
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 [8.4240]
_cell_length_b [7.0560]
_cell_length_c [11.7212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6745]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3N]
_chemical_formula_sum '[H32 C24 N8]'
_cell_volume [611.2594]
_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 0.0546 0.2270 0.5148 1.0
H H1 4 0.1276 0.1713 0.2566 1.0
H H2 4 0.1779 0.6007 0.8788 1.0
H H3 4 0.2190 0.2235 0.9924 1.0
H H4 4 0.2479 0.1493 0.6105 1.0
H H5 4 0.2940 0.5715 0.4177 1.0
H H6 4 0.3669 0.0137 0.8361 1.0
H H7 4 0.3852 0.6667 0.1709 1.0
C C8 4 0.1777 0.0656 0.2385 1.0
C C9 4 0.1817 0.2454 0.0569 1.0
C C10 4 0.2097 0.5962 0.8130 1.0
C C11 4 0.2184 0.0734 0.1390 1.0
C C12 4 0.2897 0.7481 0.2884 1.0
C C13 4 0.3308 0.7310 0.6886 1.0
N N14 4 0.2989 0.5759 0.6150 1.0
N N15 4 0.3207 0.5812 0.3558 1.0
]
|
[0.341,0.191,0.38,0.289,0.321,0.371,0.28,0.447,0.436,0.173,0.341,0.52,0.169,0.547,0.223,0.744,0.185,0.623,0.343,0.77,1.0,0.248,0.239,0.19,0.183,0.173,0.165,0.156,0.143,0.117,0.094,0.091,0.088,0.086,0.077,0.077,0.072,0.071,0.068,0.063]
|
COD
|
2200528
|
C6H8N2O3
|
data_[H16C12N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1295]
_cell_length_b [7.8227]
_cell_length_c [8.3961]
_cell_angle_alpha [113.5920]
_cell_angle_beta [93.8310]
_cell_angle_gamma [95.5570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C6N2O3]
_chemical_formula_sum '[H16 C12 N4 O6]'
_cell_volume [364.7361]
_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 0.0213 0.6483 0.8874 1.0
H H1 2 0.0763 0.6620 0.4465 1.0
H H2 2 0.1400 0.4627 0.8313 1.0
H H3 2 0.1540 0.0780 0.1670 1.0
H H4 2 0.1770 0.0810 0.3500 1.0
H H5 2 0.1774 0.6005 0.7341 1.0
H H6 2 0.2010 0.4786 0.3829 1.0
H H7 2 0.4424 0.7626 0.0130 1.0
C C8 2 0.0705 0.5467 0.7889 1.0
C C9 2 0.1110 0.0373 0.7880 1.0
C C10 2 0.1249 0.5631 0.3434 1.0
C C11 2 0.4056 0.1810 0.7453 1.0
C C12 2 0.4295 0.1815 0.9050 1.0
C C13 2 0.4622 0.7433 0.3533 1.0
N N14 2 0.0923 0.0567 0.2487 1.0
N N15 2 0.2431 0.0900 0.9343 1.0
O O16 2 0.1957 0.0855 0.6651 1.0
O O17 2 0.2723 0.6476 0.2589 1.0
O O18 2 0.4822 0.2378 0.4979 1.0
]
|
[0.215,0.225,0.29,0.626,0.293,0.258,0.257,0.479,0.463,0.471,0.332,0.483,0.432,0.463,0.145,0.498,0.45,0.526,0.138,0.557,1.0,0.905,0.853,0.779,0.631,0.518,0.516,0.402,0.362,0.336,0.297,0.286,0.275,0.267,0.267,0.259,0.258,0.222,0.22,0.213]
|
COD
|
2225206
|
C7H7IN2O
|
data_[H28C28I4N8O4]
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 [Pnma]
_cell_length_a [14.5970]
_cell_length_b [8.2044]
_cell_length_c [7.0926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H7C7IN2O]
_chemical_formula_sum '[H28 C28 I4 N8 O4]'
_cell_volume [849.4071]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0517 0.1091 0.2395 1.0
H H1 8 0.1112 0.5311 0.9844 1.0
H H2 8 0.1384 0.0386 0.6073 0.5
H H3 8 0.1935 0.0170 0.6309 0.5
H H4 8 0.2363 0.0342 0.7024 0.5
C C5 8 0.0758 0.1656 0.1372 1.0
C C6 8 0.1109 0.0822 0.9883 1.0
C C7 8 0.1460 0.1610 0.8310 0.5
C C8 8 0.1840 0.1030 0.6740 0.5
C C9 4 0.2120 0.2500 0.5605 1.0
I I10 4 0.0871 0.7500 0.4107 1.0
N N11 8 0.1460 0.1740 0.8460 0.5
N N12 8 0.1860 0.1164 0.6660 0.5
O O13 4 0.2496 0.7500 0.9103 1.0
]
|
[0.446,0.241,0.463,0.586,0.904,0.577,0.228,0.949,0.572,0.287,0.445,0.137,0.236,0.571,0.692,0.346,0.612,0.425,0.783,0.693,1.0,0.872,0.66,0.493,0.476,0.436,0.431,0.431,0.364,0.349,0.336,0.325,0.316,0.305,0.277,0.272,0.263,0.263,0.251,0.247]
|
COD
|
2211655
|
CaCsO9P3
|
data_[Cs4Ca4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8287]
_cell_length_b [7.5642]
_cell_length_c [12.7905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsCa(PO3)3]
_chemical_formula_sum '[Cs4 Ca4 P12 O36]'
_cell_volume [950.9257]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1118 0.7500 0.4153 1.0
Ca Ca1 4 0.0134 0.2500 0.2784 1.0
P P2 8 0.2482 0.5531 0.1476 1.0
P P3 4 0.2074 0.7500 0.9582 1.0
O O4 8 0.1227 0.5442 0.6330 1.0
O O5 8 0.1457 0.0162 0.2209 1.0
O O6 8 0.1775 0.5850 0.0356 1.0
O O7 4 0.1039 0.7500 0.8758 1.0
O O8 4 0.1460 0.2500 0.4318 1.0
O O9 4 0.2108 0.2500 0.6828 1.0
]
|
[0.406,0.286,0.28,0.337,0.623,0.426,0.515,0.407,0.252,0.474,0.2,0.805,0.61,0.733,0.416,0.685,0.564,0.911,0.664,0.806,1.0,0.674,0.524,0.514,0.469,0.451,0.435,0.379,0.344,0.342,0.339,0.314,0.294,0.287,0.284,0.28,0.27,0.265,0.264,0.258]
|
COD
|
2228158
|
C16H16Cl3DyN8O20
|
data_[Dy8H128C128N64Cl24O160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [I4_1/acd]
_cell_length_a [15.2553]
_cell_length_b [15.2553]
_cell_length_c [22.6667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [DyH16C16N8Cl3O20]
_chemical_formula_sum '[Dy8 H128 C128 N64 Cl24 O160]'
_cell_volume [5275.0891]
_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
[
Dy Dy0 8 0.0000 0.0000 0.2500 1.0
H H1 32 0.0250 0.1928 0.4690 1.0
H H2 32 0.0252 0.1001 0.3882 1.0
H H3 32 0.1047 0.6839 0.0664 1.0
H H4 32 0.1321 0.6807 0.6415 1.0
C C5 32 0.0259 0.2167 0.4303 1.0
C C6 32 0.0260 0.1618 0.3825 1.0
C C7 32 0.0616 0.2108 0.1593 1.0
C C8 32 0.0775 0.2090 0.6152 1.0
N N9 32 0.0158 0.1694 0.6492 1.0
N N10 32 0.0271 0.1949 0.3272 1.0
Cl Cl11 16 0.2265 0.2265 0.7500 1.0
Cl Cl12 8 0.0000 0.0000 0.0000 1.0
O O13 32 0.0058 0.0764 0.5371 1.0
O O14 32 0.0312 0.0912 0.6701 1.0
O O15 32 0.0322 0.1445 0.2812 1.0
O O16 32 0.1466 0.2338 0.7756 1.0
O O17 32 0.2088 0.2444 0.4592 1.0
]
|
[0.313,0.569,0.602,0.948,0.551,0.978,0.476,0.253,0.842,0.732,0.912,0.898,0.155,0.869,0.277,0.806,0.648,0.838,0.811,0.833,1.0,0.985,0.342,0.339,0.319,0.288,0.28,0.268,0.255,0.246,0.217,0.198,0.195,0.186,0.172,0.159,0.156,0.155,0.145,0.144]
|
COD
|
2204077
|
C19H18O
|
data_[H36C38O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.5362]
_cell_length_b [6.5254]
_cell_length_c [10.6656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H18C19O]
_chemical_formula_sum '[H36 C38 O2]'
_cell_volume [726.5240]
_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 0.0007 0.3844 0.3013 1.0
H H1 4 0.0097 0.5793 0.8931 1.0
H H2 4 0.0507 0.8717 0.6590 1.0
H H3 4 0.1173 0.1902 0.4605 1.0
H H4 4 0.1584 0.6804 0.5196 1.0
H H5 4 0.1668 0.0839 0.8135 1.0
H H6 4 0.2058 0.0774 0.1174 1.0
H H7 4 0.2176 0.4044 0.9447 1.0
H H8 4 0.2343 0.3912 0.7995 1.0
C C9 4 0.0746 0.6344 0.1360 1.0
C C10 4 0.0936 0.3880 0.3113 1.0
C C11 4 0.1019 0.8144 0.0852 1.0
C C12 4 0.1433 0.8789 0.6659 1.0
C C13 4 0.1549 0.5101 0.2308 1.0
C C14 4 0.1622 0.2688 0.4030 1.0
C C15 4 0.2056 0.7642 0.5852 1.0
C C16 4 0.2113 0.0022 0.7572 1.0
C C17 4 0.2250 0.9321 0.1172 1.0
C C18 2 0.0000 0.9260 0.0000 1.0
O O19 2 0.0000 0.1124 0.0000 1.0
]
|
[0.924,0.662,0.866,0.494,0.546,0.669,0.765,0.823,0.417,0.896,0.358,0.394,0.752,0.493,0.494,0.767,0.794,0.658,0.546,0.508,1.0,0.528,0.408,0.394,0.394,0.394,0.275,0.275,0.268,0.261,0.246,0.232,0.218,0.218,0.19,0.19,0.19,0.183,0.183,0.183]
|
COD
|
2235439
|
C4H6O2S4
|
data_[H12C8S8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3300]
_cell_length_b [8.6935]
_cell_length_c [9.9166]
_cell_angle_alpha [109.8750]
_cell_angle_beta [92.1540]
_cell_angle_gamma [101.4810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H3C2S2O]
_chemical_formula_sum '[H12 C8 S8 O4]'
_cell_volume [420.7124]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1228 0.7436 0.9598 1.0
H H1 2 0.1240 0.9264 0.6889 1.0
H H2 2 0.1567 0.8989 0.1086 1.0
H H3 2 0.2906 0.7467 0.0984 1.0
H H4 2 0.3016 0.9447 0.8298 1.0
H H5 2 0.4291 0.9490 0.6872 1.0
C C6 2 0.0631 0.2385 0.6941 1.0
C C7 2 0.1386 0.7772 0.0652 1.0
C C8 2 0.2779 0.8993 0.7240 1.0
C C9 2 0.4752 0.3311 0.2482 1.0
S S10 2 0.1460 0.3288 0.8818 1.0
S S11 2 0.2391 0.6740 0.6616 1.0
S S12 2 0.2971 0.2957 0.5824 1.0
S S13 2 0.4060 0.5341 0.2771 1.0
O O14 2 0.1332 0.8610 0.3676 1.0
O O15 2 0.3173 0.2113 0.1689 1.0
]
|
[0.364,0.352,0.362,0.3,0.539,0.248,0.307,0.283,0.269,0.632,0.509,0.631,0.391,0.582,0.391,0.843,0.466,0.691,0.58,0.277,1.0,0.873,0.469,0.39,0.367,0.364,0.358,0.338,0.332,0.311,0.308,0.297,0.295,0.287,0.275,0.26,0.259,0.257,0.255,0.254]
|
COD
|
2102965
|
CH2BrCl
|
data_[H16C8Br8.0Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8740]
_cell_length_b [4.4224]
_cell_length_c [14.5820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H2CBrCl]
_chemical_formula_sum '[H16 C8 Br8.0 Cl8]'
_cell_volume [709.7663]
_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 0.1714 0.3738 0.0391 1.0
H H1 8 0.2213 0.2623 0.1520 1.0
C C2 8 0.2026 0.4355 0.1080 1.0
Br Br3 8 0.1541 0.1535 0.3670 0.525
Cl Cl4 8 0.1541 0.1535 0.3670 0.475
Br Br5 8 0.0867 0.3262 0.6313 0.475
Cl Cl6 8 0.0867 0.3262 0.6313 0.525
]
|
[0.293,0.603,0.707,0.921,0.986,0.421,0.495,0.34,0.38,0.24,0.261,0.763,0.66,0.767,0.671,0.49,0.396,0.959,0.334,0.754,1.0,0.338,0.306,0.295,0.237,0.21,0.208,0.201,0.195,0.167,0.164,0.14,0.123,0.123,0.108,0.106,0.104,0.099,0.096,0.09]
|
COD
|
2236723
|
C8H7ClO2
|
data_[H28C32Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.4830]
_cell_length_b [12.5210]
_cell_length_c [13.7100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C8ClO2]
_chemical_formula_sum '[H28 C32 Cl4 O8]'
_cell_volume [769.5648]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0050 0.8305 0.9413 1.0
H H1 4 0.0419 0.6522 0.3629 1.0
H H2 4 0.0907 0.3957 0.1663 1.0
H H3 4 0.1748 0.5594 0.2993 1.0
H H4 4 0.1938 0.6738 0.5282 1.0
H H5 4 0.2281 0.0378 0.3454 1.0
H H6 4 0.2364 0.1057 0.6598 1.0
C C7 4 0.0488 0.4255 0.1057 1.0
C C8 4 0.0711 0.0131 0.5756 1.0
C C9 4 0.0905 0.8553 0.9988 1.0
C C10 4 0.1216 0.4271 0.9315 1.0
C C11 4 0.1407 0.0101 0.4015 1.0
C C12 4 0.1779 0.3843 0.0228 1.0
C C13 4 0.2063 0.0563 0.4924 1.0
C C14 4 0.2256 0.6173 0.3433 1.0
Cl Cl15 4 0.0383 0.2879 0.7807 1.0
O O16 4 0.0222 0.8101 0.0750 1.0
O O17 4 0.1242 0.0543 0.6647 1.0
]
|
[0.281,0.281,0.271,0.31,0.388,0.213,0.245,0.333,0.245,0.333,0.436,0.33,0.349,0.23,0.325,0.349,0.386,0.325,0.395,0.395,1.0,0.978,0.716,0.638,0.618,0.589,0.548,0.542,0.539,0.533,0.507,0.491,0.421,0.419,0.412,0.408,0.394,0.378,0.339,0.332]
|
COD
|
2105070
|
C5H6ClCrNO3
|
data_[Cr3H18C14.94N3.06Cl3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.8349]
_cell_length_b [8.8349]
_cell_length_c [9.3960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Cr3H18C14.94N3.06Cl3O9]
_chemical_formula_sum '[Cr3 H18 C14.94 N3.06 Cl3 O9]'
_cell_volume [635.1509]
_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
[
Cr Cr0 3 0.0000 0.0000 0.2007 1.0
H H1 18 0.0003 0.2592 0.6195 1.0
C C2 18 0.0003 0.1507 0.6195 0.83
N N3 18 0.0003 0.1507 0.6195 0.17
Cl Cl4 3 0.0000 0.0000 0.9755 1.0
O O5 9 0.1960 0.0980 0.2533 1.0
]
|
[0.509,0.509,0.36,0.405,0.39,0.539,0.621,0.279,0.223,0.942,0.939,0.39,0.485,0.7,0.952,0.651,0.621,0.509,0.977,0.874,1.0,0.911,0.741,0.397,0.391,0.258,0.255,0.127,0.125,0.123,0.118,0.116,0.115,0.098,0.092,0.091,0.088,0.084,0.078,0.076]
|
COD
|
2012343
|
Ca4IrO6
|
data_[Ca24Ir6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.3030]
_cell_length_b [9.3030]
_cell_length_c [11.0864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca4IrO6]
_chemical_formula_sum '[Ca24 Ir6 O36]'
_cell_volume [830.9353]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 18 0.0000 0.3621 0.7500 1.0
Ca Ca1 6 0.0000 0.0000 0.2500 1.0
Ir Ir2 6 0.0000 0.0000 0.0000 1.0
O O3 36 0.0285 0.1873 0.8919 1.0
]
|
[0.461,0.877,0.715,0.872,0.338,0.343,0.82,0.956,0.715,0.534,0.668,0.877,0.703,0.584,0.948,0.668,0.584,0.99,0.99,0.977,1.0,0.501,0.471,0.345,0.33,0.302,0.288,0.284,0.215,0.197,0.186,0.181,0.143,0.136,0.085,0.056,0.055,0.036,0.011,0.007]
|
COD
|
2217926
|
C4HBr3S
|
data_[H8C32S8Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.4529]
_cell_length_b [3.9724]
_cell_length_c [28.8460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [HC4SBr3]
_chemical_formula_sum '[H8 C32 S8 Br24]'
_cell_volume [1426.9510]
_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 0.0257 0.6617 0.9311 1.0
H H1 4 0.2084 0.1689 0.7015 1.0
C C2 4 0.0420 0.2300 0.4273 1.0
C C3 4 0.0485 0.0450 0.2298 1.0
C C4 4 0.0527 0.0590 0.1819 1.0
C C5 4 0.1136 0.0930 0.4637 1.0
C C6 4 0.1527 0.9080 0.1649 1.0
C C7 4 0.2118 0.9560 0.4479 1.0
C C8 4 0.2212 0.9770 0.4001 1.0
C C9 4 0.2230 0.7740 0.2042 1.0
S S10 4 0.1092 0.1469 0.3764 1.0
S S11 4 0.1553 0.8494 0.2528 1.0
Br Br12 4 0.0520 0.7573 0.6438 1.0
Br Br13 4 0.0655 0.8131 0.7666 1.0
Br Br14 4 0.0750 0.0912 0.5269 1.0
Br Br15 4 0.1676 0.3180 0.8631 1.0
Br Br16 4 0.1790 0.2671 0.9859 1.0
Br Br17 4 0.1917 0.8991 0.1026 1.0
]
|
[0.274,0.274,0.603,0.603,0.252,0.252,0.519,0.519,0.584,0.584,0.638,0.638,0.515,0.515,0.558,0.558,0.531,0.531,0.977,0.977,1.0,0.952,0.809,0.803,0.761,0.737,0.718,0.711,0.697,0.683,0.682,0.665,0.506,0.504,0.484,0.483,0.399,0.381,0.362,0.343]
|
COD
|
2215079
|
C2H2FeNaO6P
|
data_[Na8Fe8P8H16C16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.7330]
_cell_length_b [10.8624]
_cell_length_c [10.2676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaFePH2(CO3)2]
_chemical_formula_sum '[Na8 Fe8 P8 H16 C16 O48]'
_cell_volume [1085.5291]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0843 0.5743 0.1240 1.0
Fe Fe1 8 0.0835 0.6068 0.6771 1.0
P P2 8 0.2219 0.5403 0.4033 1.0
H H3 8 0.1891 0.2435 0.2240 1.0
H H4 8 0.2307 0.2466 0.9263 1.0
C C5 8 0.0568 0.7417 0.4075 1.0
C C6 8 0.2039 0.7067 0.3731 1.0
O O7 8 0.0185 0.7333 0.5236 1.0
O O8 8 0.0187 0.2238 0.6856 1.0
O O9 8 0.1019 0.0150 0.8293 1.0
O O10 8 0.1390 0.5009 0.8516 1.0
O O11 8 0.2152 0.5242 0.5508 1.0
O O12 8 0.2221 0.7347 0.2368 1.0
]
|
[0.355,0.212,0.594,0.775,0.355,0.366,0.41,0.664,0.451,0.335,0.788,0.508,0.633,0.431,0.335,0.517,0.741,0.433,0.56,0.608,1.0,0.914,0.881,0.869,0.858,0.776,0.771,0.737,0.687,0.62,0.618,0.579,0.57,0.558,0.511,0.51,0.5,0.49,0.48,0.464]
|
COD
|
2312570
|
C8H14CoO12
|
data_[Co1H14C8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2222]
_cell_length_b [7.3322]
_cell_length_c [9.2293]
_cell_angle_alpha [109.1250]
_cell_angle_beta [104.3760]
_cell_angle_gamma [93.2240]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH14(C2O3)4]
_chemical_formula_sum '[Co1 H14 C8 O12]'
_cell_volume [319.7564]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.5000 0.5000 0.0000 1.0
H H1 2 0.0020 0.5669 0.8714 1.0
H H2 2 0.1410 0.5876 0.4168 1.0
H H3 2 0.1670 0.1661 0.8180 1.0
H H4 2 0.1910 0.7614 0.9754 1.0
H H5 2 0.2140 0.1240 0.4628 1.0
H H6 2 0.2790 0.1533 0.9816 1.0
H H7 2 0.2820 0.7540 0.6929 1.0
C C8 2 0.3327 0.0912 0.2696 1.0
C C9 2 0.3357 0.6784 0.4683 1.0
C C10 2 0.4165 0.7740 0.6270 1.0
C C11 2 0.4771 0.6715 0.3452 1.0
O O12 2 0.1574 0.0431 0.3328 1.0
O O13 2 0.1818 0.6325 0.9010 1.0
O O14 2 0.2530 0.2397 0.9231 1.0
O O15 2 0.2964 0.2284 0.6172 1.0
O O16 2 0.3014 0.0249 0.1247 1.0
O O17 2 0.3594 0.5606 0.2052 1.0
]
|
[0.33,0.27,0.442,0.585,0.197,0.356,0.442,0.376,0.473,0.557,0.664,0.421,0.226,0.439,0.546,0.478,0.594,0.526,0.526,0.535,1.0,0.458,0.4,0.386,0.363,0.35,0.338,0.314,0.281,0.265,0.233,0.213,0.194,0.191,0.182,0.18,0.179,0.178,0.173,0.165]
|
COD
|
2220442
|
C7H7N5
|
data_[H28C28N20]
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 [7.3863]
_cell_length_b [7.9096]
_cell_length_c [14.9322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7N5]
_chemical_formula_sum '[H28 C28 N20]'
_cell_volume [771.7019]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0962 0.5950 0.0842 1.0
H H1 4 0.1127 0.1640 0.7817 1.0
H H2 4 0.1308 0.6060 0.1948 1.0
H H3 4 0.2885 0.6214 0.6127 1.0
H H4 4 0.3621 0.1439 0.4592 1.0
H H5 4 0.4720 0.1076 0.2122 1.0
H H6 4 0.4887 0.6511 0.8668 1.0
C C7 4 0.0404 0.1115 0.6353 1.0
C C8 4 0.1061 0.6524 0.4119 1.0
C C9 4 0.2212 0.5104 0.4777 1.0
C C10 4 0.3054 0.5225 0.5825 1.0
C C11 4 0.3473 0.2420 0.4907 1.0
C C12 4 0.4142 0.1128 0.1413 1.0
C C13 4 0.4367 0.2446 0.5948 1.0
N N14 4 0.0405 0.6500 0.3131 1.0
N N15 4 0.0552 0.1964 0.7163 1.0
N N16 4 0.0613 0.7035 0.9481 1.0
N N17 4 0.1277 0.5418 0.1426 1.0
N N18 4 0.2410 0.1290 0.9320 1.0
]
|
[0.296,0.303,0.268,0.15,0.312,0.194,0.328,0.308,0.612,0.396,0.149,0.609,0.182,0.257,0.295,0.405,0.145,0.265,0.425,0.564,1.0,0.755,0.722,0.489,0.448,0.398,0.28,0.272,0.235,0.221,0.219,0.182,0.181,0.178,0.172,0.158,0.157,0.15,0.145,0.124]
|
COD
|
2236766
|
C10H9NO
|
data_[H36C40N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [16.9456]
_cell_length_b [5.7029]
_cell_length_c [8.6333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H9C10NO]
_chemical_formula_sum '[H36 C40 N4 O4]'
_cell_volume [834.3140]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0434 0.4096 0.2311 1.0
H H1 4 0.0595 0.9385 0.4926 1.0
H H2 4 0.0623 0.3422 0.7026 1.0
H H3 4 0.0654 0.9134 0.3121 1.0
H H4 4 0.0788 0.0036 0.0185 1.0
H H5 4 0.1107 0.1158 0.3969 1.0
H H6 4 0.1897 0.8544 0.6292 1.0
H H7 4 0.1913 0.4879 0.4563 1.0
H H8 4 0.2234 0.2850 0.7900 1.0
C C9 4 0.0033 0.6225 0.7839 1.0
C C10 4 0.0068 0.8208 0.8782 1.0
C C11 4 0.0635 0.0227 0.3966 1.0
C C12 4 0.0659 0.4736 0.7661 1.0
C C13 4 0.0757 0.8710 0.9561 1.0
C C14 4 0.1350 0.5241 0.8453 1.0
C C15 4 0.1408 0.7227 0.9414 1.0
C C16 4 0.2203 0.7233 0.0018 1.0
C C17 4 0.2419 0.8851 0.6026 1.0
C C18 4 0.2435 0.5303 0.4384 1.0
N N19 4 0.2072 0.4126 0.8481 1.0
O O20 4 0.2280 0.0610 0.1573 1.0
]
|
[0.386,0.116,0.727,0.163,0.353,0.368,0.372,0.215,0.238,0.228,0.26,0.348,0.207,0.575,0.257,0.753,0.457,0.749,0.409,0.73,1.0,0.869,0.746,0.593,0.534,0.525,0.365,0.356,0.277,0.272,0.156,0.145,0.138,0.133,0.132,0.119,0.111,0.107,0.09,0.082]
|
COD
|
2300699
|
BBi4BrO7
|
data_[Bi4B1Br1O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.9182]
_cell_length_b [3.9345]
_cell_length_c [13.2499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Bi4BBrO7]
_chemical_formula_sum '[Bi4 B1 Br1 O7]'
_cell_volume [204.2626]
_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
[
Bi Bi0 4 0.0000 0.0000 0.3449 1.0
B B1 4 0.1192 0.0000 0.0000 0.25
Br Br2 2 0.0000 0.0000 0.0000 0.5
O O3 8 0.0000 0.2516 0.9391 0.125
O O4 8 0.0631 0.0000 0.1042 0.125
O O5 4 0.0000 0.5000 0.2560 1.0
O O6 4 0.0732 0.5000 0.5000 0.25
]
|
[0.627,0.924,0.389,0.583,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,1.0,0.5,0.0,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2235531
|
C5H5LiN2O3
|
data_[Li4H20C20N8O12]
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 [Pca2_1]
_cell_length_a [24.4330]
_cell_length_b [4.7861]
_cell_length_c [5.6385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiH5C5N2O3]
_chemical_formula_sum '[Li4 H20 C20 N8 O12]'
_cell_volume [659.3593]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2261 0.9324 0.5354 1.0
H H1 4 0.0265 0.5346 0.5167 1.0
H H2 4 0.0625 0.0848 0.0383 1.0
H H3 4 0.1108 0.5851 0.6825 1.0
H H4 4 0.1986 0.5990 0.9010 1.0
H H5 4 0.2470 0.5380 0.7960 1.0
C C6 4 0.0509 0.6601 0.4486 1.0
C C7 4 0.0719 0.9788 0.1705 1.0
C C8 4 0.1020 0.6901 0.5492 1.0
C C9 4 0.1236 0.0110 0.2680 1.0
C C10 4 0.1650 0.2093 0.1658 1.0
N N11 4 0.0351 0.8025 0.2586 1.0
N N12 4 0.1391 0.8665 0.4601 1.0
O O13 4 0.1485 0.3781 0.0168 1.0
O O14 4 0.2137 0.1874 0.2415 1.0
O O15 4 0.2290 0.6809 0.8254 1.0
]
|
[0.419,0.671,0.896,0.274,0.457,0.892,0.916,0.669,0.192,0.419,0.283,0.991,0.352,0.417,0.161,0.174,0.92,0.891,0.987,0.754,1.0,0.898,0.635,0.572,0.497,0.363,0.341,0.31,0.289,0.267,0.238,0.217,0.209,0.202,0.2,0.177,0.147,0.145,0.128,0.125]
|
COD
|
2220384
|
H4NO7P2Yb
|
data_[Yb4P8H16N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6468]
_cell_length_b [10.9119]
_cell_length_c [8.6129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YbP2H4NO7]
_chemical_formula_sum '[Yb4 P8 H16 N4 O28]'
_cell_volume [692.0440]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.2653 0.6003 0.7464 1.0
P P1 4 0.0609 0.6369 0.3129 1.0
P P2 4 0.3683 0.5985 0.1819 1.0
H H3 4 0.2060 0.1940 0.8750 1.0
H H4 4 0.2810 0.1520 0.0230 1.0
H H5 4 0.3650 0.1150 0.9030 1.0
H H6 4 0.3730 0.2330 0.0010 1.0
N N7 4 0.3131 0.1767 0.9381 1.0
O O8 4 0.0445 0.7277 0.7641 1.0
O O9 4 0.1241 0.0765 0.2273 1.0
O O10 4 0.1665 0.5700 0.1963 1.0
O O11 4 0.1740 0.6145 0.4831 1.0
O O12 4 0.3584 0.5920 0.0060 1.0
O O13 4 0.4223 0.7254 0.2543 1.0
O O14 4 0.4893 0.0010 0.7798 1.0
]
|
[0.18,0.364,0.321,0.419,0.485,0.546,0.772,0.653,0.402,0.599,0.962,0.459,0.66,0.753,0.733,0.565,0.561,0.582,0.271,0.457,1.0,0.883,0.882,0.833,0.726,0.696,0.694,0.678,0.668,0.665,0.665,0.639,0.637,0.633,0.632,0.626,0.623,0.614,0.614,0.607]
|
COD
|
2244006
|
C5H11NOS2
|
data_[H88C40S16N8O8]
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 [Pbca]
_cell_length_a [8.8467]
_cell_length_b [17.6400]
_cell_length_c [9.5828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H11C5S2NO]
_chemical_formula_sum '[H88 C40 S16 N8 O8]'
_cell_volume [1495.4514]
_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 0.0193 0.0557 0.0932 1.0
H H1 8 0.0571 0.7308 0.3346 1.0
H H2 8 0.0593 0.1061 0.8104 1.0
H H3 8 0.0721 0.1726 0.9226 1.0
H H4 8 0.1201 0.5108 0.9361 1.0
H H5 8 0.1659 0.5852 0.1352 1.0
H H6 8 0.1701 0.5618 0.5199 1.0
H H7 8 0.1989 0.7317 0.4381 1.0
H H8 8 0.2121 0.5277 0.7956 1.0
H H9 8 0.2375 0.1607 0.1147 1.0
H H10 8 0.2424 0.5975 0.3812 1.0
C C11 8 0.1315 0.1356 0.8676 1.0
C C12 8 0.1317 0.7358 0.8811 1.0
C C13 8 0.1861 0.5535 0.4188 1.0
C C14 8 0.1998 0.6228 0.0653 1.0
C C15 8 0.2226 0.5180 0.8969 1.0
S S16 8 0.0325 0.6710 0.9953 1.0
S S17 8 0.2435 0.6884 0.7494 1.0
N N18 8 0.2057 0.0842 0.9638 1.0
O O19 8 0.0438 0.5474 0.3502 1.0
]
|
[0.736,0.46,0.325,0.417,0.246,0.657,0.226,0.629,0.468,0.454,0.63,0.206,0.574,0.459,0.414,0.555,0.188,0.64,0.981,0.375,1.0,0.998,0.909,0.848,0.74,0.628,0.564,0.561,0.557,0.529,0.511,0.483,0.458,0.45,0.45,0.439,0.426,0.417,0.412,0.382]
|
COD
|
2103427
|
CH7F5N4Zr
|
data_[Zr4H28C4N16F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
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 [Pnma]
_cell_length_a [6.6404]
_cell_length_b [6.8981]
_cell_length_c [15.9872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrH7CN4F5]
_chemical_formula_sum '[Zr4 H28 C4 N16 F20]'
_cell_volume [732.3120]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0621 0.2500 0.2082 1.0
H H1 8 0.2420 0.1650 0.8516 1.0
H H2 4 0.0640 0.2500 0.6690 1.0
H H3 4 0.0800 0.2500 0.4320 1.0
H H4 4 0.1110 0.7500 0.5130 1.0
H H5 4 0.1200 0.7500 0.0140 1.0
H H6 4 0.1320 0.7500 0.1020 1.0
C C7 4 0.1078 0.2500 0.5545 1.0
N N8 4 0.0015 0.2500 0.6250 1.0
N N9 4 0.0115 0.2500 0.4824 1.0
N N10 4 0.1954 0.7500 0.0583 1.0
N N11 4 0.2100 0.7500 0.3788 1.0
F F12 8 0.0550 0.5341 0.2169 1.0
F F13 4 0.0636 0.2500 0.0856 1.0
F F14 4 0.1288 0.7500 0.6829 1.0
F F15 4 0.2482 0.2500 0.3207 1.0
]
|
[0.287,0.59,0.464,0.44,0.155,0.633,0.234,0.123,0.298,0.47,0.776,0.521,0.598,0.618,0.476,0.591,0.64,0.305,0.345,0.549,1.0,0.524,0.331,0.301,0.284,0.229,0.201,0.201,0.197,0.193,0.19,0.188,0.177,0.175,0.174,0.168,0.147,0.141,0.14,0.128]
|
COD
|
2234758
|
C21H14N3Nd3O16
|
data_[Nd18H72C126N18O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [23.0810]
_cell_length_b [23.0810]
_cell_length_c [8.9690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd3H12C21N3O16]
_chemical_formula_sum '[Nd18 H72 C126 N18 O96]'
_cell_volume [4137.9372]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 18 0.0417 0.1282 0.3300 1.0
H H1 18 0.0238 0.4783 0.9471 1.0
H H2 18 0.0244 0.2544 0.8199 1.0
H H3 18 0.0331 0.6124 0.4483 1.0
H H4 18 0.0397 0.1334 0.6500 1.0
C C5 18 0.0000 0.4156 0.6183 1.0
C C6 18 0.0054 0.8543 0.0166 1.0
C C7 18 0.0169 0.5712 0.2430 1.0
C C8 18 0.0348 0.4697 0.8530 1.0
C C9 18 0.0370 0.2189 0.0150 1.0
C C10 18 0.0445 0.2668 0.9132 1.0
C C11 18 0.0673 0.8232 0.5303 1.0
N N12 18 0.0649 0.2341 0.1504 1.0
O O13 18 0.0167 0.8147 0.5983 1.0
O O14 18 0.0206 0.8944 0.9082 1.0
O O15 18 0.0236 0.8707 0.1493 1.0
O O16 18 0.0347 0.1055 0.6017 1.0
O O17 18 0.0962 0.8644 0.4281 1.0
O O18 6 0.0000 0.0000 0.1697 1.0
]
|
[0.717,0.715,0.783,0.633,0.698,0.485,0.947,0.975,0.532,0.575,0.525,0.924,0.806,0.569,0.982,0.483,0.996,0.376,0.806,0.981,1.0,0.943,0.779,0.753,0.685,0.66,0.615,0.573,0.571,0.571,0.564,0.55,0.5,0.497,0.467,0.457,0.452,0.435,0.411,0.407]
|
COD
|
2236300
|
C7H6ClNO3S
|
data_[H24C28S4N4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.2394]
_cell_length_b [5.5009]
_cell_length_c [14.5537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7SNClO3]
_chemical_formula_sum '[H24 C28 S4 N4 Cl4 O12]'
_cell_volume [875.9151]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0214 0.1027 0.7970 1.0
H H1 4 0.0740 0.5516 0.4018 1.0
H H2 4 0.2171 0.1066 0.2547 1.0
H H3 4 0.3198 0.2065 0.6724 1.0
H H4 4 0.4328 0.6460 0.2396 1.0
H H5 4 0.4482 0.6908 0.8937 1.0
C C6 4 0.0512 0.1136 0.8723 1.0
C C7 4 0.2627 0.2493 0.7828 1.0
C C8 4 0.2673 0.1514 0.8722 1.0
C C9 4 0.3242 0.1385 0.7340 1.0
C C10 4 0.3377 0.5572 0.4123 1.0
C C11 4 0.3920 0.5700 0.2741 1.0
C C12 4 0.4003 0.6681 0.3647 1.0
S S13 4 0.1829 0.1840 0.4284 1.0
N N14 4 0.3474 0.6670 0.5071 1.0
Cl Cl15 4 0.0642 0.7351 0.5993 1.0
O O16 4 0.1428 0.5453 0.8678 1.0
O O17 4 0.2886 0.5745 0.5477 1.0
O O18 4 0.4138 0.6561 0.0425 1.0
]
|
[0.56,0.272,0.203,0.355,0.571,0.351,0.235,0.355,0.641,0.478,0.462,0.791,0.776,0.388,0.625,0.597,0.283,0.176,0.717,0.541,1.0,0.812,0.706,0.559,0.538,0.502,0.485,0.473,0.435,0.411,0.386,0.376,0.361,0.337,0.325,0.321,0.313,0.3,0.294,0.284]
|
COD
|
2109072
|
HfO3Pb
|
data_[Hf4Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8522]
_cell_length_b [8.2360]
_cell_length_c [5.8670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [HfPbO3]
_chemical_formula_sum '[Hf4 Pb4 O12]'
_cell_volume [282.7819]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.0000 0.0000 1.0
Pb Pb1 8 0.0292 0.2500 0.4978 0.5
O O2 8 0.2500 0.0227 0.2500 1.0
O O3 4 0.0000 0.2500 0.9533 1.0
]
|
[0.846,0.418,0.743,0.485,0.892,0.485,0.924,0.924,0.924,0.707,0.846,0.847,0.847,0.835,0.743,0.399,0.743,0.399,0.399,0.835,1.0,0.952,0.911,0.895,0.749,0.019,0.018,0.017,0.016,0.013,0.012,0.008,0.008,0.006,0.005,0.004,0.004,0.004,0.003,0.002]
|
COD
|
2218123
|
GeHfTe4
|
data_[Hf4Ge4Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9795]
_cell_length_b [15.9530]
_cell_length_c [10.9731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [HfGeTe4]
_chemical_formula_sum '[Hf4 Ge4 Te16]'
_cell_volume [696.6286]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.3480 0.7282 1.0
Ge Ge1 4 0.0000 0.2277 0.5388 1.0
Te Te2 4 0.0000 0.0167 0.2569 1.0
Te Te3 4 0.0000 0.1013 0.0397 1.0
Te Te4 4 0.0000 0.2777 0.3041 1.0
Te Te5 4 0.0000 0.3813 0.0002 1.0
]
|
[0.523,0.362,0.362,0.649,0.649,0.509,0.813,0.813,0.518,0.544,0.518,0.544,0.772,0.772,0.825,0.825,0.638,0.638,0.539,0.539,1.0,0.838,0.716,0.537,0.487,0.402,0.343,0.322,0.295,0.293,0.285,0.284,0.28,0.27,0.255,0.249,0.23,0.222,0.205,0.189]
|
COD
|
2201844
|
C6H12ClNO4
|
data_[H48C24N4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0228]
_cell_length_b [17.2980]
_cell_length_c [7.6646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H12C6NClO4]
_chemical_formula_sum '[H48 C24 N4 Cl4 O16]'
_cell_volume [931.0986]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0529 0.6790 0.4740 1.0
H H1 8 0.1104 0.5257 0.8675 1.0
H H2 8 0.1777 0.0422 0.3151 1.0
H H3 8 0.2190 0.6794 0.6112 1.0
H H4 8 0.2470 0.5673 0.9991 1.0
H H5 4 0.1140 0.2500 0.9200 1.0
H H6 4 0.2480 0.7500 0.2950 1.0
C C7 8 0.1903 0.6795 0.4874 1.0
C C8 8 0.2266 0.1088 0.9040 1.0
C C9 8 0.2389 0.5286 0.9095 1.0
N N10 4 0.2310 0.2500 0.9062 1.0
Cl Cl11 4 0.1886 0.7500 0.9820 1.0
O O12 8 0.1140 0.1095 0.7866 1.0
O O13 8 0.2051 0.5457 0.4805 1.0
]
|
[0.282,0.114,0.181,0.304,0.54,0.331,0.824,0.42,0.996,0.606,0.486,0.287,0.14,0.228,0.739,0.594,0.268,0.527,0.967,0.488,1.0,0.462,0.368,0.306,0.213,0.13,0.121,0.11,0.107,0.099,0.089,0.08,0.079,0.073,0.059,0.054,0.053,0.052,0.05,0.046]
|
COD
|
2220686
|
C7H8N2S
|
data_[H32C28S4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1321]
_cell_length_b [11.5663]
_cell_length_c [10.0098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7SN2]
_chemical_formula_sum '[H32 C28 S4 N8]'
_cell_volume [709.9496]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0584 0.2276 0.4026 1.0
H H1 4 0.0634 0.5409 0.3748 1.0
H H2 4 0.1724 0.5620 0.1597 1.0
H H3 4 0.2423 0.6385 0.4088 1.0
H H4 4 0.2458 0.5100 0.8518 1.0
H H5 4 0.2849 0.6856 0.1899 1.0
H H6 4 0.3345 0.5103 0.6165 1.0
H H7 4 0.3530 0.1385 0.9360 1.0
C C8 4 0.1097 0.6213 0.3558 1.0
C C9 4 0.1427 0.2395 0.2256 1.0
C C10 4 0.1543 0.6372 0.2055 1.0
C C11 4 0.3260 0.1806 0.7359 1.0
C C12 4 0.3613 0.5539 0.8142 1.0
C C13 4 0.4092 0.1274 0.8486 1.0
C C14 4 0.4112 0.5542 0.6816 1.0
S S15 4 0.4697 0.1416 0.5951 1.0
N N16 4 0.0460 0.1962 0.3375 1.0
N N17 4 0.0669 0.2036 0.1112 1.0
]
|
[0.268,0.269,0.35,0.17,0.477,0.609,0.453,0.343,0.323,0.636,0.696,0.255,0.398,0.921,0.197,0.339,0.363,0.432,0.671,0.753,1.0,0.934,0.528,0.524,0.433,0.426,0.393,0.379,0.351,0.294,0.269,0.259,0.255,0.255,0.247,0.245,0.242,0.237,0.212,0.196]
|
COD
|
2239637
|
C10H5ClO3
|
data_[H10C20Cl2O6]
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 [P-1]
_cell_length_a [6.9436]
_cell_length_b [7.1539]
_cell_length_c [9.1650]
_cell_angle_alpha [102.0490]
_cell_angle_beta [103.4030]
_cell_angle_gamma [100.6500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C10ClO3]
_chemical_formula_sum '[H10 C20 Cl2 O6]'
_cell_volume [419.8910]
_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 0.0257 0.9762 0.7828 1.0
H H1 2 0.0464 0.4463 0.7608 1.0
H H2 2 0.1275 0.6519 0.0109 1.0
H H3 2 0.2965 0.4368 0.6276 1.0
H H4 2 0.3054 0.8855 0.5169 1.0
C C5 2 0.1655 0.0426 0.8292 1.0
C C6 2 0.1817 0.5246 0.8097 1.0
C C7 2 0.2152 0.8909 0.5805 1.0
C C8 2 0.2305 0.6446 0.9589 1.0
C C9 2 0.2952 0.0196 0.7417 1.0
C C10 2 0.3309 0.5181 0.7307 1.0
C C11 2 0.4200 0.2537 0.0446 1.0
C C12 2 0.4314 0.7558 0.0340 1.0
C C13 2 0.4715 0.3704 0.1977 1.0
C C14 2 0.4871 0.8813 0.1951 1.0
Cl Cl15 2 0.2872 0.3756 0.2953 1.0
O O16 2 0.0417 0.7929 0.5259 1.0
O O17 2 0.2189 0.1527 0.9774 1.0
O O18 2 0.3605 0.8999 0.2671 1.0
]
|
[0.303,0.321,0.284,0.621,0.466,0.515,0.476,0.808,0.342,0.309,0.353,0.982,0.337,0.85,0.517,0.392,0.635,0.826,0.89,0.292,1.0,0.442,0.407,0.341,0.234,0.221,0.204,0.18,0.161,0.153,0.149,0.148,0.148,0.143,0.138,0.134,0.131,0.131,0.13,0.126]
|
COD
|
2212339
|
C6H24Ag2Cu2N14S6
|
data_[Cu4Ag4H48C12S12N28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4850]
_cell_length_b [21.4400]
_cell_length_c [5.5973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuAgH12C3S3N7]
_chemical_formula_sum '[Cu4 Ag4 H48 C12 S12 N28]'
_cell_volume [1297.0322]
_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
[
Cu Cu0 4 0.0000 0.3365 0.5000 1.0
Ag Ag1 4 0.0000 0.0723 0.5000 1.0
H H2 8 0.0300 0.4292 0.7720 1.0
H H3 8 0.0470 0.7640 0.7560 1.0
H H4 8 0.1040 0.7190 0.8990 1.0
H H5 8 0.1130 0.3854 0.8970 1.0
H H6 8 0.1420 0.4210 0.7160 1.0
H H7 8 0.1540 0.2530 0.7320 1.0
C C8 8 0.2363 0.1582 0.5386 1.0
C C9 4 0.2241 0.5000 0.2762 1.0
S S10 8 0.1195 0.8591 0.2815 1.0
S S11 4 0.1590 0.0000 0.8352 1.0
N N12 8 0.0831 0.4041 0.7501 1.0
N N13 8 0.0858 0.2698 0.7513 1.0
N N14 8 0.1784 0.6710 0.2871 1.0
N N15 4 0.1390 0.5000 0.3415 1.0
]
|
[0.753,0.092,0.76,0.587,0.659,0.84,0.458,0.406,0.897,0.372,0.863,0.36,0.357,0.695,0.969,0.878,0.691,0.645,0.977,0.458,1.0,0.892,0.773,0.582,0.544,0.465,0.418,0.405,0.391,0.366,0.362,0.333,0.31,0.27,0.264,0.258,0.242,0.241,0.208,0.2]
|
COD
|
2300464
|
C7H8FN3S
|
data_[H32C28S4N12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9525]
_cell_length_b [5.5111]
_cell_length_c [12.4566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7SN3F]
_chemical_formula_sum '[H32 C28 S4 N12 F4]'
_cell_volume [820.1732]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0495 0.7090 0.5466 1.0
H H1 4 0.0910 0.1080 0.5818 1.0
H H2 4 0.1632 0.5530 0.1410 1.0
H H3 4 0.2319 0.1481 0.2213 1.0
H H4 4 0.2421 0.0060 0.4278 1.0
H H5 4 0.3338 0.1034 0.0636 1.0
H H6 4 0.3644 0.5218 0.3383 1.0
H H7 4 0.4641 0.0284 0.6798 1.0
C C8 4 0.1459 0.7341 0.4236 1.0
C C9 4 0.2794 0.0116 0.2128 1.0
C C10 4 0.2887 0.6605 0.7936 1.0
C C11 4 0.3391 0.5142 0.6192 1.0
C C12 4 0.3579 0.6384 0.2823 1.0
C C13 4 0.4065 0.7165 0.6101 1.0
C C14 4 0.4173 0.6088 0.1890 1.0
S S15 4 0.0953 0.0080 0.8535 1.0
N N16 4 0.0998 0.7001 0.0157 1.0
N N17 4 0.1445 0.5015 0.0756 1.0
N N18 4 0.2302 0.6256 0.8902 1.0
F F19 4 0.4655 0.7453 0.5194 1.0
]
|
[0.396,0.565,0.615,0.197,0.576,0.406,0.838,0.52,0.755,0.365,0.38,0.604,0.367,0.445,0.985,0.576,0.232,0.254,0.565,0.312,1.0,0.931,0.626,0.531,0.489,0.414,0.34,0.331,0.278,0.257,0.256,0.251,0.249,0.241,0.234,0.225,0.202,0.185,0.177,0.175]
|
COD
|
2300007
|
C2H2N4O3
|
data_[H8C8N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3233]
_cell_length_b [5.4977]
_cell_length_c [9.0885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C2N4O3]
_chemical_formula_sum '[H8 C8 N16 O12]'
_cell_volume [457.2582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0570 0.0040 0.6830 1.0
H H1 4 0.4160 0.1470 0.2990 1.0
C C2 4 0.2015 0.2421 0.2748 1.0
C C3 4 0.2615 0.5434 0.1430 1.0
N N4 4 0.1477 0.0554 0.6939 1.0
N N5 4 0.2489 0.7416 0.5502 1.0
N N6 4 0.3459 0.2397 0.2647 1.0
N N7 4 0.3841 0.0700 0.6825 1.0
O O8 4 0.1294 0.6431 0.5237 1.0
O O9 4 0.1374 0.0925 0.3393 1.0
O O10 4 0.3579 0.6765 0.5040 1.0
]
|
[0.318,0.364,0.318,0.362,0.757,0.321,0.864,0.533,0.437,0.281,0.566,0.261,0.673,0.371,0.62,0.281,0.321,0.722,0.45,0.887,1.0,0.721,0.642,0.613,0.415,0.253,0.201,0.167,0.146,0.136,0.133,0.12,0.114,0.111,0.102,0.096,0.093,0.089,0.079,0.075]
|
COD
|
2216200
|
C9H7ClN2
|
data_[H14C18N4Cl2]
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 [6.8876]
_cell_length_b [7.4022]
_cell_length_c [9.4124]
_cell_angle_alpha [70.6540]
_cell_angle_beta [72.4380]
_cell_angle_gamma [65.0190]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C9N2Cl]
_chemical_formula_sum '[H14 C18 N4 Cl2]'
_cell_volume [403.0069]
_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 0.0406 0.2130 0.8832 1.0
H H1 2 0.2893 0.7766 0.9535 1.0
H H2 2 0.3585 0.3447 0.2504 1.0
H H3 2 0.4123 0.2589 0.9531 1.0
H H4 2 0.4390 0.0999 0.3049 1.0
H H5 2 0.4440 0.2852 0.6949 1.0
H H6 2 0.4792 0.2278 0.3939 1.0
C C7 2 0.0251 0.7312 0.6078 1.0
C C8 2 0.0544 0.7597 0.3133 1.0
C C9 2 0.0785 0.7733 0.1555 1.0
C C10 2 0.1618 0.2432 0.4454 1.0
C C11 2 0.2340 0.7380 0.3689 1.0
C C12 2 0.2739 0.7667 0.0593 1.0
C C13 2 0.3786 0.2275 0.3394 1.0
C C14 2 0.4348 0.7302 0.2679 1.0
C C15 2 0.4533 0.7452 0.1154 1.0
N N16 2 0.1431 0.2311 0.5913 1.0
N N17 2 0.2143 0.7229 0.5222 1.0
Cl Cl18 2 0.0018 0.7074 0.8021 1.0
]
|
[0.359,0.344,0.559,0.627,0.451,0.288,0.872,0.505,0.531,0.55,0.893,0.521,0.243,0.574,0.606,0.962,0.298,0.503,0.28,0.449,1.0,0.89,0.708,0.661,0.517,0.466,0.409,0.405,0.373,0.361,0.356,0.344,0.341,0.335,0.307,0.301,0.297,0.294,0.29,0.288]
|
COD
|
4105972
|
C7H5ClN3Se4
|
data_[H20C28Se16N12Cl4]
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
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [15.6306]
_cell_length_b [15.6306]
_cell_length_c [3.5774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [H5C7Se4N3Cl]
_chemical_formula_sum '[H20 C28 Se16 N12 Cl4]'
_cell_volume [874.0235]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0928 0.3370 0.2868 1.0
H H1 8 0.1520 0.2775 0.8347 1.0
H H2 4 0.0946 0.4054 0.6037 1.0
Se Se3 8 0.0140 0.7713 0.9853 1.0
Se Se4 8 0.0565 0.9051 0.7471 1.0
C C5 8 0.1211 0.7299 0.8449 1.0
C C6 8 0.1776 0.7889 0.6580 1.0
C C7 4 0.1291 0.3709 0.4424 1.0
C C8 4 0.1475 0.6475 0.9214 1.0
C C9 4 0.1876 0.3124 0.6776 1.0
N N10 8 0.1312 0.1607 0.4095 1.0
N N11 4 0.2427 0.2573 0.4550 1.0
Cl Cl12 4 0.0773 0.5773 0.1301 1.0
]
|
[0.587,0.063,0.598,0.925,0.922,0.583,0.575,0.311,0.291,0.583,0.935,0.9,0.567,0.587,0.571,0.571,0.91,0.91,0.897,0.907,1.0,0.46,0.45,0.353,0.151,0.14,0.131,0.118,0.111,0.077,0.075,0.072,0.055,0.037,0.034,0.033,0.033,0.014,0.006,0.005]
|
COD
|
2104965
|
Al14Ca12O33
|
data_[Ca24.0000Al28.0000O66.0000]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [11.9890]
_cell_length_b [11.9890]
_cell_length_c [11.9890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Ca24.0000Al28.0000O66.0000]
_chemical_formula_sum '[Ca24.0000 Al28.0000 O66.0000]'
_cell_volume [1723.2524]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 48 0.0004 0.2433 0.5806 0.0417
Ca Ca1 48 0.0043 0.2354 0.1354 0.0417
Ca Ca2 24 0.0000 0.2500 0.1393 0.75
Ca Ca3 24 0.0000 0.2500 0.2069 0.0833
Al Al4 48 0.0119 0.0516 0.4459 0.0417
Al Al5 16 0.0186 0.0186 0.0186 0.875
Al Al6 12 0.0000 0.2500 0.8750 1.0
O O7 48 0.0006 0.1886 0.3941 0.0417
O O8 48 0.0312 0.4352 0.1718 0.0417
O O9 48 0.0360 0.4423 0.1505 0.9167
O O10 48 0.0504 0.4393 0.5750 0.0417
O O11 48 0.0603 0.4329 0.1302 0.0417
O O12 16 0.0649 0.4351 0.5649 0.875
]
|
[0.331,0.371,0.613,0.687,0.587,0.587,0.408,0.408,0.639,0.639,0.746,0.201,0.973,0.201,0.519,0.458,0.458,0.519,0.779,0.802,1.0,0.899,0.879,0.838,0.818,0.814,0.701,0.692,0.673,0.67,0.577,0.537,0.535,0.527,0.516,0.512,0.512,0.509,0.491,0.483]
|
COD
|
2224407
|
C14H8Ag2N8
|
data_[Ag2H8C14N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1867]
_cell_length_b [7.8344]
_cell_length_c [7.9649]
_cell_angle_alpha [88.8300]
_cell_angle_beta [84.0900]
_cell_angle_gamma [77.5400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgH4C7N4]
_chemical_formula_sum '[Ag2 H8 C14 N8]'
_cell_volume [374.9544]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.1697 0.6073 0.3882 1.0
H H1 2 0.2110 0.1175 0.4100 1.0
H H2 2 0.2844 0.9676 0.1617 1.0
H H3 2 0.3503 0.8566 0.9228 1.0
H H4 2 0.4067 0.7158 0.6699 1.0
C C5 2 0.0215 0.9574 0.9170 1.0
C C6 2 0.0962 0.1231 0.3420 1.0
C C7 2 0.1423 0.0341 0.1914 1.0
C C8 2 0.2318 0.8629 0.8583 1.0
C C9 2 0.2646 0.7791 0.7053 1.0
C C10 2 0.2722 0.4047 0.0277 1.0
C C11 2 0.3145 0.3349 0.7476 1.0
N N12 2 0.1043 0.7832 0.6043 1.0
N N13 2 0.2336 0.4869 0.1486 1.0
N N14 2 0.3131 0.3555 0.6050 1.0
N N15 2 0.3249 0.2919 0.9056 1.0
]
|
[0.328,0.287,0.362,0.509,0.287,0.33,0.457,0.467,0.375,0.462,0.179,0.366,0.468,0.385,0.361,0.399,0.46,0.475,0.195,0.164,1.0,0.704,0.453,0.443,0.424,0.416,0.399,0.386,0.384,0.366,0.359,0.351,0.345,0.335,0.311,0.274,0.274,0.27,0.267,0.249]
|
COD
|
2226442
|
C14H12Br4
|
data_[H12C14Br4]
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 [P-1]
_cell_length_a [6.6144]
_cell_length_b [7.1770]
_cell_length_c [8.7761]
_cell_angle_alpha [84.7440]
_cell_angle_beta [78.2510]
_cell_angle_gamma [64.5550]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C7Br2]
_chemical_formula_sum '[H12 C14 Br4]'
_cell_volume [368.3168]
_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 0.0699 0.1672 0.1791 1.0
H H1 2 0.1791 0.7633 0.0185 1.0
H H2 2 0.2495 0.1316 0.3945 1.0
H H3 2 0.3563 0.2876 0.4173 1.0
H H4 2 0.4559 0.6799 0.1704 1.0
H H5 2 0.4563 0.5380 0.7408 1.0
C C6 2 0.0170 0.5900 0.9752 1.0
C C7 2 0.0922 0.2877 0.1455 1.0
C C8 2 0.1575 0.6419 0.0499 1.0
C C9 2 0.2297 0.3393 0.2152 1.0
C C10 2 0.2621 0.5223 0.1655 1.0
C C11 2 0.3431 0.2029 0.3401 1.0
C C12 2 0.4062 0.5854 0.2406 1.0
Br Br13 2 0.2321 0.7252 0.4406 1.0
Br Br14 2 0.3501 0.0039 0.7501 1.0
]
|
[0.224,0.602,0.282,0.386,0.378,0.275,0.29,0.357,0.346,0.304,0.57,0.271,0.259,0.415,0.526,0.544,0.604,0.489,0.313,0.673,1.0,0.887,0.812,0.764,0.757,0.686,0.629,0.624,0.604,0.596,0.552,0.551,0.55,0.516,0.5,0.493,0.477,0.467,0.459,0.452]
|
COD
|
2242021
|
CH3N2ORb
|
data_[Rb4H12C4N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8658]
_cell_length_b [8.7614]
_cell_length_c [7.6691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5128]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbH3CN2O]
_chemical_formula_sum '[Rb4 H12 C4 N8 O4]'
_cell_volume [397.4407]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2087 0.1493 0.9489 1.0
H H1 4 0.1750 0.5720 0.0920 1.0
H H2 4 0.2250 0.5330 0.9130 1.0
H H3 4 0.4010 0.0180 0.6480 1.0
C C4 4 0.2935 0.5632 0.0604 1.0
N N5 4 0.3163 0.6749 0.5230 1.0
N N6 4 0.4265 0.7036 0.1062 1.0
O O7 4 0.0970 0.6832 0.4041 1.0
]
|
[0.317,0.225,0.47,0.45,0.391,0.391,0.395,0.683,0.655,0.358,0.508,0.683,0.743,0.618,0.866,0.638,0.683,0.748,0.986,0.565,1.0,0.739,0.599,0.513,0.447,0.414,0.393,0.37,0.306,0.279,0.279,0.271,0.255,0.25,0.249,0.247,0.244,0.235,0.228,0.226]
|
COD
|
2104655
|
C3H9NO6S
|
data_[H36C12S4N4O24]
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 [5.0930]
_cell_length_b [6.4955]
_cell_length_c [18.0000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C3SNO6]
_chemical_formula_sum '[H36 C12 S4 N4 O24]'
_cell_volume [595.4685]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0319 0.1629 0.0053 1.0
H H1 4 0.0462 0.4437 0.5032 1.0
H H2 4 0.0792 0.1486 0.3916 1.0
H H3 4 0.1460 0.8260 0.2152 1.0
H H4 4 0.1640 0.6990 0.2768 1.0
H H5 4 0.2070 0.3800 0.2183 1.0
H H6 4 0.2342 0.9982 0.0085 1.0
H H7 4 0.2445 0.8801 0.8177 1.0
H H8 4 0.2470 0.1689 0.8962 1.0
C C9 4 0.1193 0.0543 0.9048 1.0
C C10 4 0.1384 0.6211 0.6296 1.0
C C11 4 0.2394 0.8638 0.8723 1.0
S S12 4 0.0720 0.6339 0.8927 1.0
N N13 4 0.0809 0.0382 0.9869 1.0
O O14 4 0.0872 0.8010 0.2579 1.0
O O15 4 0.0976 0.6019 0.9726 1.0
O O16 4 0.1418 0.6003 0.7008 1.0
O O17 4 0.1818 0.3167 0.0922 1.0
O O18 4 0.2018 0.1641 0.6261 1.0
O O19 4 0.2042 0.4769 0.8507 1.0
]
|
[0.187,0.619,0.827,0.621,0.506,0.454,0.771,0.161,0.624,0.625,0.222,0.509,0.293,0.367,0.27,0.763,0.425,0.553,0.695,0.201,1.0,0.879,0.764,0.743,0.609,0.601,0.549,0.535,0.499,0.43,0.374,0.371,0.331,0.327,0.32,0.286,0.274,0.258,0.243,0.239]
|
COD
|
2016797
|
C4H9N
|
data_[H36C16N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6753]
_cell_length_b [5.2078]
_cell_length_c [10.7108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C4N]
_chemical_formula_sum '[H36 C16 N4]'
_cell_volume [453.4057]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0380 0.0890 0.7626 1.0
H H1 4 0.1061 0.1449 0.9745 1.0
H H2 4 0.1914 0.5048 0.1500 1.0
H H3 4 0.2441 0.5741 0.4989 1.0
H H4 4 0.2663 0.0529 0.4305 1.0
H H5 4 0.3032 0.6804 0.2713 1.0
H H6 4 0.3177 0.1419 0.2455 1.0
H H7 4 0.4145 0.2400 0.5138 1.0
H H8 4 0.4643 0.1682 0.8284 1.0
C C9 4 0.1878 0.0692 0.9398 1.0
C C10 4 0.2382 0.5199 0.2483 1.0
C C11 4 0.3126 0.2278 0.4346 1.0
C C12 4 0.3468 0.2107 0.8078 1.0
N N13 4 0.1068 0.5232 0.3041 1.0
]
|
[0.274,0.262,0.382,0.225,0.274,0.309,0.262,0.425,0.641,0.265,0.726,0.196,0.397,0.402,0.18,0.643,0.907,0.537,0.327,0.643,1.0,0.9,0.809,0.505,0.409,0.342,0.304,0.301,0.298,0.292,0.291,0.237,0.231,0.217,0.215,0.19,0.171,0.167,0.134,0.124]
|
COD
|
2105999
|
C16H16
|
data_[H32C32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [7.6619]
_cell_length_b [7.6619]
_cell_length_c [9.1830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [HC]
_chemical_formula_sum '[H32 C32]'
_cell_volume [539.0854]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0154 0.3137 0.1037 1.0
H H1 8 0.0548 0.6723 0.3768 1.0
H H2 8 0.0577 0.1730 0.6085 1.0
H H3 8 0.0596 0.1577 0.8739 1.0
C C4 8 0.0299 0.7551 0.8204 1.0
C C5 8 0.0356 0.7509 0.6687 1.0
C C6 8 0.0615 0.5837 0.0536 1.0
C C7 8 0.1232 0.6335 0.9033 1.0
]
|
[0.367,0.182,0.289,0.436,0.309,0.309,0.167,0.167,0.428,0.77,0.891,0.574,0.891,0.574,0.282,0.568,0.568,0.472,0.785,0.523,1.0,0.95,0.925,0.781,0.52,0.516,0.434,0.434,0.414,0.397,0.311,0.306,0.305,0.299,0.289,0.276,0.272,0.225,0.189,0.17]
|
COD
|
2216740
|
C8H12O4
|
data_[H12C8O4]
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 [5.7950]
_cell_length_b [6.0760]
_cell_length_c [6.4410]
_cell_angle_alpha [91.9700]
_cell_angle_beta [111.5900]
_cell_angle_gamma [101.8200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H3C2O]
_chemical_formula_sum '[H12 C8 O4]'
_cell_volume [204.9012]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0154 0.3346 0.6697 1.0
H H1 2 0.1947 0.8907 0.3803 1.0
H H2 2 0.2500 0.3301 0.2979 1.0
H H3 2 0.2609 0.6828 0.5080 1.0
H H4 2 0.2752 0.3353 0.0640 1.0
H H5 2 0.4642 0.1583 0.8092 1.0
C C6 2 0.0946 0.7271 0.9638 1.0
C C7 2 0.1630 0.7285 0.3675 1.0
C C8 2 0.1850 0.3826 0.1516 1.0
C C9 2 0.2409 0.6430 0.1822 1.0
O O10 2 0.2000 0.8806 0.8916 1.0
O O11 2 0.4921 0.2766 0.7557 1.0
]
|
[0.243,0.355,0.336,0.356,0.307,0.582,0.22,0.197,0.28,0.495,0.446,0.526,0.446,0.51,0.517,0.64,0.781,0.858,0.536,0.718,1.0,0.916,0.687,0.563,0.56,0.476,0.461,0.457,0.353,0.334,0.33,0.303,0.302,0.294,0.273,0.247,0.241,0.233,0.231,0.223]
|
COD
|
2008877
|
C4CdN4S4Zn
|
data_[Zn2Cd2C8S8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
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 [I-4]
_cell_length_a [11.1350]
_cell_length_b [11.1350]
_cell_length_c [4.3760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [ZnCdC4(SN)4]
_chemical_formula_sum '[Zn2 Cd2 C8 S8 N8]'
_cell_volume [542.5725]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.5000 0.2500 1.0
Cd Cd1 2 0.0000 0.0000 0.0000 1.0
C C2 8 0.0783 0.7266 0.8823 1.0
S S3 8 0.1245 0.8472 0.6971 1.0
N N4 8 0.0480 0.6404 0.0064 1.0
]
|
[0.458,0.742,0.715,0.251,0.4,0.435,0.836,0.799,0.621,0.528,0.836,0.494,0.768,0.665,0.242,0.177,0.794,0.968,0.706,0.661,1.0,0.703,0.626,0.615,0.611,0.581,0.567,0.534,0.529,0.484,0.482,0.369,0.363,0.304,0.293,0.289,0.289,0.261,0.256,0.222]
|
COD
|
2016940
|
F2O3TeTi
|
data_[Ti8Te8O24F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3917]
_cell_length_b [16.3690]
_cell_length_c [6.4886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiTeO3F2]
_chemical_formula_sum '[Ti8 Te8 O24 F16]'
_cell_volume [785.0865]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.1123 0.1306 0.7526 1.0
Te Te1 8 0.1396 0.6356 0.7715 1.0
O O2 8 0.0519 0.1398 0.0401 1.0
O O3 8 0.1719 0.1321 0.4639 1.0
O O4 4 0.1477 0.7500 0.7243 1.0
O O5 8 0.1374 0.6355 0.3215 0.5
F F6 8 0.1374 0.6355 0.3215 0.5
F F7 8 0.1105 0.0200 0.7690 1.0
F F8 4 0.1149 0.2500 0.7442 1.0
]
|
[0.12,0.241,0.871,0.667,0.683,0.64,0.882,0.562,0.605,0.434,0.788,0.917,0.364,0.532,0.701,0.718,0.776,0.356,0.86,0.745,1.0,0.621,0.441,0.391,0.334,0.332,0.328,0.328,0.31,0.295,0.254,0.176,0.172,0.169,0.156,0.155,0.154,0.153,0.133,0.118]
|
COD
|
2220622
|
C6H6CuN6O6S4
|
data_[Cu1H6C6S4N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2143]
_cell_length_b [7.0214]
_cell_length_c [10.6476]
_cell_angle_alpha [105.1440]
_cell_angle_beta [100.0000]
_cell_angle_gamma [93.9580]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH6C6S4(NO)6]
_chemical_formula_sum '[Cu1 H6 C6 S4 N6 O6]'
_cell_volume [367.8794]
_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
[
Cu Cu0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.2398 0.4079 0.4578 0.499
H H2 2 0.2988 0.3485 0.4917 0.501
H H3 2 0.3757 0.5028 0.6074 0.499
H H4 2 0.4330 0.7337 0.0583 1.0
H H5 2 0.4890 0.4680 0.6249 0.501
C C6 2 0.3699 0.5122 0.5177 0.499
C C7 2 0.4284 0.9042 0.6647 1.0
C C8 2 0.4554 0.8437 0.1321 1.0
C C9 2 0.4746 0.4163 0.5298 0.501
S S10 2 0.2793 0.7602 0.5056 1.0
S S11 2 0.3003 0.1202 0.7335 1.0
N N12 2 0.0491 0.3829 0.1353 1.0
N N13 2 0.3011 0.9833 0.1409 1.0
N N14 2 0.3672 0.1312 0.2605 1.0
O O15 2 0.0393 0.5352 0.2188 1.0
O O16 2 0.1101 0.7745 0.8756 1.0
O O17 2 0.2024 0.3668 0.0576 1.0
]
|
[0.271,0.373,0.248,0.361,0.466,0.509,0.466,0.377,0.29,0.396,0.234,0.488,0.555,0.247,0.838,0.198,0.371,0.459,0.785,0.336,1.0,0.555,0.513,0.388,0.381,0.376,0.375,0.318,0.305,0.294,0.292,0.249,0.244,0.21,0.208,0.207,0.201,0.197,0.195,0.19]
|
COD
|
2235570
|
Co2O11Se2V2
|
data_[V4Co4Se4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7913]
_cell_length_b [8.8680]
_cell_length_c [10.6156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [V2Co2Se2O11]
_chemical_formula_sum '[V4 Co4 Se4 O22]'
_cell_volume [442.5882]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.4670 0.0624 0.1500 1.0
Co Co1 4 0.0424 0.5718 0.3678 1.0
Se Se2 2 0.1437 0.2500 0.8993 1.0
Se Se3 2 0.3884 0.2500 0.4505 1.0
O O4 4 0.2107 0.0989 0.4958 1.0
O O5 4 0.2432 0.5403 0.2113 1.0
O O6 4 0.2448 0.5786 0.7407 1.0
O O7 4 0.3738 0.0999 0.9523 1.0
O O8 2 0.1701 0.2500 0.7454 1.0
O O9 2 0.3140 0.7500 0.4342 1.0
O O10 2 0.3157 0.2500 0.1499 1.0
]
|
[0.698,0.664,0.776,0.387,0.739,0.334,0.4,0.64,0.321,0.674,0.683,0.615,0.603,0.616,0.405,0.708,0.63,0.686,0.24,0.665,1.0,0.701,0.616,0.61,0.61,0.596,0.576,0.571,0.526,0.425,0.37,0.366,0.351,0.34,0.329,0.32,0.32,0.297,0.286,0.269]
|
COD
|
2239531
|
I10NiY6
|
data_[Y6Ni1I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5702]
_cell_length_b [9.4904]
_cell_length_c [9.4990]
_cell_angle_alpha [107.5400]
_cell_angle_beta [97.0560]
_cell_angle_gamma [105.0960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y6NiI10]
_chemical_formula_sum '[Y6 Ni1 I10]'
_cell_volume [613.0556]
_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
[
Y Y0 2 0.0282 0.7143 0.9134 1.0
Y Y1 2 0.1132 0.0392 0.7591 1.0
Y Y2 2 0.3478 0.1258 0.1655 1.0
Ni Ni3 1 0.0000 0.0000 0.0000 1.0
I I4 2 0.0875 0.3744 0.8151 1.0
I I5 2 0.2179 0.7349 0.6448 1.0
I I6 2 0.2672 0.0909 0.4688 1.0
I I7 2 0.3620 0.4613 0.2774 1.0
I I8 2 0.4516 0.8113 0.0948 1.0
]
|
[0.41,0.285,0.318,0.482,0.49,0.518,0.364,0.568,0.493,0.628,0.609,0.68,0.503,0.873,0.659,0.586,0.955,0.304,0.813,0.889,1.0,0.995,0.843,0.693,0.677,0.636,0.579,0.537,0.505,0.501,0.414,0.391,0.371,0.346,0.298,0.285,0.271,0.256,0.254,0.243]
|
COD
|
2016634
|
C2H8N4O4S2
|
data_[H16C4S4N8O8]
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 [P-1]
_cell_length_a [7.8371]
_cell_length_b [8.1030]
_cell_length_c [8.1040]
_cell_angle_alpha [60.8800]
_cell_angle_beta [65.9900]
_cell_angle_gamma [87.5400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4CS(NO)2]
_chemical_formula_sum '[H16 C4 S4 N8 O8]'
_cell_volume [402.8564]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0420 0.3240 0.2370 1.0
H H1 2 0.0460 0.7890 0.2250 1.0
H H2 2 0.2040 0.3460 0.7520 1.0
H H3 2 0.2060 0.5330 0.7480 1.0
H H4 2 0.2250 0.4150 0.2180 1.0
H H5 2 0.2340 0.9430 0.2580 1.0
H H6 2 0.4330 0.9080 0.2170 1.0
H H7 2 0.4390 0.1610 0.3720 1.0
C C8 2 0.0226 0.5553 0.2314 1.0
C C9 2 0.2893 0.7335 0.2114 1.0
S S10 2 0.2315 0.9855 0.6693 1.0
S S11 2 0.4574 0.6077 0.1671 1.0
N N12 2 0.1035 0.4111 0.2324 1.0
N N13 2 0.1101 0.7029 0.2241 1.0
N N14 2 0.1488 0.4368 0.7583 1.0
N N15 2 0.3173 0.8791 0.2346 1.0
O O16 2 0.0296 0.9525 0.7354 1.0
O O17 2 0.2896 0.0854 0.7500 1.0
O O18 2 0.3037 0.8064 0.7143 1.0
O O19 2 0.3196 0.1171 0.4252 1.0
]
|
[0.312,0.259,0.383,0.341,0.591,0.279,0.404,0.595,0.774,0.396,0.246,0.43,0.568,0.348,0.602,0.244,0.172,0.29,0.254,0.23,1.0,0.317,0.314,0.306,0.259,0.25,0.229,0.225,0.208,0.202,0.191,0.185,0.168,0.167,0.159,0.157,0.156,0.155,0.143,0.142]
|
COD
|
2227817
|
Cd2O12P4
|
data_[Cd8P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3342]
_cell_length_b [8.6373]
_cell_length_c [10.4037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd(PO3)2]
_chemical_formula_sum '[Cd8 P16 O48]'
_cell_volume [965.5906]
_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 4 0.0000 0.0361 0.7500 1.0
Cd Cd1 4 0.2500 0.2500 0.0000 1.0
P P2 8 0.0106 0.2702 0.4791 1.0
P P3 8 0.1888 0.5007 0.1916 1.0
O O4 8 0.0415 0.2412 0.9191 1.0
O O5 8 0.0486 0.1381 0.4224 1.0
O O6 8 0.0860 0.3717 0.1579 1.0
O O7 8 0.1250 0.3852 0.5550 1.0
O O8 8 0.2069 0.0732 0.8216 1.0
O O9 8 0.2181 0.4255 0.8313 1.0
]
|
[0.421,0.636,0.548,0.994,0.778,0.975,0.928,0.755,0.615,0.899,0.553,0.442,0.896,0.899,0.762,0.404,0.716,0.522,0.718,0.683,1.0,0.83,0.591,0.574,0.463,0.453,0.439,0.436,0.412,0.366,0.364,0.363,0.351,0.322,0.305,0.28,0.265,0.263,0.261,0.238]
|
COD
|
2011250
|
C6H7O2P
|
data_[P4H28C24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.6624]
_cell_length_b [5.5762]
_cell_length_c [15.2489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PH7(C3O)2]
_chemical_formula_sum '[P4 H28 C24 O8]'
_cell_volume [651.5409]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0924 0.9313 0.8366 1.0
H H1 4 0.0210 0.8810 0.3566 1.0
H H2 4 0.0259 0.6579 0.6818 1.0
H H3 4 0.0997 0.6975 0.5342 1.0
H H4 4 0.1550 0.4430 0.3710 1.0
H H5 4 0.1700 0.8366 0.0855 1.0
H H6 4 0.2412 0.7978 0.2339 1.0
H H7 4 0.2444 0.5350 0.9858 1.0
C C8 4 0.0895 0.7942 0.6625 1.0
C C9 4 0.1326 0.8184 0.5748 1.0
C C10 4 0.1396 0.9705 0.7226 1.0
C C11 4 0.2244 0.0199 0.5458 1.0
C C12 4 0.2278 0.1752 0.6935 1.0
C C13 4 0.2302 0.6980 0.1053 1.0
O O14 4 0.0371 0.6792 0.8546 1.0
O O15 4 0.2477 0.5225 0.3899 1.0
]
|
[0.259,0.362,0.392,0.228,0.228,0.38,0.289,0.386,0.593,0.386,0.38,0.538,0.219,0.53,0.609,0.831,0.233,0.293,0.293,0.798,1.0,0.898,0.837,0.605,0.598,0.475,0.385,0.365,0.361,0.356,0.353,0.314,0.3,0.279,0.266,0.243,0.224,0.203,0.201,0.185]
|
COD
|
2202287
|
Gd3NbO4S3
|
data_[Gd12Nb4S12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.6451]
_cell_length_b [14.1809]
_cell_length_c [7.5873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Gd3NbS3O4]
_chemical_formula_sum '[Gd12 Nb4 S12 O16]'
_cell_volume [714.9778]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2184 0.3424 0.9941 1.0
Gd Gd1 4 0.2242 0.5818 0.7499 1.0
Gd Gd2 4 0.2263 0.3346 0.5051 1.0
Nb Nb3 4 0.1836 0.5725 0.2406 1.0
S S4 4 0.0013 0.2272 0.2443 1.0
S S5 4 0.0209 0.0054 0.5219 1.0
S S6 4 0.0457 0.2027 0.7568 1.0
O O7 4 0.1202 0.6323 0.0231 1.0
O O8 4 0.1245 0.6154 0.4711 1.0
O O9 4 0.1330 0.4269 0.7415 1.0
O O10 4 0.1435 0.4376 0.2551 1.0
]
|
[0.532,0.502,0.502,0.332,0.332,0.317,0.298,0.971,0.592,0.592,0.971,0.594,0.548,0.62,0.63,0.548,0.62,0.63,0.538,0.424,1.0,0.852,0.852,0.604,0.571,0.521,0.516,0.397,0.395,0.387,0.387,0.382,0.357,0.35,0.349,0.343,0.342,0.338,0.335,0.29]
|
COD
|
2218019
|
C10H12CdN2O8S2
|
data_[Cd2H24C20S4N4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7480]
_cell_length_b [13.2640]
_cell_length_c [7.3291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH12C10S2(NO4)2]
_chemical_formula_sum '[Cd2 H24 C20 S4 N4 O16]'
_cell_volume [747.4629]
_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 4 0.0514 0.7385 0.5619 1.0
H H2 4 0.1130 0.1520 0.2330 1.0
H H3 4 0.1400 0.0740 0.3450 1.0
H H4 4 0.2572 0.6387 0.1380 1.0
H H5 4 0.3979 0.5257 0.6722 1.0
H H6 4 0.4561 0.1857 0.2700 1.0
C C7 4 0.1657 0.7193 0.6000 1.0
C C8 4 0.2885 0.7064 0.1450 1.0
C C9 4 0.3697 0.5939 0.6647 1.0
C C10 4 0.4585 0.7342 0.2005 1.0
C C11 4 0.4994 0.6645 0.7113 1.0
S S12 4 0.2842 0.1226 0.7208 1.0
N N13 4 0.2044 0.6207 0.6090 1.0
O O14 4 0.0841 0.0968 0.2537 1.0
O O15 4 0.1854 0.2109 0.6598 1.0
O O16 4 0.2313 0.0788 0.8878 1.0
O O17 4 0.2931 0.0488 0.5769 1.0
]
|
[0.201,0.211,0.518,0.548,0.423,0.296,0.557,0.407,0.403,0.298,0.631,0.61,0.773,0.506,0.488,0.748,0.428,0.865,0.148,0.619,1.0,0.436,0.411,0.398,0.371,0.368,0.363,0.348,0.328,0.321,0.311,0.299,0.294,0.281,0.272,0.26,0.26,0.256,0.25,0.246]
|
COD
|
2009101
|
MoO4Tl2
|
data_[Tl4Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.2660]
_cell_length_b [6.2660]
_cell_length_c [8.1030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tl2MoO4]
_chemical_formula_sum '[Tl4 Mo2 O8]'
_cell_volume [275.5226]
_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
[
Tl Tl0 2 0.3333 0.6667 0.8263 1.0
Tl Tl1 1 0.0000 0.0000 0.0000 1.0
Tl Tl2 1 0.0000 0.0000 0.5000 1.0
Mo Mo3 2 0.3333 0.6667 0.3122 1.0
O O4 6 0.1852 0.8148 0.2350 1.0
O O5 2 0.3333 0.6667 0.5220 1.0
]
|
[0.305,0.316,0.444,0.532,0.56,0.553,0.63,0.655,0.718,0.735,0.773,0.853,0.817,0.896,0.88,0.902,0.958,0.368,0.497,0.387,1.0,0.821,0.61,0.516,0.408,0.398,0.374,0.35,0.265,0.218,0.191,0.183,0.179,0.13,0.128,0.128,0.105,0.093,0.087,0.046]
|
COD
|
2241794
|
C2H11N2O3P
|
data_[P4H44C8N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.0690]
_cell_length_b [6.9970]
_cell_length_c [11.7001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PH11C2N2O3]
_chemical_formula_sum '[P4 H44 C8 N8 O12]'
_cell_volume [660.5735]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0420 0.5593 0.6061 1.0
H H1 4 0.0040 0.9735 0.7011 1.0
H H2 4 0.0221 0.1848 0.7016 1.0
H H3 4 0.0334 0.5529 0.4936 1.0
H H4 4 0.0912 0.1982 0.3590 1.0
H H5 4 0.1168 0.0699 0.9773 1.0
H H6 4 0.1455 0.9028 0.1962 1.0
H H7 4 0.1576 0.0831 0.4679 1.0
H H8 4 0.1714 0.9551 0.8652 1.0
H H9 4 0.1831 0.1834 0.8677 1.0
H H10 4 0.2059 0.3776 0.1417 1.0
H H11 4 0.2425 0.5745 0.8499 1.0
C C12 4 0.1193 0.0724 0.8936 1.0
C C13 4 0.1471 0.0814 0.3845 1.0
N N14 4 0.0416 0.9148 0.2255 1.0
N N15 4 0.0499 0.9147 0.3496 1.0
O O16 4 0.1080 0.7526 0.6380 1.0
O O17 4 0.1375 0.4715 0.1531 1.0
O O18 4 0.1413 0.3899 0.6441 1.0
]
|
[0.245,0.283,0.553,0.553,0.777,0.706,0.706,0.382,0.382,0.64,0.64,0.686,0.686,0.815,0.815,0.704,0.641,0.691,0.691,0.641,1.0,0.705,0.509,0.508,0.429,0.418,0.415,0.406,0.398,0.396,0.393,0.363,0.363,0.353,0.346,0.328,0.325,0.323,0.317,0.309]
|
COD
|
2211585
|
C5H5BrCuIN2
|
data_[Cu4H20C20I4Br4N8]
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
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7391]
_cell_length_b [4.2118]
_cell_length_c [21.8958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH5C5IBrN2]
_chemical_formula_sum '[Cu4 H20 C20 I4 Br4 N8]'
_cell_volume [795.7046]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0410 0.1697 0.7011 1.0
H H1 4 0.0696 0.6278 0.0828 1.0
H H2 4 0.3088 0.5185 0.7291 1.0
H H3 4 0.4263 0.7139 0.8600 1.0
H H4 4 0.4591 0.5815 0.7161 1.0
H H5 4 0.4872 0.1093 0.4468 1.0
C C6 4 0.1732 0.5562 0.0946 1.0
C C7 4 0.2809 0.6392 0.0587 1.0
C C8 4 0.3528 0.2329 0.6609 1.0
C C9 4 0.4348 0.5445 0.0762 1.0
C C10 4 0.4702 0.1437 0.6273 1.0
I I11 4 0.1446 0.1592 0.8225 1.0
Br Br12 4 0.2209 0.6376 0.4837 1.0
N N13 4 0.2068 0.1228 0.6460 1.0
N N14 4 0.3857 0.0752 0.2117 1.0
]
|
[0.44,0.486,0.274,0.784,0.283,0.568,0.363,0.802,0.372,0.639,0.931,0.496,0.795,0.471,0.614,0.761,0.497,0.606,0.504,0.557,1.0,0.934,0.866,0.841,0.782,0.72,0.683,0.668,0.662,0.653,0.638,0.586,0.582,0.574,0.559,0.556,0.546,0.499,0.499,0.473]
|
COD
|
2234203
|
C5H9NO2PbS
|
data_[H18Pb2C10S2N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
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]
_cell_length_a [6.2510]
_cell_length_b [6.1790]
_cell_length_c [10.2590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H9PbC5SNO2]
_chemical_formula_sum '[H18 Pb2 C10 S2 N2 O4]'
_cell_volume [377.4530]
_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 0.0399 0.2389 0.8596 1.0
H H1 2 0.0820 0.4584 0.3051 1.0
H H2 2 0.1032 0.0912 0.6715 1.0
H H3 2 0.1936 0.5049 0.0564 1.0
H H4 2 0.2416 0.8999 0.0257 1.0
H H5 2 0.3105 0.4002 0.2036 1.0
H H6 2 0.3456 0.0519 0.1559 1.0
H H7 2 0.4616 0.5031 0.1184 1.0
H H8 2 0.4954 0.3902 0.8940 1.0
Pb Pb9 2 0.2932 0.7042 0.5518 1.0
C C10 2 0.0385 0.9861 0.2838 1.0
C C11 2 0.0774 0.7620 0.2305 1.0
C C12 2 0.3124 0.7355 0.2079 1.0
C C13 2 0.3200 0.5160 0.1406 1.0
C C14 2 0.3550 0.9100 0.1158 1.0
S S15 2 0.4620 0.2363 0.6251 1.0
N N16 2 0.0438 0.5937 0.3284 1.0
O O17 2 0.0202 0.6382 0.7971 1.0
O O18 2 0.0700 0.9969 0.4145 1.0
]
|
[0.381,0.258,0.447,0.443,0.23,0.391,0.23,0.333,0.512,0.378,0.443,0.317,0.539,0.581,0.44,0.333,0.551,0.23,0.271,0.412,1.0,0.667,0.615,0.601,0.591,0.579,0.578,0.556,0.548,0.544,0.54,0.537,0.527,0.521,0.519,0.503,0.482,0.452,0.451,0.445]
|
COD
|
2021106
|
Cl3CuRb
|
data_[Rb8Cu8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.0530]
_cell_length_b [11.8640]
_cell_length_c [11.7850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [RbCuCl3]
_chemical_formula_sum '[Rb8 Cu8 Cl24]'
_cell_volume [986.1310]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.3214 0.2500 1.0
Rb Rb1 4 0.0117 0.0000 0.0000 1.0
Cu Cu2 8 0.0106 0.3438 0.8801 1.0
Cl Cl3 8 0.2142 0.2628 0.5138 1.0
Cl Cl4 8 0.2445 0.4268 0.7780 1.0
Cl Cl5 4 0.0000 0.1940 0.7500 1.0
Cl Cl6 4 0.0034 0.5000 0.0000 1.0
]
|
[0.679,0.701,0.376,0.603,0.327,0.603,0.733,0.337,0.775,0.422,0.636,0.799,0.624,0.703,0.79,0.91,0.749,0.735,0.548,0.826,1.0,0.653,0.622,0.615,0.429,0.42,0.418,0.396,0.353,0.353,0.351,0.331,0.327,0.31,0.309,0.278,0.244,0.216,0.213,0.208]
|
COD
|
2011739
|
CH4N6
|
data_[H16C4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7800]
_cell_length_b [6.1120]
_cell_length_c [10.6940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4CN6]
_chemical_formula_sum '[H16 C4 N24]'
_cell_volume [423.2195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0880 0.0570 0.2919 1.0
H H1 4 0.1960 0.1620 0.4294 1.0
H H2 4 0.3030 0.5520 0.2222 1.0
H H3 4 0.4990 0.5400 0.1925 1.0
C C4 4 0.2035 0.6509 0.9352 1.0
N N5 4 0.1589 0.6547 0.3785 1.0
N N6 4 0.1753 0.0459 0.3787 1.0
N N7 4 0.2248 0.5052 0.4771 1.0
N N8 4 0.2943 0.6835 0.0638 1.0
N N9 4 0.3059 0.5972 0.5880 1.0
N N10 4 0.3618 0.5223 0.1575 1.0
]
|
[0.38,0.324,0.222,0.706,0.193,0.324,0.631,0.306,0.39,0.8,0.368,0.575,0.61,0.38,0.889,0.693,0.516,0.385,0.531,0.514,1.0,0.555,0.266,0.241,0.217,0.163,0.161,0.152,0.15,0.139,0.123,0.106,0.077,0.07,0.07,0.058,0.048,0.048,0.042,0.042]
|
COD
|
2223793
|
C14H10F6N6
|
data_[H40C56N24F24]
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 [8.5387]
_cell_length_b [16.1100]
_cell_length_c [11.0220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5C7(NF)3]
_chemical_formula_sum '[H40 C56 N24 F24]'
_cell_volume [1496.2617]
_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 0.0360 0.3353 0.5945 1.0
H H1 8 0.1530 0.0171 0.2872 1.0
H H2 8 0.1750 0.3423 0.7103 1.0
H H3 8 0.2054 0.2942 0.5892 1.0
H H4 4 0.0000 0.2284 0.2500 1.0
H H5 4 0.0000 0.4885 0.7500 1.0
C C6 8 0.0758 0.4065 0.3479 1.0
C C7 8 0.1160 0.1261 0.9436 1.0
C C8 8 0.1508 0.3412 0.6204 1.0
C C9 8 0.1973 0.0441 0.9594 1.0
C C10 8 0.2028 0.0180 0.3708 1.0
C C11 8 0.2054 0.4201 0.5702 1.0
C C12 4 0.0000 0.2874 0.2500 1.0
C C13 4 0.0000 0.4526 0.2500 1.0
N N14 8 0.0769 0.3238 0.3508 1.0
N N15 8 0.1613 0.4475 0.4512 1.0
N N16 8 0.2200 0.4755 0.9323 1.0
F F17 8 0.0325 0.1188 0.6160 1.0
F F18 8 0.1079 0.1632 0.0497 1.0
F F19 8 0.1885 0.1782 0.8764 1.0
]
|
[0.366,0.778,0.533,0.262,0.496,0.442,0.417,0.265,0.765,0.366,0.5,0.267,0.547,0.725,0.208,0.727,0.869,0.57,0.557,0.868,1.0,0.843,0.839,0.656,0.601,0.601,0.579,0.554,0.53,0.53,0.529,0.493,0.459,0.455,0.448,0.437,0.432,0.425,0.425,0.385]
|
COD
|
2209196
|
C14H8ClCuN4
|
data_[Cu2H16C28N8Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [3.7354]
_cell_length_b [12.0990]
_cell_length_c [13.1290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CuH8C14N4Cl]
_chemical_formula_sum '[Cu2 H16 C28 N8 Cl2]'
_cell_volume [593.2001]
_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 0.5000 0.0003 0.2500 1.0
H H1 4 0.0858 0.2212 0.5588 1.0
H H2 4 0.1628 0.3924 0.4834 1.0
H H3 4 0.2324 0.0644 0.4718 1.0
H H4 4 0.3749 0.3095 0.8283 1.0
C C5 4 0.1751 0.2265 0.4934 1.0
C C6 4 0.2205 0.3280 0.4488 1.0
C C7 4 0.2635 0.1325 0.4402 1.0
C C8 4 0.3555 0.3327 0.3503 1.0
C C9 4 0.4242 0.3770 0.7978 1.0
C C10 4 0.4263 0.4367 0.2985 1.0
C C11 4 0.4334 0.2332 0.3019 1.0
N N12 4 0.3478 0.4679 0.8468 1.0
N N13 4 0.3906 0.1334 0.3464 1.0
Cl Cl14 2 0.0000 0.1108 0.7500 1.0
]
|
[0.308,0.568,0.265,0.289,0.222,0.518,0.451,0.637,0.15,0.313,0.302,0.777,0.466,0.592,0.473,0.532,0.392,0.322,0.567,0.495,1.0,0.533,0.402,0.377,0.276,0.256,0.212,0.209,0.203,0.173,0.166,0.163,0.146,0.138,0.132,0.126,0.118,0.118,0.11,0.11]
|
COD
|
2016646
|
C16H18N4O4
|
data_[H36C32N8O8]
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 [10.7759]
_cell_length_b [7.5608]
_cell_length_c [10.3254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8(NO)2]
_chemical_formula_sum '[H36 C32 N8 O8]'
_cell_volume [818.1695]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0337 0.5129 0.2876 1.0
H H1 4 0.1060 0.6333 0.0479 1.0
H H2 4 0.1220 0.5413 0.9167 1.0
H H3 4 0.1466 0.0659 0.5502 1.0
H H4 4 0.1627 0.0926 0.1752 1.0
H H5 4 0.3294 0.7310 0.8822 1.0
H H6 4 0.3537 0.5050 0.2200 1.0
H H7 4 0.4409 0.1305 0.2691 1.0
H H8 4 0.4550 0.2300 0.9814 1.0
C C9 4 0.0205 0.5074 0.3734 1.0
C C10 4 0.0976 0.0555 0.1045 1.0
C C11 4 0.1181 0.0480 0.9767 1.0
C C12 4 0.1542 0.5478 0.0115 1.0
C C13 4 0.2464 0.0995 0.9508 1.0
C C14 4 0.2906 0.6015 0.0416 1.0
C C15 4 0.3593 0.6906 0.9690 1.0
C C16 4 0.4869 0.6354 0.1611 1.0
N N17 4 0.3728 0.5669 0.1616 1.0
N N18 4 0.4797 0.7110 0.0447 1.0
O O19 4 0.2571 0.0988 0.8328 1.0
O O20 4 0.3340 0.1422 0.0488 1.0
]
|
[0.271,0.188,0.199,0.236,0.271,0.712,0.196,0.355,0.331,0.588,0.323,0.441,0.583,0.681,0.348,0.426,0.591,0.441,0.558,0.473,1.0,0.745,0.483,0.393,0.383,0.372,0.256,0.256,0.209,0.168,0.165,0.162,0.154,0.152,0.15,0.143,0.138,0.131,0.108,0.107]
|
COD
|
2202758
|
C8H14N4NiO4
|
data_[Ni4H56C32N16O16]
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 [Ibam]
_cell_length_a [10.4233]
_cell_length_b [16.5752]
_cell_length_c [6.4744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [NiH14C8(NO)4]
_chemical_formula_sum '[Ni4 H56 C32 N16 O16]'
_cell_volume [1118.5710]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
H H1 16 0.1165 0.3681 0.3789 1.0
H H2 16 0.1902 0.2471 0.1211 1.0
H H3 8 0.0614 0.2595 0.0000 1.0
H H4 8 0.0895 0.4482 0.5000 1.0
H H5 8 0.1691 0.1225 0.5000 0.5
H H6 8 0.1915 0.1049 0.5000 0.5
C C7 8 0.1210 0.1438 0.0000 1.0
C C8 8 0.1376 0.3988 0.5000 1.0
C C9 8 0.1426 0.2321 0.0000 1.0
C C10 8 0.2227 0.0826 0.0000 1.0
N N11 8 0.0078 0.1120 0.0000 1.0
N N12 8 0.1779 0.0100 0.0000 1.0
O O13 8 0.0957 0.1600 0.5000 1.0
O O14 8 0.2407 0.4466 0.0000 1.0
]
|
[0.223,0.454,0.179,0.215,0.329,0.511,0.361,0.437,0.699,0.567,0.864,0.405,0.608,0.702,0.49,0.511,0.984,0.757,0.83,0.346,1.0,0.246,0.196,0.162,0.155,0.151,0.117,0.098,0.08,0.075,0.072,0.062,0.056,0.056,0.048,0.048,0.045,0.044,0.043,0.043]
|
COD
|
2204793
|
C10H8Br2Fe
|
data_[Fe2H16C20Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.2289]
_cell_length_b [10.0240]
_cell_length_c [7.8351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [FeH8(C5Br)2]
_chemical_formula_sum '[Fe2 H16 C20 Br4]'
_cell_volume [484.4663]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.3619 0.7016 0.7228 1.0
H H1 2 0.0128 0.3415 0.2712 1.0
H H2 2 0.0997 0.6190 0.4326 1.0
H H3 2 0.2498 0.1640 0.3933 1.0
H H4 2 0.3262 0.9710 0.6796 1.0
H H5 2 0.3566 0.3827 0.1125 1.0
H H6 2 0.3910 0.9787 0.2182 1.0
H H7 2 0.4368 0.7541 0.3964 1.0
H H8 2 0.4954 0.1978 0.9324 1.0
C C9 2 0.1292 0.8295 0.7888 1.0
C C10 2 0.1934 0.7361 0.9230 1.0
C C11 2 0.2400 0.6080 0.4960 1.0
C C12 2 0.3011 0.5130 0.6298 1.0
C C13 2 0.3196 0.9018 0.7615 1.0
C C14 2 0.3951 0.1328 0.4053 1.0
C C15 2 0.4210 0.7484 0.9798 1.0
C C16 2 0.4290 0.6830 0.4755 1.0
C C17 2 0.4729 0.0286 0.3077 1.0
C C18 2 0.4979 0.8521 0.8785 1.0
Br Br19 2 0.0095 0.6187 0.0219 1.0
Br Br20 2 0.1200 0.3808 0.6980 1.0
]
|
[0.187,0.335,0.453,0.299,0.7,0.397,0.588,0.338,0.652,0.61,0.345,0.296,0.323,0.844,0.323,0.378,0.523,0.672,0.868,0.52,1.0,0.845,0.756,0.724,0.709,0.662,0.618,0.609,0.606,0.582,0.578,0.564,0.536,0.536,0.535,0.53,0.525,0.507,0.498,0.468]
|
COD
|
2209245
|
C14H14S
|
data_[H56C56S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.9913]
_cell_length_b [11.3985]
_cell_length_c [7.2081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H14C14S]
_chemical_formula_sum '[H56 C56 S4]'
_cell_volume [1149.5466]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0289 0.4183 0.9060 1.0
H H1 8 0.0523 0.1457 0.4630 1.0
H H2 8 0.0723 0.2490 0.5960 1.0
H H3 8 0.1261 0.1114 0.1270 1.0
H H4 8 0.1640 0.4834 0.5320 1.0
H H5 8 0.2226 0.0880 0.7090 1.0
H H6 8 0.2436 0.2873 0.7560 1.0
C C7 8 0.0232 0.1928 0.5612 1.0
C C8 8 0.0639 0.2552 0.0101 1.0
C C9 8 0.0768 0.3746 0.9805 1.0
C C10 8 0.1335 0.1946 0.1103 1.0
C C11 8 0.1557 0.4330 0.0525 1.0
C C12 8 0.2119 0.2527 0.1830 1.0
C C13 8 0.2232 0.3721 0.1551 1.0
S S14 4 0.0000 0.0921 0.7500 1.0
]
|
[0.196,0.173,0.431,0.297,0.425,0.356,0.582,0.597,0.186,0.532,0.214,0.397,0.484,0.562,0.714,0.274,0.613,0.503,0.232,0.303,1.0,0.819,0.748,0.725,0.64,0.584,0.518,0.488,0.468,0.41,0.383,0.333,0.315,0.295,0.29,0.27,0.243,0.23,0.225,0.213]
|
COD
|
2208871
|
C20H10N4O2
|
data_[H40C80N16O8]
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 [22.0230]
_cell_length_b [9.5700]
_cell_length_c [8.3390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5C10N2O]
_chemical_formula_sum '[H40 C80 N16 O8]'
_cell_volume [1668.6424]
_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 0.0625 0.1819 0.4386 1.0
H H1 8 0.0810 0.3928 0.5364 1.0
H H2 8 0.0961 0.4591 0.9780 1.0
H H3 8 0.2185 0.2633 0.3032 1.0
H H4 8 0.2370 0.0292 0.2861 1.0
C C5 8 0.0245 0.4441 0.3056 1.0
C C6 8 0.0663 0.0907 0.9349 1.0
C C7 8 0.0854 0.4454 0.4412 1.0
C C8 8 0.0977 0.1512 0.4092 1.0
C C9 8 0.1086 0.0100 0.3974 1.0
C C10 8 0.1397 0.2463 0.3767 1.0
C C11 8 0.1613 0.0379 0.8524 1.0
C C12 8 0.1722 0.1846 0.8420 1.0
C C13 8 0.1912 0.1989 0.3283 1.0
C C14 8 0.2022 0.0592 0.3172 1.0
N N15 8 0.0332 0.1711 0.9646 1.0
N N16 8 0.1813 0.3013 0.8318 1.0
O O17 8 0.1363 0.3864 0.3898 1.0
]
|
[0.752,0.509,0.75,0.545,0.335,0.381,0.318,0.605,0.638,0.624,0.551,0.917,0.893,0.432,0.871,0.409,0.794,0.187,0.523,0.8,1.0,0.942,0.612,0.555,0.549,0.381,0.372,0.356,0.353,0.34,0.294,0.281,0.276,0.246,0.24,0.238,0.231,0.23,0.222,0.218]
|
COD
|
2211915
|
C12H9ClN2O4Zn
|
data_[Zn4H36C48N8Cl4O16]
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 [13.0493]
_cell_length_b [7.7050]
_cell_length_c [12.9115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH9C12N2ClO4]
_chemical_formula_sum '[Zn4 H36 C48 N8 Cl4 O16]'
_cell_volume [1289.9957]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0470 0.4351 0.8172 0.5
H H1 8 0.0699 0.1079 0.4372 1.0
H H2 8 0.1183 0.4500 0.8907 0.5
H H3 8 0.1551 0.3674 0.0592 1.0
H H4 8 0.1858 0.0591 0.8525 1.0
H H5 8 0.2238 0.3900 0.3056 1.0
C C6 8 0.0942 0.2417 0.6318 1.0
C C7 8 0.1349 0.0754 0.4726 1.0
C C8 8 0.1626 0.1260 0.5757 1.0
C C9 8 0.2029 0.4328 0.0248 1.0
C C10 8 0.2034 0.0228 0.9225 1.0
C C11 8 0.2430 0.4240 0.3758 1.0
N N12 8 0.1779 0.4814 0.9241 1.0
Cl Cl13 4 0.0000 0.3100 0.2500 1.0
O O14 8 0.0120 0.2917 0.5829 1.0
O O15 8 0.1264 0.2806 0.7247 1.0
]
|
[0.345,0.862,0.548,0.3,0.53,0.983,0.84,0.536,0.329,0.347,0.152,0.305,0.162,0.683,0.989,0.566,0.745,0.449,0.599,0.329,1.0,0.864,0.772,0.583,0.487,0.437,0.406,0.383,0.369,0.35,0.315,0.312,0.289,0.282,0.279,0.263,0.207,0.205,0.202,0.193]
|
COD
|
2206111
|
C16H18N4S2
|
data_[H36C32S4N8]
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 [10.4499]
_cell_length_b [6.0036]
_cell_length_c [13.6880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8SN2]
_chemical_formula_sum '[H36 C32 S4 N8]'
_cell_volume [833.2541]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0219 0.5117 0.2180 1.0
H H1 4 0.0326 0.1801 0.4386 1.0
H H2 4 0.1270 0.6231 0.5076 1.0
H H3 4 0.2320 0.5485 0.3142 1.0
H H4 4 0.2846 0.2405 0.6085 1.0
H H5 4 0.3630 0.5462 0.5285 1.0
H H6 4 0.3924 0.2067 0.2073 1.0
H H7 4 0.4576 0.6410 0.8615 1.0
H H8 4 0.4625 0.6033 0.6311 1.0
C C9 4 0.0523 0.6919 0.1022 1.0
C C10 4 0.0841 0.5928 0.1944 1.0
C C11 4 0.1470 0.6912 0.5705 1.0
C C12 4 0.2103 0.6163 0.2513 1.0
C C13 4 0.2722 0.6746 0.6320 1.0
C C14 4 0.3728 0.2007 0.1343 1.0
C C15 4 0.3766 0.5402 0.6011 1.0
C C16 4 0.4430 0.0697 0.5096 1.0
S S17 4 0.3032 0.0977 0.4220 1.0
N N18 4 0.3045 0.7306 0.2221 1.0
N N19 4 0.4664 0.1611 0.5992 1.0
]
|
[0.312,0.256,0.221,0.279,0.613,0.345,0.319,0.386,0.527,0.453,0.762,0.527,0.342,0.569,0.164,0.402,0.593,0.358,0.503,0.196,1.0,0.704,0.507,0.478,0.477,0.393,0.392,0.371,0.36,0.346,0.322,0.309,0.274,0.273,0.269,0.247,0.241,0.239,0.227,0.227]
|
COD
|
2207568
|
C4H9Br2HgS
|
data_[Hg8H72C32S8Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0190]
_cell_length_b [12.9520]
_cell_length_c [14.7980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgH9C4SBr2]
_chemical_formula_sum '[Hg8 H72 C32 S8 Br16]'
_cell_volume [1840.6289]
_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
[
Hg Hg0 8 0.1562 0.3239 0.8764 1.0
H H1 8 0.0409 0.0421 0.6778 1.0
H H2 8 0.0689 0.1143 0.3479 1.0
H H3 8 0.0702 0.1729 0.1991 1.0
H H4 8 0.0745 0.4446 0.3520 1.0
H H5 8 0.1084 0.3287 0.3798 1.0
H H6 8 0.1660 0.1310 0.5535 1.0
H H7 8 0.1707 0.3812 0.3054 1.0
H H8 8 0.1788 0.0085 0.2409 1.0
H H9 8 0.2377 0.4299 0.4943 1.0
C C10 8 0.0175 0.1110 0.2027 1.0
C C11 8 0.0987 0.0193 0.1866 1.0
C C12 8 0.1446 0.3918 0.3623 1.0
C C13 8 0.2353 0.0766 0.5633 1.0
S S14 8 0.1554 0.0425 0.0827 1.0
Br Br15 8 0.1041 0.3365 0.6560 1.0
Br Br16 8 0.2216 0.3523 0.1005 1.0
]
|
[0.279,0.383,0.639,0.508,0.79,0.818,0.636,0.777,0.738,0.443,0.445,0.761,0.672,0.956,0.593,0.671,0.366,0.717,0.661,0.657,1.0,0.798,0.751,0.677,0.648,0.584,0.568,0.512,0.51,0.51,0.503,0.479,0.389,0.38,0.359,0.349,0.344,0.324,0.321,0.31]
|
COD
|
2223224
|
C3H2Cl3N3
|
data_[H8C12N12Cl12]
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 [5.5388]
_cell_length_b [6.6127]
_cell_length_c [18.8056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C3(NCl)3]
_chemical_formula_sum '[H8 C12 N12 Cl12]'
_cell_volume [673.8872]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1875 0.2311 0.5305 1.0
H H1 4 0.3337 0.0445 0.5614 1.0
C C2 4 0.3024 0.5985 0.5656 1.0
C C3 4 0.3134 0.6877 0.8442 1.0
C C4 4 0.4773 0.2075 0.1018 1.0
N N5 4 0.1652 0.7130 0.5332 1.0
N N6 4 0.3151 0.1767 0.5600 1.0
N N7 4 0.4779 0.0109 0.1065 1.0
Cl Cl8 4 0.0567 0.6529 0.3188 1.0
Cl Cl9 4 0.2192 0.0392 0.3802 1.0
Cl Cl10 4 0.4342 0.6299 0.7663 1.0
]
|
[0.337,0.35,0.36,0.31,0.406,0.723,0.412,0.46,0.508,0.388,0.251,0.415,0.391,0.534,0.51,0.183,0.601,0.262,0.345,0.86,1.0,0.574,0.429,0.323,0.306,0.249,0.209,0.2,0.196,0.191,0.19,0.17,0.17,0.155,0.155,0.153,0.15,0.147,0.137,0.12]
|
COD
|
2235961
|
C10H12N6O2
|
data_[H24C20N12O4]
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 [3.7090]
_cell_length_b [15.6800]
_cell_length_c [9.6931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5N3O]
_chemical_formula_sum '[H24 C20 N12 O4]'
_cell_volume [550.5570]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0500 0.5660 0.4980 1.0
H H1 4 0.0805 0.1249 0.8215 1.0
H H2 4 0.2200 0.5890 0.4100 1.0
H H3 4 0.3765 0.6136 0.1407 1.0
H H4 4 0.4005 0.5159 0.7545 1.0
H H5 4 0.4496 0.7463 0.0195 1.0
C C6 4 0.0130 0.6688 0.7441 1.0
C C7 4 0.3008 0.7344 0.9290 1.0
C C8 4 0.3696 0.5760 0.9383 1.0
C C9 4 0.4270 0.5674 0.0842 1.0
C C10 4 0.4415 0.5091 0.8540 1.0
N N11 4 0.0545 0.2499 0.7778 1.0
N N12 4 0.1322 0.7077 0.3416 1.0
N N13 4 0.2360 0.6552 0.8739 1.0
O O14 4 0.2399 0.5457 0.4689 1.0
]
|
[0.278,0.32,0.28,0.376,0.306,0.163,0.422,0.647,0.57,0.79,0.584,0.554,0.42,0.927,0.633,0.664,0.801,0.301,0.874,0.594,1.0,0.32,0.248,0.213,0.164,0.142,0.132,0.121,0.098,0.073,0.072,0.07,0.066,0.064,0.059,0.058,0.058,0.057,0.057,0.057]
|
COD
|
4111153
|
C6H4N3Se4
|
data_[H16C24Se16N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.1990]
_cell_length_b [12.1810]
_cell_length_c [18.6370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H4C6Se4N3]
_chemical_formula_sum '[H16 C24 Se16 N12]'
_cell_volume [953.2456]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0230 0.6700 0.2887 1.0
H H1 4 0.0298 0.2246 0.5853 0.5
H H2 4 0.0402 0.7465 0.0750 0.5
H H3 4 0.1356 0.2016 0.5453 0.5
H H4 4 0.1390 0.2622 0.6201 0.5
H H5 4 0.1460 0.7234 0.1149 0.5
H H6 4 0.1494 0.7840 0.0401 0.5
C C7 4 0.0113 0.0993 0.1894 1.0
C C8 4 0.0136 0.4737 0.4155 1.0
Se Se9 4 0.0498 0.6421 0.6914 1.0
C C10 4 0.0841 0.5788 0.3804 1.0
Se Se11 4 0.1587 0.9637 0.8177 1.0
Se Se12 4 0.1862 0.3162 0.9361 1.0
Se Se13 4 0.1890 0.4497 0.0247 1.0
C C14 4 0.1894 0.0165 0.2248 1.0
C C15 4 0.2311 0.0900 0.6920 1.0
C C16 4 0.2384 0.7845 0.0877 1.0
N N17 4 0.0670 0.1694 0.7238 1.0
N N18 4 0.1363 0.4459 0.4772 1.0
N N19 4 0.1615 0.8926 0.1226 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
|
2017743
|
C4H11IN2O2
|
data_[H44C16I4N8O8]
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/c]
_cell_length_a [5.7129]
_cell_length_b [12.4269]
_cell_length_c [12.1950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C4I(NO)2]
_chemical_formula_sum '[H44 C16 I4 N8 O8]'
_cell_volume [818.3226]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0169 0.0125 0.1726 1.0
H H1 4 0.0180 0.5490 0.1520 1.0
H H2 4 0.1080 0.1490 0.3630 1.0
H H3 4 0.1134 0.7358 0.3349 1.0
H H4 4 0.1250 0.6609 0.5100 1.0
H H5 4 0.2035 0.1121 0.1882 1.0
H H6 4 0.2390 0.0490 0.3670 1.0
H H7 4 0.2840 0.5770 0.5020 1.0
H H8 4 0.3021 0.6435 0.3251 1.0
H H9 4 0.4423 0.7169 0.0166 1.0
H H10 4 0.4746 0.7119 0.6300 1.0
C C11 4 0.0542 0.0862 0.2044 1.0
C C12 4 0.1628 0.6599 0.3539 1.0
C C13 4 0.2978 0.1615 0.9623 1.0
C C14 4 0.4630 0.7087 0.5473 1.0
I I15 4 0.3760 0.0795 0.6493 1.0
N N16 4 0.1022 0.0841 0.3313 1.0
N N17 4 0.2427 0.6438 0.4823 1.0
O O18 4 0.1021 0.2132 0.9120 1.0
O O19 4 0.3090 0.0766 0.0178 1.0
]
|
[0.303,0.26,0.438,0.448,0.525,0.485,0.426,0.412,0.3,0.61,0.537,0.481,0.377,0.413,0.242,0.65,0.394,0.558,0.692,0.58,1.0,0.762,0.76,0.727,0.713,0.687,0.684,0.678,0.652,0.647,0.644,0.641,0.637,0.572,0.571,0.55,0.543,0.53,0.511,0.505]
|
COD
|
2104890
|
C6H24CuN6O4S
|
data_[Cu2H48C12S2N12O7.9999]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.9664]
_cell_length_b [8.9664]
_cell_length_c [9.5996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Cu2H48C12S2N12O7.9999]
_chemical_formula_sum '[Cu2 H48 C12 S2 N12 O7.9999]'
_cell_volume [668.3747]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.3333 0.6667 0.7500 1.0
H H1 12 0.0391 0.1976 0.8599 1.0
H H2 12 0.0450 0.4340 0.8660 1.0
H H3 12 0.0537 0.2951 0.6310 1.0
H H4 12 0.1650 0.4690 0.9580 1.0
C C5 12 0.1438 0.2983 0.8285 1.0
S S6 2 0.3333 0.6667 0.2500 1.0
N N7 12 0.1446 0.4561 0.8727 1.0
O O8 12 0.2084 0.5645 0.3532 0.3333
O O9 12 0.2217 0.5062 0.1814 0.3333
]
|
[0.205,0.495,0.302,0.254,0.22,0.577,0.474,0.127,0.474,0.683,0.812,0.447,0.623,0.623,0.601,0.354,0.726,0.464,0.766,0.398,1.0,0.652,0.652,0.376,0.369,0.261,0.26,0.259,0.252,0.247,0.238,0.231,0.217,0.21,0.205,0.201,0.195,0.187,0.186,0.173]
|
COD
|
2210514
|
C4H2BrIN2
|
data_[H8C16I4Br4N8]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1410]
_cell_length_b [6.7890]
_cell_length_c [16.0710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H2C4IBrN2]
_chemical_formula_sum '[H8 C16 I4 Br4 N8]'
_cell_volume [670.0201]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0882 0.7500 0.3746 1.0
H H1 4 0.1342 0.7500 0.9910 1.0
C C2 4 0.0170 0.2500 0.0054 1.0
C C3 4 0.1175 0.2500 0.9269 1.0
C C4 4 0.1563 0.7500 0.5649 1.0
C C5 4 0.1601 0.7500 0.4255 1.0
I I6 4 0.0316 0.2500 0.3261 1.0
Br Br7 4 0.0534 0.7500 0.1699 1.0
N N8 4 0.0463 0.7500 0.4944 1.0
N N9 4 0.1335 0.2500 0.0733 1.0
]
|
[0.291,0.323,0.329,0.371,0.249,0.499,0.439,0.478,0.6,0.501,0.586,0.538,0.679,0.78,0.49,0.55,0.588,0.551,0.329,0.576,1.0,0.449,0.417,0.374,0.371,0.288,0.275,0.227,0.223,0.19,0.176,0.16,0.15,0.139,0.139,0.123,0.12,0.098,0.096,0.093]
|
COD
|
2016607
|
C2H7BrN4S
|
data_[H14C4S2Br2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9661]
_cell_length_b [7.4841]
_cell_length_c [9.5739]
_cell_angle_alpha [94.2200]
_cell_angle_beta [90.0910]
_cell_angle_gamma [104.0120]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C2SBrN4]
_chemical_formula_sum '[H14 C4 S2 Br2 N8]'
_cell_volume [344.2381]
_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 0.0670 0.5420 0.3660 1.0
H H1 2 0.2180 0.9510 0.8820 1.0
H H2 2 0.2230 0.7640 0.9200 1.0
H H3 2 0.2440 0.5540 0.2300 1.0
H H4 2 0.3570 0.0330 0.3680 1.0
H H5 2 0.4510 0.0920 0.7110 1.0
H H6 2 0.4550 0.6030 0.8040 1.0
C C7 2 0.2765 0.3567 0.3381 1.0
C C8 2 0.4527 0.8537 0.7700 1.0
S S9 2 0.1687 0.2543 0.4849 1.0
Br Br10 2 0.2114 0.3002 0.8956 1.0
N N11 2 0.1940 0.5028 0.3028 1.0
N N12 2 0.2754 0.8622 0.8696 1.0
N N13 2 0.4595 0.3053 0.2455 1.0
N N14 2 0.4618 0.0105 0.3068 1.0
]
|
[0.295,0.273,0.401,0.357,0.305,0.299,0.371,0.529,0.403,0.495,0.525,0.39,0.273,0.239,0.586,0.547,0.216,0.588,0.561,0.356,1.0,0.507,0.397,0.378,0.338,0.318,0.297,0.273,0.24,0.23,0.228,0.223,0.219,0.191,0.191,0.183,0.183,0.178,0.172,0.169]
|
COD
|
2104881
|
C6H24N6O4SZn
|
data_[Zn2H48C12S2N12O7.9999]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.9649]
_cell_length_b [8.9649]
_cell_length_c [9.5685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Zn2H48C12S2N12O7.9999]
_chemical_formula_sum '[Zn2 H48 C12 S2 N12 O7.9999]'
_cell_volume [665.9864]
_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
[
Zn Zn0 2 0.3333 0.6667 0.7500 1.0
H H1 12 0.0355 0.1918 0.8613 1.0
H H2 12 0.0440 0.4370 0.8640 1.0
H H3 12 0.0498 0.2916 0.6296 1.0
H H4 12 0.1670 0.4720 0.9620 1.0
C C5 12 0.1422 0.2949 0.8293 1.0
S S6 2 0.3333 0.6667 0.2500 1.0
N N7 12 0.1425 0.4519 0.8750 1.0
O O8 12 0.2062 0.5636 0.3517 0.3333
O O9 12 0.2227 0.5076 0.1777 0.3333
]
|
[0.206,0.496,0.303,0.22,0.254,0.578,0.476,0.685,0.624,0.812,0.476,0.127,0.624,0.726,0.447,0.601,0.354,0.768,0.832,0.808,1.0,0.692,0.655,0.355,0.347,0.286,0.256,0.252,0.25,0.248,0.248,0.23,0.222,0.219,0.217,0.216,0.204,0.204,0.2,0.185]
|
COD
|
2217313
|
C14H6Br4CuO4
|
data_[Cu4H24C56Br16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.2625]
_cell_length_b [12.8216]
_cell_length_c [15.2290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH6C14(BrO)4]
_chemical_formula_sum '[Cu4 H24 C56 Br16 O16]'
_cell_volume [1613.3370]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.5000 1.0
H H1 8 0.0418 0.6884 0.4302 1.0
H H2 8 0.1302 0.0738 0.7969 1.0
H H3 8 0.1983 0.2133 0.9956 1.0
C C4 8 0.0094 0.6223 0.4122 1.0
C C5 8 0.0614 0.0348 0.8324 1.0
C C6 8 0.0877 0.5730 0.6451 1.0
C C7 8 0.1097 0.5627 0.3628 1.0
C C8 8 0.1438 0.0839 0.0638 1.0
C C9 8 0.1976 0.5163 0.5916 1.0
C C10 8 0.2415 0.1486 0.0101 1.0
Br Br11 8 0.1547 0.7030 0.6901 1.0
Br Br12 8 0.1783 0.1118 0.3342 1.0
O O13 8 0.1212 0.6291 0.9798 1.0
O O14 8 0.1649 0.0574 0.5713 1.0
]
|
[0.276,0.393,0.474,0.756,0.456,0.334,0.326,0.544,0.201,0.296,0.34,0.393,0.641,0.543,0.454,0.316,0.357,0.821,0.577,0.565,1.0,0.98,0.696,0.528,0.517,0.443,0.415,0.399,0.389,0.382,0.378,0.351,0.349,0.332,0.317,0.311,0.31,0.236,0.229,0.22]
|
COD
|
2109041
|
C2H8NO5P
|
data_[P4H32C8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6570]
_cell_length_b [8.4972]
_cell_length_c [9.1302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH8C2NO5]
_chemical_formula_sum '[P4 H32 C8 N4 O20]'
_cell_volume [506.9688]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2278 0.1924 0.4700 1.0
H H1 4 0.0195 0.0563 0.5187 0.5
H H2 4 0.0655 0.6887 0.3022 1.0
H H3 4 0.1525 0.0171 0.1413 1.0
H H4 4 0.2369 0.7339 0.9231 1.0
H H5 4 0.2508 0.1973 0.3672 1.0
H H6 4 0.2980 0.5024 0.3815 1.0
H H7 4 0.3249 0.5406 0.2313 1.0
H H8 4 0.4163 0.0131 0.4967 0.5
H H9 4 0.4680 0.6011 0.3593 1.0
C C10 4 0.2090 0.7177 0.3251 1.0
C C11 4 0.2550 0.6705 0.7128 1.0
N N12 4 0.3380 0.5764 0.3242 1.0
O O13 4 0.0160 0.1349 0.4662 1.0
O O14 4 0.1150 0.5522 0.6924 1.0
O O15 4 0.2640 0.1453 0.0380 1.0
O O16 4 0.3780 0.0733 0.5557 1.0
O O17 4 0.3980 0.6799 0.6475 1.0
]
|
[0.324,0.476,0.623,0.625,0.408,0.468,0.288,0.504,0.973,0.767,0.303,0.934,0.589,0.83,0.232,0.921,0.756,0.625,0.966,0.569,1.0,0.589,0.483,0.402,0.398,0.264,0.26,0.252,0.199,0.198,0.19,0.182,0.182,0.177,0.138,0.136,0.131,0.105,0.098,0.097]
|
COD
|
2212018
|
C8H8Br2
|
data_[H16C16Br4]
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 [8.7424]
_cell_length_b [4.6275]
_cell_length_c [10.8189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C4Br]
_chemical_formula_sum '[H16 C16 Br4]'
_cell_volume [432.4315]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1613 0.1558 0.4798 1.0
H H1 4 0.2607 0.5760 0.3795 1.0
H H2 4 0.2627 0.0115 0.5959 1.0
H H3 4 0.4743 0.6846 0.8325 1.0
C C4 4 0.2306 0.1951 0.5570 1.0
C C5 4 0.3568 0.5451 0.4280 1.0
C C6 4 0.3699 0.1456 0.0280 1.0
C C7 4 0.4845 0.6886 0.4000 1.0
Br Br8 4 0.1205 0.0797 0.1697 1.0
]
|
[0.283,0.473,0.696,0.473,0.462,0.384,0.928,0.232,0.317,0.592,0.432,0.613,0.782,0.462,0.157,0.55,0.26,0.265,0.242,0.605,1.0,0.787,0.684,0.663,0.618,0.549,0.515,0.47,0.446,0.435,0.417,0.402,0.392,0.354,0.34,0.302,0.289,0.283,0.271,0.262]
|
COD
|
2105804
|
RbS2Y
|
data_[Rb3Y3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0444]
_cell_length_b [4.0444]
_cell_length_c [22.8267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbYS2]
_chemical_formula_sum '[Rb3 Y3 S6]'
_cell_volume [323.3568]
_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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1.0
Y Y1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2309 1.0
]
|
[0.751,0.792,0.748,0.931,0.831,0.358,0.698,0.887,0.97,0.516,0.582,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.781,0.625,0.423,0.356,0.238,0.037,0.01,0.008,0.003,0.001,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2105111
|
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_12_12_1]
_cell_length_a [5.4890]
_cell_length_b [8.3390]
_cell_length_c [8.6320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO3]
_chemical_formula_sum '[H28 C12 N4 O12]'
_cell_volume [395.1106]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0242 0.0092 0.0357 1.0
H H1 4 0.0629 0.1704 0.7943 1.0
H H2 4 0.1646 0.0303 0.2881 1.0
H H3 4 0.2013 0.7311 0.9849 1.0
H H4 4 0.2014 0.0422 0.5477 1.0
H H5 4 0.2386 0.2070 0.9152 1.0
H H6 4 0.2464 0.2933 0.7690 1.0
C C7 4 0.1138 0.9253 0.2486 1.0
C C8 4 0.1338 0.9284 0.0767 1.0
C C9 4 0.1477 0.3952 0.1987 1.0
N N10 4 0.2162 0.1990 0.8133 1.0
O O11 4 0.0755 0.7770 0.0106 1.0
O O12 4 0.1808 0.2734 0.1184 1.0
O O13 4 0.1958 0.5127 0.7495 1.0
]
|
[0.366,0.381,0.362,0.331,0.4,0.4,0.481,0.292,0.213,0.428,0.452,0.315,0.315,0.452,0.767,0.771,0.449,0.613,0.449,0.613,1.0,0.544,0.496,0.42,0.291,0.287,0.182,0.177,0.175,0.166,0.159,0.153,0.153,0.15,0.13,0.127,0.121,0.117,0.116,0.116]
|
COD
|
2201542
|
C10H7NO3
|
data_[H28C40N4O12]
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 [3.8640]
_cell_length_b [10.6910]
_cell_length_c [20.6206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C10NO3]
_chemical_formula_sum '[H28 C40 N4 O12]'
_cell_volume [844.0581]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0248 0.6401 0.0331 1.0
H H1 4 0.0719 0.6486 0.8003 1.0
H H2 4 0.0758 0.1769 0.8122 1.0
H H3 4 0.2991 0.6559 0.5446 1.0
H H4 4 0.3937 0.0229 0.1660 1.0
H H5 4 0.4720 0.0079 0.7214 1.0
H H6 4 0.4904 0.0680 0.3804 1.0
C C7 4 0.0297 0.6994 0.9990 1.0
C C8 4 0.0528 0.2212 0.7158 1.0
C C9 4 0.1276 0.6258 0.4407 1.0
C C10 4 0.1293 0.1819 0.5700 1.0
C C11 4 0.1373 0.2383 0.7825 1.0
C C12 4 0.1493 0.1905 0.1724 1.0
C C13 4 0.1789 0.6896 0.5053 1.0
C C14 4 0.3122 0.1542 0.3057 1.0
C C15 4 0.3273 0.0834 0.1957 1.0
C C16 4 0.4074 0.0655 0.2624 1.0
N N17 4 0.0609 0.2099 0.1033 1.0
O O18 4 0.2210 0.5228 0.4263 1.0
O O19 4 0.2925 0.0922 0.5941 1.0
O O20 4 0.3872 0.1401 0.3722 1.0
]
|
[0.279,0.318,0.327,0.294,0.274,0.184,0.19,0.355,0.492,0.343,0.258,0.604,0.133,0.6,0.623,0.448,0.263,0.563,0.502,0.451,1.0,0.569,0.539,0.485,0.37,0.326,0.315,0.278,0.276,0.255,0.245,0.241,0.206,0.188,0.186,0.186,0.178,0.168,0.164,0.156]
|
COD
|
2300718
|
C3H7NO2
|
data_[H28C12N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.7890]
_cell_length_b [5.9580]
_cell_length_c [12.2860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO2]
_chemical_formula_sum '[H28 C12 N4 O8]'
_cell_volume [423.7547]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0386 0.0961 0.1487 1.0
H H1 4 0.0809 0.3517 0.6049 1.0
H H2 4 0.1494 0.7067 0.1088 1.0
H H3 4 0.1595 0.0742 0.7395 1.0
H H4 4 0.1919 0.1926 0.5139 1.0
H H5 4 0.1991 0.1947 0.0673 1.0
H H6 4 0.2097 0.2683 0.1828 1.0
C C7 4 0.1005 0.4438 0.8590 1.0
C C8 4 0.1452 0.0304 0.6612 1.0
C C9 4 0.1967 0.2353 0.5909 1.0
N N10 4 0.1840 0.1497 0.1377 1.0
O O11 4 0.1255 0.2722 0.9161 1.0
O O12 4 0.2387 0.4440 0.3156 1.0
]
|
[0.231,0.323,0.382,0.343,0.604,0.371,0.364,0.34,0.34,0.512,0.512,0.507,0.507,0.188,0.414,0.296,0.625,0.417,0.417,0.353,1.0,0.879,0.577,0.525,0.327,0.303,0.296,0.193,0.193,0.181,0.18,0.176,0.174,0.139,0.124,0.123,0.112,0.102,0.101,0.089]
|
COD
|
2202700
|
C5BrMnO5
|
data_[Mn4C20Br4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [Pnma]
_cell_length_a [11.6252]
_cell_length_b [11.3317]
_cell_length_c [6.0403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnC5BrO5]
_chemical_formula_sum '[Mn4 C20 Br4 O20]'
_cell_volume [795.7085]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1203 0.7500 0.9479 1.0
C C1 8 0.0325 0.6299 0.8111 1.0
C C2 8 0.2175 0.6329 0.0684 1.0
C C3 4 0.0278 0.7500 0.1912 1.0
Br Br4 4 0.2485 0.7500 0.6122 1.0
O O5 8 0.0172 0.0547 0.2671 1.0
O O6 8 0.2236 0.0615 0.6351 1.0
O O7 4 0.0319 0.2500 0.6573 1.0
]
|
[0.535,0.433,0.351,0.682,0.368,0.578,0.531,0.952,0.236,0.903,0.732,0.516,0.69,0.94,0.998,0.48,0.69,0.927,0.842,0.78,1.0,0.779,0.728,0.674,0.671,0.608,0.576,0.479,0.388,0.376,0.361,0.329,0.27,0.265,0.259,0.225,0.224,0.223,0.222,0.214]
|
COD
|
2204582
|
H8N2S4W
|
data_[H32W4S16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6054]
_cell_length_b [6.9863]
_cell_length_c [12.2557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H8W(S2N)2]
_chemical_formula_sum '[H32 W4 S16 N8]'
_cell_volume [822.4335]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0982 0.1509 0.8459 1.0
H H1 8 0.1689 0.6497 0.5721 1.0
H H2 4 0.0157 0.7500 0.1127 1.0
H H3 4 0.0180 0.2500 0.7702 1.0
H H4 4 0.0872 0.7500 0.6463 1.0
H H5 4 0.2335 0.7500 0.6585 1.0
W W6 4 0.2473 0.2500 0.4284 1.0
S S7 8 0.1479 0.5036 0.3586 1.0
S S8 4 0.0283 0.7500 0.8888 1.0
S S9 4 0.2170 0.2500 0.6051 1.0
N N10 4 0.0463 0.2500 0.8368 1.0
N N11 4 0.1658 0.7500 0.6127 1.0
]
|
[0.622,0.283,0.8,0.45,0.788,0.905,0.758,0.546,0.582,0.953,0.829,0.509,0.609,0.647,0.616,0.352,0.543,0.887,0.827,0.576,1.0,0.671,0.547,0.508,0.471,0.467,0.456,0.452,0.437,0.433,0.432,0.431,0.404,0.402,0.398,0.397,0.394,0.369,0.363,0.361]
|
COD
|
2017123
|
C9H2OS8
|
data_[H16C72S64O8]
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 [Pbca]
_cell_length_a [7.3308]
_cell_length_b [12.7832]
_cell_length_c [28.0416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H2C9S8O]
_chemical_formula_sum '[H16 C72 S64 O8]'
_cell_volume [2627.8087]
_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 0.0840 0.6804 0.9978 1.0
H H1 8 0.1120 0.6516 0.5213 1.0
C C2 8 0.1606 0.7029 0.0232 1.0
C C3 8 0.1628 0.6313 0.2491 1.0
C C4 8 0.1733 0.6982 0.5348 1.0
C C5 8 0.1749 0.6557 0.2024 1.0
C C6 8 0.1812 0.5327 0.3276 1.0
C C7 8 0.2032 0.6338 0.3391 1.0
C C8 8 0.2437 0.2492 0.1244 1.0
C C9 8 0.2468 0.6474 0.1129 1.0
C C10 8 0.2481 0.0324 0.4181 1.0
S S11 8 0.1276 0.5020 0.2686 1.0
S S12 8 0.1713 0.5604 0.1573 1.0
S S13 8 0.1717 0.7269 0.2943 1.0
S S14 8 0.1847 0.7147 0.6819 1.0
S S15 8 0.1942 0.1528 0.5831 1.0
S S16 8 0.2016 0.0594 0.8724 1.0
S S17 8 0.2278 0.1017 0.0544 1.0
S S18 8 0.2473 0.1646 0.3979 1.0
O O19 8 0.2187 0.0082 0.4588 1.0
]
|
[0.388,0.505,0.283,0.399,0.444,0.341,0.802,0.38,0.402,0.281,0.696,0.313,0.739,0.158,0.355,0.52,0.318,0.786,0.641,0.58,1.0,0.79,0.736,0.645,0.619,0.599,0.598,0.519,0.492,0.492,0.473,0.471,0.439,0.431,0.415,0.398,0.398,0.373,0.369,0.313]
|
COD
|
2022836
|
C8H7N3O2
|
data_[H14C16N6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8029]
_cell_length_b [9.9199]
_cell_length_c [11.5709]
_cell_angle_alpha [66.8280]
_cell_angle_beta [82.1680]
_cell_angle_gamma [82.2450]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C8N3O2]
_chemical_formula_sum '[H14 C16 N6 O4]'
_cell_volume [395.9602]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.1585 0.1257 0.9623 1.0
H H1 2 0.1860 0.0780 0.4100 1.0
H H2 2 0.2170 0.3747 0.8984 1.0
H H3 2 0.2238 0.6225 0.4258 1.0
H H4 2 0.2892 0.4047 0.3888 1.0
H H5 2 0.3060 0.6196 0.6643 1.0
H H6 2 0.4006 0.9995 0.8321 1.0
C C7 2 0.2220 0.8997 0.3931 1.0
C C8 2 0.2828 0.1766 0.8830 1.0
C C9 2 0.3189 0.3245 0.8451 1.0
C C10 2 0.3511 0.6734 0.3471 1.0
C C11 2 0.3888 0.8227 0.3099 1.0
C C12 2 0.4270 0.1014 0.8061 1.0
C C13 2 0.4606 0.4361 0.3127 1.0
C C14 2 0.4970 0.5980 0.2705 1.0
N N15 2 0.2557 0.7251 0.8923 1.0
N N16 2 0.3359 0.4007 0.2126 1.0
N N17 2 0.4375 0.6651 0.8384 1.0
O O18 2 0.0326 0.8383 0.4908 1.0
O O19 2 0.2904 0.0379 0.3546 1.0
]
|
[0.263,0.639,0.267,0.404,0.249,0.44,0.394,0.186,0.269,0.462,0.167,0.569,0.309,0.37,0.481,0.441,0.422,0.319,0.527,0.281,1.0,0.917,0.85,0.755,0.702,0.645,0.598,0.58,0.549,0.536,0.525,0.514,0.503,0.481,0.477,0.474,0.447,0.417,0.409,0.402]
|
COD
|
2219483
|
C16H14I2N2
|
data_[H28C32I4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1820]
_cell_length_b [4.5978]
_cell_length_c [14.5664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8IN]
_chemical_formula_sum '[H28 C32 I4 N4]'
_cell_volume [813.4390]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0293 0.6290 0.0866 1.0
H H1 4 0.0723 0.7250 0.9956 1.0
H H2 4 0.1440 0.1770 0.6634 1.0
H H3 4 0.2813 0.5060 0.4838 1.0
H H4 4 0.3998 0.6130 0.2766 1.0
H H5 4 0.4465 0.7220 0.0004 1.0
H H6 4 0.4880 0.0070 0.6480 1.0
C C7 4 0.0502 0.5681 0.0262 1.0
C C8 4 0.1740 0.2370 0.6094 1.0
C C9 4 0.2622 0.0456 0.1218 1.0
C C10 4 0.2929 0.5875 0.7065 1.0
C C11 4 0.3201 0.5341 0.5460 1.0
C C12 4 0.3770 0.7077 0.2148 1.0
C C13 4 0.4042 0.7345 0.5544 1.0
C C14 4 0.4333 0.6352 0.1388 1.0
I I15 4 0.2199 0.0224 0.3288 1.0
N N16 4 0.1404 0.1403 0.5305 1.0
]
|
[0.241,0.681,0.457,0.687,0.435,0.349,0.349,0.992,0.494,0.735,0.412,0.612,0.779,0.42,0.225,0.519,0.949,0.751,0.573,0.467,1.0,0.967,0.651,0.641,0.64,0.635,0.599,0.592,0.57,0.527,0.502,0.488,0.475,0.472,0.471,0.469,0.462,0.438,0.436,0.427]
|
COD
|
2108983
|
C12H30CoIr2K3N6O30
|
data_[K9Co3H54Ir6C36N18O90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.2003]
_cell_length_b [10.2003]
_cell_length_c [29.4080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K3CoH18Ir2C12(NO5)6]
_chemical_formula_sum '[K9 Co3 H54 Ir6 C36 N18 O90]'
_cell_volume [2649.8544]
_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 6 0.0000 0.0000 0.3716 1.0
K K1 3 -0.0000 0.0000 0.5000 1.0
Co Co2 3 0.0000 0.0000 0.0000 1.0
H H3 18 0.0451 0.2479 0.9775 1.0
H H4 18 0.0552 0.1700 0.9361 1.0
H H5 18 0.0953 0.8674 0.0455 1.0
Ir Ir6 6 0.0000 0.0000 0.2533 1.0
C C7 18 0.0194 0.4974 0.9053 1.0
C C8 18 0.0438 0.6043 0.9461 1.0
N N9 18 0.0015 0.1590 0.9619 1.0
O O10 18 0.0040 0.2686 0.3676 1.0
O O11 18 0.0299 0.1809 0.7098 1.0
O O12 18 0.0432 0.1919 0.2188 1.0
O O13 18 0.0544 0.2322 0.1227 0.5
O O14 18 0.0691 0.8437 0.4391 1.0
O O15 18 0.0704 0.8284 0.8732 0.5
]
|
[0.773,0.298,0.682,0.983,0.833,0.662,0.955,0.739,0.736,0.867,0.625,0.352,0.615,0.981,0.201,0.442,0.563,0.627,0.848,0.633,1.0,0.712,0.7,0.665,0.664,0.629,0.623,0.526,0.513,0.505,0.466,0.431,0.412,0.411,0.331,0.331,0.323,0.312,0.29,0.285]
|
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