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
|
2200356
|
C16H22Cl2Ti
|
data_[Ti4H88C64Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.7880]
_cell_length_b [6.7910]
_cell_length_c [15.8140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiH22(C8Cl)2]
_chemical_formula_sum '[Ti4 H88 C64 Cl8]'
_cell_volume [1563.0950]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.3287 0.2500 1.0
H H1 8 0.0273 0.2677 0.7017 1.0
H H2 8 0.0741 0.0669 0.4837 1.0
H H3 8 0.0867 0.2313 0.5589 1.0
H H4 8 0.0984 0.2016 0.1454 1.0
H H5 8 0.1543 0.2196 0.5178 1.0
H H6 8 0.1544 0.2823 0.9189 1.0
H H7 8 0.1595 0.3453 0.0168 1.0
H H8 8 0.1956 0.4877 0.9654 1.0
H H9 8 0.2040 0.3534 0.8034 1.0
H H10 8 0.2259 0.4206 0.3153 1.0
H H11 8 0.2296 0.4603 0.7324 1.0
C C12 8 0.0243 0.3913 0.6750 1.0
C C13 8 0.0306 0.3345 0.4207 1.0
C C14 8 0.0563 0.4820 0.8987 1.0
C C15 8 0.0641 0.3115 0.1425 1.0
C C16 8 0.0919 0.2012 0.5026 1.0
C C17 8 0.0992 0.4817 0.2014 1.0
C C18 8 0.1499 0.3912 0.9550 1.0
C C19 8 0.1986 0.5261 0.2692 1.0
Cl Cl20 8 0.1189 0.0948 0.3274 1.0
]
|
[0.679,0.732,0.729,0.143,0.315,0.818,0.428,0.918,0.25,0.825,0.563,0.161,0.448,0.978,0.16,0.672,0.605,0.493,0.296,0.482,1.0,0.798,0.597,0.587,0.56,0.493,0.445,0.444,0.397,0.378,0.373,0.37,0.366,0.35,0.293,0.29,0.288,0.286,0.284,0.263]
|
COD
|
2227845
|
C8H8Na2O8
|
data_[Na8H32C32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.9053]
_cell_length_b [8.6395]
_cell_length_c [12.5270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [NaH4(CO)4]
_chemical_formula_sum '[Na8 H32 C32 O32]'
_cell_volume [963.7941]
_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 0.0808 0.0665 0.8702 1.0
H H1 8 0.0642 0.3927 0.9259 1.0
H H2 8 0.1207 0.4402 0.1508 1.0
H H3 8 0.1900 0.1920 0.2989 1.0
H H4 8 0.2386 0.4963 0.5692 1.0
C C5 8 0.0229 0.4277 0.5328 1.0
C C6 8 0.0718 0.2967 0.4577 1.0
C C7 8 0.1502 0.4691 0.6104 1.0
C C8 8 0.1917 0.3424 0.6875 1.0
O O9 8 0.0126 0.1676 0.4643 1.0
O O10 8 0.1252 0.2196 0.6925 1.0
O O11 8 0.1732 0.3311 0.3902 1.0
O O12 8 0.1950 0.1244 0.2503 1.0
]
|
[0.278,0.459,0.429,0.326,0.439,0.266,0.571,0.401,0.3,0.337,0.262,0.539,0.43,0.389,0.688,0.487,0.406,0.493,0.698,0.588,1.0,0.662,0.404,0.33,0.315,0.313,0.28,0.266,0.254,0.246,0.238,0.226,0.222,0.221,0.219,0.206,0.196,0.164,0.159,0.149]
|
COD
|
2203015
|
C10H14CoN8O2
|
data_[Co2H28C20N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5250]
_cell_length_b [7.3830]
_cell_length_c [8.0940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CoH14C10(N4O)2]
_chemical_formula_sum '[Co2 H28 C20 N16 O4]'
_cell_volume [747.2484]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.5000 1.0
H H1 8 0.1140 0.4010 0.8290 1.0
H H2 8 0.1460 0.1110 0.1310 1.0
H H3 4 0.1210 0.5000 0.9960 1.0
H H4 4 0.2260 0.0000 0.7800 1.0
H H5 4 0.2380 0.0000 0.2590 1.0
C C6 8 0.1142 0.3476 0.4199 1.0
C C7 4 0.1464 0.5000 0.9037 1.0
C C8 4 0.1826 0.0000 0.8466 1.0
C C9 4 0.1836 0.0000 0.1447 1.0
N N10 8 0.0997 0.2068 0.4662 1.0
N N11 4 0.1333 0.5000 0.3560 1.0
N N12 4 0.2372 0.0000 0.0206 1.0
O O13 4 0.0839 0.0000 0.7776 1.0
]
|
[0.691,0.911,0.864,0.882,0.835,0.691,0.775,0.76,0.585,0.962,0.961,0.836,0.966,0.956,0.894,0.563,0.977,0.695,0.776,0.922,1.0,0.839,0.789,0.744,0.724,0.722,0.534,0.525,0.499,0.489,0.482,0.48,0.45,0.446,0.444,0.442,0.439,0.426,0.389,0.378]
|
COD
|
2237115
|
C10H14MnN4O8
|
data_[Mn2H28C20N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8988]
_cell_length_b [11.8668]
_cell_length_c [7.5950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH14C10(NO2)4]
_chemical_formula_sum '[Mn2 H28 C20 N8 O16]'
_cell_volume [764.9135]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.1038 0.0560 0.7507 1.0
H H2 4 0.1140 0.2491 0.1975 1.0
H H3 4 0.1232 0.6517 0.4364 1.0
H H4 4 0.1386 0.0342 0.3319 1.0
H H5 4 0.3603 0.7500 0.0121 1.0
H H6 4 0.3806 0.1919 0.5850 1.0
H H7 4 0.3892 0.1227 0.7317 1.0
C C8 4 0.0100 0.0975 0.6965 1.0
C C9 4 0.0160 0.2123 0.6654 1.0
C C10 4 0.1238 0.7303 0.4135 1.0
C C11 4 0.1353 0.5445 0.8530 1.0
C C12 4 0.2648 0.7102 0.9586 1.0
N N13 4 0.2720 0.5990 0.9296 1.0
N N14 4 0.3746 0.0853 0.0917 1.0
O O15 4 0.3514 0.5138 0.5457 1.0
O O16 4 0.3606 0.1624 0.9733 1.0
O O17 4 0.3872 0.1248 0.6226 1.0
O O18 4 0.4117 0.1147 0.2603 1.0
]
|
[0.321,0.215,0.455,0.903,0.541,0.203,0.166,0.328,0.466,0.501,0.246,0.136,0.403,0.304,0.422,0.362,0.737,0.215,0.465,0.504,1.0,0.964,0.733,0.697,0.68,0.661,0.66,0.633,0.607,0.607,0.604,0.592,0.567,0.533,0.517,0.458,0.455,0.447,0.431,0.427]
|
COD
|
2013035
|
Fe2NaO12P3Zn
|
data_[Na4Zn4Fe8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.1240]
_cell_length_b [12.2130]
_cell_length_c [15.0720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaZnFe2(PO4)3]
_chemical_formula_sum '[Na4 Zn4 Fe8 P12 O48]'
_cell_volume [943.1969]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0429 0.0204 0.2110 1.0
Zn Zn1 4 0.0698 0.2921 0.7426 1.0
Fe Fe2 4 0.0058 0.2883 0.1363 1.0
Fe Fe3 4 0.2421 0.9198 0.0077 1.0
P P4 4 0.0151 0.5430 0.6586 1.0
P P5 4 0.0162 0.3636 0.9225 1.0
P P6 4 0.0945 0.2609 0.3674 1.0
O O7 4 0.0078 0.3096 0.0126 1.0
O O8 4 0.0233 0.0088 0.9391 1.0
O O9 4 0.0368 0.8684 0.1024 1.0
O O10 4 0.0420 0.9470 0.7800 1.0
O O11 4 0.0425 0.7213 0.2192 1.0
O O12 4 0.0432 0.9871 0.5716 1.0
O O13 4 0.0541 0.1745 0.4410 1.0
O O14 4 0.1171 0.7191 0.8496 1.0
O O15 4 0.1754 0.1382 0.8201 1.0
O O16 4 0.1845 0.8099 0.6423 1.0
O O17 4 0.2011 0.4170 0.1726 1.0
O O18 4 0.2199 0.6499 0.3744 1.0
]
|
[0.389,0.32,0.536,0.604,0.563,0.514,0.821,0.536,0.313,0.38,0.791,0.368,0.565,0.383,0.161,0.87,0.701,0.783,0.251,0.706,1.0,0.683,0.612,0.517,0.512,0.503,0.489,0.482,0.463,0.424,0.424,0.39,0.376,0.367,0.356,0.34,0.316,0.314,0.311,0.297]
|
COD
|
4117368
|
C3MnN3NaO
|
data_[Na4Mn4C12N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4071]
_cell_length_b [7.6022]
_cell_length_c [12.7255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1213]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaMnC3N3O]
_chemical_formula_sum '[Na4 Mn4 C12 N12 O4]'
_cell_volume [600.1474]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2078 0.0520 0.7425 1.0
Mn Mn1 2 0.0000 0.0000 0.0000 1.0
Mn Mn2 2 0.5000 0.0000 0.5000 1.0
C C3 4 0.2987 0.1643 0.5042 1.0
C C4 4 0.3153 0.5077 0.8172 1.0
C C5 4 0.3323 0.7031 0.9966 1.0
N N6 4 0.1744 0.2445 0.9998 1.0
N N7 4 0.1955 0.5083 0.7124 1.0
N N8 4 0.2405 0.6767 0.4942 1.0
O O9 4 0.0352 0.7160 0.2478 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
|
4519446
|
C12H8S
|
data_[H32C48S4]
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 [Pnma]
_cell_length_a [8.0529]
_cell_length_b [18.8619]
_cell_length_c [5.8033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H8C12S]
_chemical_formula_sum '[H32 C48 S4]'
_cell_volume [881.4806]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0320 0.6810 0.3640 1.0
H H1 8 0.0500 0.5631 0.2970 1.0
H H2 8 0.1830 0.5184 0.9750 1.0
H H3 8 0.1990 0.0945 0.2130 1.0
C C4 8 0.0857 0.6641 0.2395 1.0
C C5 8 0.0960 0.5920 0.1998 1.0
C C6 8 0.1541 0.7116 0.0814 1.0
C C7 8 0.1750 0.5656 0.0025 1.0
C C8 8 0.2320 0.6840 0.8830 1.0
C C9 8 0.2439 0.6114 0.8429 1.0
S S10 4 0.1925 0.2500 0.2011 1.0
]
|
[0.342,0.346,0.368,0.245,0.524,0.216,0.778,0.364,0.511,0.104,0.177,0.735,0.936,0.374,0.746,0.683,0.728,0.911,0.404,0.657,1.0,0.892,0.687,0.622,0.452,0.403,0.334,0.333,0.323,0.287,0.26,0.244,0.226,0.221,0.21,0.199,0.189,0.184,0.181,0.181]
|
COD
|
2236170
|
C8H7N3O2
|
data_[H56C64N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7190]
_cell_length_b [8.3080]
_cell_length_c [17.2460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C8N3O2]
_chemical_formula_sum '[H56 C64 N24 O16]'
_cell_volume [1667.6182]
_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 0.0107 0.2854 0.5103 1.0
H H1 8 0.0383 0.2085 0.1175 1.0
H H2 8 0.0632 0.0132 0.3240 1.0
H H3 8 0.0704 0.4821 0.8299 1.0
H H4 8 0.1382 0.3840 0.2904 1.0
H H5 8 0.1519 0.2975 0.6773 1.0
H H6 8 0.2186 0.1142 0.8906 1.0
C C7 8 0.0241 0.1599 0.4117 1.0
C C8 8 0.0519 0.2066 0.4873 1.0
C C9 8 0.0861 0.0403 0.3758 1.0
C C10 8 0.1462 0.4849 0.3188 1.0
C C11 8 0.1472 0.1278 0.5283 1.0
C C12 8 0.1779 0.0361 0.9146 1.0
C C13 8 0.1942 0.3892 0.7685 1.0
C C14 8 0.2086 0.0087 0.4930 1.0
N N15 8 0.1953 0.1449 0.6029 1.0
N N16 8 0.2057 0.4535 0.9542 1.0
N N17 8 0.2190 0.4608 0.3913 1.0
O O18 8 0.1247 0.3661 0.7040 1.0
O O19 8 0.2167 0.1791 0.2151 1.0
]
|
[0.499,0.517,0.534,0.264,0.293,0.61,0.521,0.341,0.331,0.594,0.294,0.79,0.782,0.475,0.308,0.506,0.571,0.388,0.609,0.606,1.0,0.75,0.564,0.504,0.297,0.291,0.268,0.244,0.238,0.226,0.198,0.176,0.174,0.158,0.15,0.126,0.121,0.115,0.108,0.099]
|
COD
|
2228974
|
C6H6N2O2S
|
data_[H24C24S4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2617]
_cell_length_b [10.3028]
_cell_length_c [9.9289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C6S(NO)2]
_chemical_formula_sum '[H24 C24 S4 N8 O8]'
_cell_volume [733.0484]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0180 0.5810 0.3987 1.0
H H1 4 0.2028 0.5197 0.8261 1.0
H H2 4 0.2106 0.7051 0.0572 1.0
H H3 4 0.3268 0.5425 0.4815 1.0
H H4 4 0.4906 0.1162 0.6854 1.0
H H5 4 0.4952 0.2299 0.5829 1.0
C C6 4 0.0532 0.5271 0.3425 1.0
C C7 4 0.0766 0.5323 0.7916 1.0
C C8 4 0.1558 0.1218 0.6816 1.0
C C9 4 0.2365 0.5039 0.3900 1.0
C C10 4 0.4398 0.7107 0.2002 1.0
C C11 4 0.4556 0.2061 0.6566 1.0
S S12 4 0.2076 0.2180 0.5623 1.0
N N13 4 0.0268 0.6074 0.8736 1.0
N N14 4 0.2926 0.0715 0.8117 1.0
O O15 4 0.2618 0.7405 0.1323 1.0
O O16 4 0.4946 0.1314 0.3436 1.0
]
|
[0.291,0.377,0.359,0.321,0.6,0.524,0.278,0.301,0.387,0.561,0.634,0.23,0.316,0.359,0.621,0.525,0.654,0.167,0.651,0.375,1.0,0.39,0.347,0.231,0.212,0.207,0.201,0.189,0.18,0.178,0.176,0.152,0.14,0.128,0.124,0.117,0.108,0.104,0.1,0.096]
|
COD
|
2016260
|
C4H13Cl2N5O2
|
data_[H52C16N20Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.0898]
_cell_length_b [8.6089]
_cell_length_c [9.4045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13C4N5(ClO)2]
_chemical_formula_sum '[H52 C16 N20 Cl8 O8]'
_cell_volume [1059.6689]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0385 0.2860 0.8289 1.0
H H1 8 0.0979 0.4770 0.4529 1.0
H H2 8 0.1264 0.1140 0.5087 1.0
H H3 8 0.1578 0.2620 0.5758 1.0
H H4 8 0.1593 0.1810 0.0533 1.0
H H5 8 0.1780 0.1150 0.9330 1.0
H H6 4 0.0000 0.0730 0.2500 1.0
C C7 8 0.0608 0.2705 0.3775 1.0
C C8 4 0.0000 0.1888 0.2500 1.0
C C9 4 0.0000 0.4903 0.7500 1.0
N N10 8 0.0577 0.4303 0.3741 1.0
N N11 8 0.1221 0.2074 0.5067 1.0
N N12 4 0.0000 0.3382 0.7500 1.0
Cl Cl13 8 0.2130 0.4454 0.1766 1.0
O O14 8 0.1291 0.1328 0.9730 1.0
]
|
[0.661,0.787,0.569,0.477,0.668,0.633,0.827,0.543,0.319,0.523,0.52,0.614,0.303,0.487,0.158,0.507,0.409,0.717,0.364,0.522,1.0,0.499,0.488,0.443,0.404,0.401,0.364,0.351,0.322,0.306,0.292,0.285,0.25,0.244,0.204,0.203,0.199,0.194,0.191,0.19]
|
COD
|
2208182
|
C24H22AsCl4O2Re
|
data_[Re2As2H44C48Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
As 2.1800 1.1500 0.6600
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 [P4/n]
_cell_length_a [13.0210]
_cell_length_b [13.0210]
_cell_length_c [7.2360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [ReAsH22C24(Cl2O)2]
_chemical_formula_sum '[Re2 As2 H44 C48 Cl8 O4]'
_cell_volume [1226.8380]
_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
[
Re Re0 2 0.0000 0.5000 0.8073 1.0
As As1 2 0.0000 0.0000 0.0000 1.0
H H2 8 0.0189 0.4422 0.1672 0.5
H H3 8 0.0434 0.2489 0.4969 1.0
H H4 8 0.0931 0.1165 0.2961 1.0
H H5 8 0.1208 0.1916 0.9390 1.0
H H6 8 0.1220 0.6819 0.4770 1.0
H H7 8 0.2395 0.7455 0.2620 1.0
C C8 8 0.0036 0.7768 0.4078 1.0
C C9 8 0.0260 0.1449 0.2889 1.0
C C10 8 0.0445 0.8916 0.1580 1.0
C C11 8 0.1023 0.7360 0.3963 1.0
C C12 8 0.1439 0.8526 0.1480 1.0
C C13 8 0.1722 0.7736 0.2680 1.0
Cl Cl14 8 0.0608 0.6667 0.8646 1.0
O O15 2 0.0000 0.5000 0.1285 1.0
O O16 2 0.0000 0.5000 0.5777 1.0
]
|
[0.412,0.543,0.217,0.748,0.47,0.462,0.879,0.265,0.623,0.695,0.304,0.343,0.276,0.543,0.573,0.648,0.745,0.169,0.481,0.49,1.0,0.697,0.694,0.673,0.673,0.645,0.554,0.528,0.522,0.521,0.52,0.505,0.487,0.487,0.452,0.449,0.442,0.419,0.396,0.396]
|
COD
|
2012863
|
C8H6N2O2
|
data_[H24C32N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1695]
_cell_length_b [5.9775]
_cell_length_c [15.7260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4NO]
_chemical_formula_sum '[H24 C32 N8 O8]'
_cell_volume [754.6106]
_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 0.1372 0.1867 0.5113 1.0
H H1 4 0.1506 0.0186 0.2057 1.0
H H2 4 0.2084 0.1710 0.8835 1.0
H H3 4 0.3024 0.1897 0.2106 1.0
H H4 4 0.3309 0.7405 0.6421 1.0
H H5 4 0.3975 0.6126 0.0145 1.0
C C6 4 0.0786 0.1704 0.6656 1.0
C C7 4 0.1917 0.1727 0.0120 1.0
C C8 4 0.1957 0.1415 0.1747 1.0
C C9 4 0.2297 0.0522 0.0893 1.0
C C10 4 0.2329 0.0887 0.9360 1.0
C C11 4 0.3063 0.6573 0.5899 1.0
C C12 4 0.3105 0.6182 0.4390 1.0
C C13 4 0.3465 0.7445 0.5145 1.0
N N14 4 0.0122 0.5231 0.8418 1.0
N N15 4 0.3592 0.7068 0.3600 1.0
O O16 4 0.3353 0.5897 0.2947 1.0
O O17 4 0.4245 0.6069 0.8628 1.0
]
|
[0.355,0.356,0.365,0.423,0.332,0.494,0.193,0.838,0.365,0.429,0.304,0.505,0.813,0.551,0.75,0.256,0.148,0.387,0.417,0.63,1.0,0.997,0.672,0.519,0.473,0.393,0.38,0.376,0.336,0.331,0.3,0.297,0.276,0.265,0.241,0.227,0.22,0.216,0.214,0.167]
|
COD
|
2215594
|
C7H7NO4S
|
data_[H56C56S8N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2000]
_cell_length_b [15.8240]
_cell_length_c [9.0120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C7SNO4]
_chemical_formula_sum '[H56 C56 S8 N8 O32]'
_cell_volume [1710.9349]
_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 0.0070 0.2567 0.0681 1.0
H H1 8 0.0561 0.0621 0.4690 1.0
H H2 8 0.0797 0.4385 0.8690 1.0
H H3 8 0.0940 0.3845 0.1444 1.0
H H4 8 0.1260 0.2422 0.6723 1.0
H H5 8 0.1914 0.4780 0.9100 1.0
H H6 8 0.2208 0.1146 0.7296 1.0
C C7 8 0.0774 0.1008 0.0923 1.0
C C8 8 0.0819 0.2565 0.1207 1.0
C C9 8 0.1335 0.3329 0.1656 1.0
C C10 8 0.1366 0.1798 0.1506 1.0
C C11 8 0.2008 0.2427 0.7253 1.0
C C12 8 0.2428 0.3333 0.2413 1.0
C C13 8 0.2477 0.1809 0.2316 1.0
S S14 8 0.1753 0.4118 0.7020 1.0
N N15 8 0.1383 0.4613 0.8397 1.0
O O16 8 0.0320 0.1097 0.4380 1.0
O O17 8 0.0735 0.3832 0.6089 1.0
O O18 8 0.1239 0.0353 0.0706 1.0
O O19 8 0.2478 0.4647 0.6344 1.0
]
|
[0.578,0.746,0.461,0.531,0.441,0.596,0.682,0.805,0.734,0.659,0.921,0.531,0.903,0.63,0.421,0.446,0.684,0.538,0.679,0.688,1.0,0.79,0.669,0.604,0.589,0.576,0.565,0.535,0.534,0.498,0.461,0.452,0.443,0.442,0.426,0.422,0.422,0.394,0.35,0.341]
|
COD
|
2014956
|
C6H16Cu2N2O12
|
data_[Cu2H16C6N2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8700]
_cell_length_b [7.2830]
_cell_length_c [7.9290]
_cell_angle_alpha [73.6930]
_cell_angle_beta [87.7950]
_cell_angle_gamma [67.3420]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH8C3NO6]
_chemical_formula_sum '[Cu2 H16 C6 N2 O12]'
_cell_volume [350.2852]
_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 0.2622 0.4693 0.7633 1.0
H H1 2 0.0138 0.3045 0.9339 1.0
H H2 2 0.1098 0.1724 0.3769 1.0
H H3 2 0.1279 0.8233 0.3899 1.0
H H4 2 0.1313 0.3194 0.4430 1.0
H H5 2 0.1711 0.8980 0.2188 1.0
H H6 2 0.2013 0.1462 0.9253 1.0
H H7 2 0.3825 0.9068 0.6692 1.0
H H8 2 0.4111 0.2615 0.2157 1.0
C C9 2 0.3172 0.7521 0.9125 1.0
C C10 2 0.4435 0.7679 0.7501 1.0
C C11 2 0.4756 0.4182 0.4734 1.0
N N12 2 0.4357 0.6172 0.6669 1.0
O O13 2 0.0407 0.2828 0.4064 1.0
O O14 2 0.1130 0.9307 0.3091 1.0
O O15 2 0.1314 0.2845 0.8861 1.0
O O16 2 0.2300 0.6210 0.9439 1.0
O O17 2 0.3085 0.8637 0.0072 1.0
O O18 2 0.3581 0.3369 0.5671 1.0
]
|
[0.315,0.498,0.35,0.535,0.567,0.49,0.45,0.153,0.423,0.406,0.342,0.583,0.195,0.596,0.606,0.593,0.344,0.233,0.488,0.523,1.0,0.57,0.554,0.481,0.478,0.463,0.448,0.434,0.423,0.415,0.4,0.397,0.384,0.374,0.303,0.287,0.285,0.274,0.274,0.272]
|
COD
|
2202353
|
C2H8N4O4Se
|
data_[H16C4Se2N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7643]
_cell_length_b [7.9045]
_cell_length_c [8.2612]
_cell_angle_alpha [63.0210]
_cell_angle_beta [81.4140]
_cell_angle_gamma [72.2000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C2Se(NO)4]
_chemical_formula_sum '[H16 C4 Se2 N8 O8]'
_cell_volume [374.7696]
_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 0.0334 0.3503 0.4224 1.0
H H1 2 0.0406 0.1430 0.1221 1.0
H H2 2 0.1293 0.9478 0.7749 1.0
H H3 2 0.1853 0.6112 0.6244 1.0
H H4 2 0.2431 0.5226 0.2430 1.0
H H5 2 0.3113 0.0448 0.4274 1.0
H H6 2 0.4543 0.8237 0.8974 1.0
H H7 2 0.4931 0.6526 0.0797 1.0
C C8 2 0.0415 0.4399 0.8131 1.0
C C9 2 0.2143 0.7331 0.0024 1.0
Se Se10 2 0.4614 0.2288 0.5962 1.0
N N11 2 0.0675 0.5838 0.6529 1.0
N N12 2 0.0864 0.8605 0.8700 1.0
N N13 2 0.1542 0.5944 0.1572 1.0
N N14 2 0.4101 0.7369 0.9919 1.0
O O15 2 0.1792 0.3406 0.9263 1.0
O O16 2 0.2742 0.1347 0.5863 1.0
O O17 2 0.3235 0.9808 0.3476 1.0
O O18 2 0.4942 0.6345 0.6198 1.0
]
|
[0.299,0.339,0.202,0.366,0.26,0.261,0.438,0.264,0.601,0.366,0.483,0.591,0.55,0.677,0.204,0.367,0.376,0.723,0.237,0.292,1.0,0.546,0.533,0.367,0.366,0.343,0.308,0.298,0.262,0.254,0.25,0.242,0.238,0.237,0.236,0.233,0.231,0.227,0.227,0.22]
|
COD
|
2011476
|
C7H5N3O2
|
data_[H20C28N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0200]
_cell_length_b [9.6360]
_cell_length_c [14.6551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7N3O2]
_chemical_formula_sum '[H20 C28 N12 O8]'
_cell_volume [694.4647]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0585 0.5902 0.9247 1.0
H H1 4 0.1001 0.1768 0.7230 1.0
H H2 4 0.1135 0.6403 0.2205 1.0
H H3 4 0.1730 0.1041 0.9821 1.0
H H4 4 0.4226 0.5486 0.7254 1.0
C C5 4 0.0531 0.7162 0.8141 1.0
C C6 4 0.1489 0.6636 0.9031 1.0
C C7 4 0.1801 0.6748 0.2800 1.0
C C8 4 0.3773 0.7198 0.9594 1.0
C C9 4 0.4089 0.0066 0.1726 1.0
C C10 4 0.4112 0.6168 0.3362 1.0
C C11 4 0.4892 0.1694 0.0735 1.0
N N12 4 0.2210 0.5079 0.5972 1.0
N N13 4 0.2701 0.0920 0.0369 1.0
N N14 4 0.4772 0.6639 0.0512 1.0
O O15 4 0.3125 0.2131 0.4036 1.0
O O16 4 0.3515 0.5700 0.0801 1.0
]
|
[0.301,0.331,0.286,0.2,0.277,0.491,0.137,0.219,0.581,0.316,0.417,0.216,0.265,0.621,0.565,0.307,0.285,0.65,0.291,0.508,1.0,0.478,0.369,0.325,0.282,0.225,0.22,0.206,0.178,0.155,0.153,0.15,0.149,0.134,0.133,0.102,0.098,0.098,0.096,0.09]
|
COD
|
1560834
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7200]
_cell_length_b [8.8900]
_cell_length_c [12.9070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1000.5149]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2226 0.6905 0.0013 1.0
P P1 4 0.0085 0.0056 0.7023 1.0
P P2 4 0.1851 0.2447 0.5000 1.0
P P3 4 0.2535 0.0468 0.1655 1.0
P P4 4 0.2740 0.0513 0.8358 1.0
P P5 4 0.4930 0.5031 0.8278 1.0
O O6 4 0.0306 0.1872 0.9944 1.0
O O7 4 0.0861 0.6188 0.8521 1.0
O O8 4 0.0886 0.6168 0.1494 1.0
O O9 4 0.0910 0.0712 0.2085 1.0
O O10 4 0.1293 0.0990 0.7716 1.0
O O11 4 0.2099 0.0808 0.4995 1.0
O O12 4 0.2678 0.5955 0.3847 1.0
O O13 4 0.2779 0.1919 0.0993 1.0
O O14 4 0.2795 0.5937 0.6100 1.0
O O15 4 0.2941 0.1863 0.9112 1.0
O O16 4 0.3643 0.0798 0.2579 1.0
O O17 4 0.4103 0.0828 0.7623 1.0
O O18 4 0.4164 0.6165 0.1220 1.0
O O19 4 0.4214 0.6240 0.8878 1.0
]
|
[0.27,0.275,0.341,0.272,0.344,0.466,0.569,0.572,0.673,0.523,0.524,0.668,0.226,0.46,0.476,0.472,0.894,0.675,0.634,0.667,1.0,0.874,0.718,0.677,0.657,0.654,0.593,0.58,0.565,0.548,0.533,0.496,0.486,0.486,0.478,0.417,0.415,0.405,0.403,0.401]
|
COD
|
2211048
|
C10H8N2O
|
data_[H16C20N4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2490]
_cell_length_b [7.8710]
_cell_length_c [9.0350]
_cell_angle_alpha [72.9960]
_cell_angle_beta [74.3620]
_cell_angle_gamma [68.1590]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C10N2O]
_chemical_formula_sum '[H16 C20 N4 O2]'
_cell_volume [450.0201]
_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 0.1496 0.2668 0.0374 1.0
H H1 2 0.1898 0.2894 0.3891 1.0
H H2 2 0.2235 0.3900 0.1022 1.0
H H3 2 0.2805 0.7380 0.5785 1.0
H H4 2 0.2814 0.6431 0.2302 1.0
H H5 2 0.3408 0.5353 0.3951 1.0
H H6 2 0.3813 0.2344 0.0155 1.0
H H7 2 0.4956 0.4111 0.7464 1.0
C C8 2 0.1707 0.2369 0.6845 1.0
C C9 2 0.2051 0.0550 0.6664 1.0
C C10 2 0.2159 0.9074 0.8029 1.0
C C11 2 0.2243 0.1663 0.3797 1.0
C C12 2 0.2373 0.0188 0.5175 1.0
C C13 2 0.2532 0.2673 0.0846 1.0
C C14 2 0.2614 0.1290 0.2370 1.0
C C15 2 0.2786 0.8381 0.4925 1.0
C C16 2 0.3152 0.8083 0.3469 1.0
C C17 2 0.3648 0.6282 0.3026 1.0
N N18 2 0.1428 0.3879 0.6945 1.0
N N19 2 0.2270 0.7865 0.9104 1.0
O O20 2 0.3105 0.9518 0.2179 1.0
]
|
[0.299,0.299,0.301,0.287,0.287,0.312,0.312,0.566,0.348,0.348,0.138,0.276,0.566,0.243,0.276,0.232,0.232,0.296,0.296,0.296,1.0,0.963,0.703,0.535,0.531,0.314,0.312,0.257,0.246,0.245,0.239,0.222,0.221,0.186,0.154,0.13,0.129,0.124,0.119,0.118]
|
COD
|
2212667
|
C4H5ClN2O4
|
data_[H20C16N8Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2760]
_cell_length_b [8.6270]
_cell_length_c [15.4764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C4N2ClO4]
_chemical_formula_sum '[H20 C16 N8 Cl4 O16]'
_cell_volume [680.5261]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0420 0.5090 0.1320 1.0
H H1 4 0.0786 0.5010 0.4106 1.0
H H2 4 0.2345 0.1400 0.2945 1.0
H H3 4 0.2408 0.6450 0.0398 1.0
H H4 4 0.2903 0.0890 0.8273 1.0
C C5 4 0.0108 0.6103 0.1249 1.0
C C6 4 0.1299 0.6933 0.0688 1.0
C C7 4 0.1525 0.1870 0.3345 1.0
C C8 4 0.1876 0.1557 0.8511 1.0
N N9 4 0.0643 0.0886 0.9047 1.0
N N10 4 0.0940 0.6573 0.5530 1.0
Cl Cl11 4 0.4524 0.7319 0.8607 1.0
O O12 4 0.1881 0.7282 0.3620 1.0
O O13 4 0.4010 0.1308 0.1409 1.0
O O14 4 0.4317 0.1400 0.5627 1.0
O O15 4 0.4432 0.6421 0.7822 1.0
]
|
[0.264,0.286,0.229,0.234,0.261,0.368,0.396,0.285,0.391,0.371,0.368,0.537,0.352,0.639,0.578,0.59,0.493,0.406,0.512,0.599,1.0,0.979,0.85,0.821,0.375,0.295,0.289,0.247,0.246,0.232,0.19,0.177,0.171,0.168,0.144,0.142,0.142,0.137,0.134,0.131]
|
COD
|
2223617
|
Fe5O12Pr3
|
data_[Pr24Fe40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.6302]
_cell_length_b [12.6302]
_cell_length_c [12.6302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Pr3Fe5O12]
_chemical_formula_sum '[Pr24 Fe40 O96]'
_cell_volume [2014.7942]
_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
[
Pr Pr0 24 0.0000 0.2500 0.1250 1.0
Fe Fe1 24 0.0000 0.2500 0.3750 1.0
Fe Fe2 16 0.0000 0.0000 0.0000 1.0
O O3 96 0.0296 0.0526 0.6492 1.0
]
|
[0.97,0.97,0.97,0.97,0.97,0.97,0.649,0.649,0.649,0.649,0.649,0.649,0.603,0.603,0.386,0.386,0.603,0.603,0.386,0.386,1.0,1.0,1.0,1.0,1.0,1.0,0.787,0.787,0.787,0.787,0.787,0.787,0.71,0.71,0.71,0.71,0.71,0.71,0.71,0.71]
|
COD
|
2228055
|
GdK3O8P2
|
data_[K6Gd2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4153]
_cell_length_b [5.6206]
_cell_length_c [9.4450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3Gd(PO4)2]
_chemical_formula_sum '[K6 Gd2 P4 O16]'
_cell_volume [393.6215]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2044 0.7500 0.0816 1.0
K K1 2 0.3635 0.2500 0.5910 1.0
K K2 2 0.4950 0.7500 0.8078 1.0
Gd Gd3 2 0.0070 0.2500 0.2901 1.0
P P4 2 0.1903 0.7500 0.4265 1.0
P P5 2 0.2303 0.2500 0.9117 1.0
O O6 4 0.1519 0.0269 0.8377 1.0
O O7 4 0.2436 0.5265 0.3423 1.0
O O8 2 0.0137 0.2500 0.5478 1.0
O O9 2 0.1744 0.2500 0.0689 1.0
O O10 2 0.2823 0.7500 0.5734 1.0
O O11 2 0.4337 0.2500 0.8991 1.0
]
|
[0.266,0.546,0.413,0.394,0.344,0.499,0.499,0.522,0.739,0.394,0.635,0.637,0.763,0.566,0.551,0.961,0.958,0.557,0.704,0.483,1.0,0.811,0.631,0.576,0.574,0.369,0.366,0.347,0.335,0.314,0.313,0.31,0.303,0.302,0.297,0.292,0.287,0.281,0.28,0.278]
|
COD
|
2019921
|
C14H10N2O4
|
data_[H10C14N2O4]
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 [3.8050]
_cell_length_b [8.6739]
_cell_length_c [9.9138]
_cell_angle_alpha [114.3340]
_cell_angle_beta [96.1590]
_cell_angle_gamma [98.9950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C7NO2]
_chemical_formula_sum '[H10 C14 N2 O4]'
_cell_volume [289.0524]
_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 0.2100 0.4767 0.3075 1.0
H H1 2 0.2642 0.2713 0.3868 1.0
H H2 2 0.3098 0.4521 0.0817 1.0
H H3 2 0.4137 0.0166 0.2276 1.0
H H4 2 0.4609 0.2026 0.9147 1.0
C C5 2 0.0243 0.9307 0.4598 1.0
C C6 2 0.0882 0.7601 0.3605 1.0
C C7 2 0.3057 0.2558 0.2897 1.0
C C8 2 0.3326 0.3618 0.1106 1.0
C C9 2 0.3942 0.1046 0.1954 1.0
C C10 2 0.4219 0.2139 0.0111 1.0
C C11 2 0.4546 0.0813 0.0529 1.0
N N12 2 0.2778 0.3806 0.2464 1.0
O O13 2 0.0909 0.6554 0.4197 1.0
O O14 2 0.1344 0.7330 0.2331 1.0
]
|
[0.31,0.304,0.595,0.202,0.434,0.451,0.64,0.256,0.568,0.422,0.91,0.411,0.982,0.558,0.295,0.462,0.866,0.91,0.945,0.998,1.0,0.586,0.27,0.257,0.175,0.154,0.139,0.134,0.121,0.119,0.118,0.114,0.099,0.095,0.094,0.086,0.083,0.082,0.076,0.076]
|
COD
|
2222013
|
C4H16Cd2O15S
|
data_[Cd8H64C16S4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5750]
_cell_length_b [8.5777]
_cell_length_c [13.7734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd2H16C4SO15]
_chemical_formula_sum '[Cd8 H64 C16 S4 O60]'
_cell_volume [1529.3412]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.2154 0.1150 0.6744 1.0
H H1 8 0.0380 0.3856 0.7183 1.0
H H2 8 0.0528 0.2052 0.0191 1.0
H H3 8 0.0866 0.4233 0.3331 1.0
H H4 8 0.1030 0.2714 0.3427 1.0
H H5 8 0.1128 0.0004 0.9624 1.0
H H6 8 0.1474 0.2454 0.9822 1.0
H H7 8 0.1546 0.3390 0.5118 1.0
H H8 8 0.1641 0.4106 0.6046 1.0
C C9 8 0.1255 0.1879 0.0318 1.0
C C10 8 0.1837 0.2435 0.1370 1.0
S S11 4 0.0000 0.0250 0.7500 1.0
O O12 8 0.0513 0.0737 0.3354 1.0
O O13 8 0.0719 0.1285 0.7221 1.0
O O14 8 0.1311 0.3577 0.3660 1.0
O O15 8 0.1444 0.0277 0.0231 1.0
O O16 8 0.1545 0.3243 0.5728 1.0
O O17 8 0.1786 0.3854 0.1567 1.0
O O18 8 0.2345 0.1493 0.2026 1.0
O O19 4 0.0000 0.4277 0.7500 1.0
]
|
[0.616,0.497,0.567,0.411,0.15,0.458,0.274,0.398,0.945,0.276,0.294,0.966,0.337,0.738,0.178,0.433,0.524,0.292,0.901,0.231,1.0,0.427,0.337,0.325,0.303,0.285,0.278,0.273,0.253,0.238,0.238,0.226,0.223,0.216,0.212,0.21,0.194,0.185,0.182,0.179]
|
COD
|
2231107
|
C12H12CdCl2N2O2
|
data_[Cd1H12C12N2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
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 [3.9242]
_cell_length_b [8.0290]
_cell_length_c [10.0778]
_cell_angle_alpha [84.6320]
_cell_angle_beta [81.4580]
_cell_angle_gamma [84.0020]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH12C12N2(ClO)2]
_chemical_formula_sum '[Cd1 H12 C12 N2 Cl2 O2]'
_cell_volume [311.2996]
_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
[
Cd Cd0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.1363 0.7764 0.9673 1.0
H H2 2 0.1431 0.8894 0.3710 1.0
H H3 2 0.3249 0.0698 0.1999 1.0
H H4 2 0.3342 0.9187 0.7368 1.0
H H5 2 0.3857 0.5879 0.8141 1.0
H H6 2 0.4850 0.8999 0.4337 1.0
C C7 2 0.0839 0.6652 0.9805 1.0
C C8 2 0.1447 0.3868 0.9047 1.0
C C9 2 0.2302 0.5530 0.8878 1.0
C C10 2 0.3089 0.2623 0.8112 1.0
C C11 2 0.3938 0.8801 0.3527 1.0
C C12 2 0.4811 0.9951 0.7647 1.0
N N13 2 0.4705 0.2869 0.6933 1.0
Cl Cl14 2 0.0836 0.3295 0.3999 1.0
O O15 2 0.2884 0.1013 0.8636 1.0
]
|
[0.242,0.407,0.418,0.55,0.367,0.32,0.372,0.311,0.517,0.465,0.275,0.393,0.654,0.443,0.534,0.531,0.435,0.261,0.637,0.437,1.0,0.849,0.643,0.639,0.614,0.556,0.547,0.53,0.513,0.505,0.502,0.501,0.499,0.486,0.482,0.466,0.458,0.452,0.449,0.43]
|
COD
|
2229175
|
C15H14N2O4
|
data_[H56C60N8O16]
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 [24.4140]
_cell_length_b [4.8328]
_cell_length_c [11.5667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C15(NO2)2]
_chemical_formula_sum '[H56 C60 N8 O16]'
_cell_volume [1341.1308]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0151 0.2795 0.1241 1.0
H H1 8 0.0280 0.4816 0.9291 1.0
H H2 8 0.0321 0.3196 0.7401 1.0
H H3 8 0.1303 0.0399 0.7499 1.0
H H4 8 0.1415 0.2820 0.0875 1.0
H H5 8 0.1998 0.3673 0.7325 1.0
H H6 8 0.2368 0.3640 0.3930 1.0
C C7 8 0.0168 0.3926 0.3613 1.0
C C8 8 0.0855 0.0710 0.4444 1.0
C C9 8 0.1293 0.1256 0.9229 1.0
C C10 8 0.1463 0.1519 0.8149 1.0
C C11 8 0.1535 0.2987 0.0143 1.0
C C12 8 0.1870 0.3452 0.8048 1.0
C C13 8 0.2087 0.4949 0.4011 1.0
C C14 4 0.0000 0.4417 0.7500 1.0
N N15 8 0.1926 0.4870 0.0056 1.0
O O16 8 0.0633 0.2135 0.3479 1.0
O O17 8 0.0709 0.0968 0.5385 1.0
]
|
[0.422,0.642,0.723,0.486,0.452,0.164,0.598,0.905,0.262,0.88,0.651,0.895,0.329,0.965,0.261,0.701,0.719,0.902,0.589,0.262,1.0,0.629,0.464,0.374,0.324,0.282,0.275,0.139,0.136,0.134,0.134,0.129,0.126,0.114,0.105,0.104,0.091,0.078,0.075,0.068]
|
COD
|
2236770
|
C10H10O2
|
data_[H80C80O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.5386]
_cell_length_b [10.4949]
_cell_length_c [18.8536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H5C5O]
_chemical_formula_sum '[H80 C80 O16]'
_cell_volume [1689.5041]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0664 0.6790 0.7674 1.0
H H1 8 0.0729 0.2255 0.2221 1.0
H H2 8 0.0730 0.1802 0.7866 1.0
H H3 8 0.0734 0.2348 0.0568 1.0
H H4 8 0.0829 0.1682 0.4930 1.0
H H5 8 0.1351 0.5006 0.3793 1.0
H H6 8 0.1793 0.6165 0.5272 1.0
H H7 8 0.1943 0.7052 0.5943 1.0
H H8 8 0.2322 0.6478 0.9462 1.0
H H9 8 0.2340 0.1470 0.3104 1.0
C C10 8 0.0085 0.2319 0.7565 1.0
C C11 8 0.0151 0.0913 0.3363 1.0
C C12 8 0.0157 0.5885 0.9176 1.0
C C13 8 0.0661 0.5006 0.1230 1.0
C C14 8 0.0939 0.1773 0.5440 1.0
C C15 8 0.1775 0.0888 0.3374 1.0
C C16 8 0.1776 0.5889 0.9189 1.0
C C17 8 0.2352 0.0205 0.6146 1.0
C C18 8 0.2440 0.0000 0.8787 1.0
C C19 8 0.2442 0.6370 0.5679 1.0
O O20 8 0.0722 0.6753 0.2014 1.0
O O21 8 0.1583 0.0416 0.1395 1.0
]
|
[0.282,0.324,0.209,0.245,0.257,0.188,0.579,0.299,0.313,0.157,0.254,0.467,0.624,0.916,0.47,0.483,0.417,0.983,0.49,0.365,1.0,0.531,0.496,0.362,0.251,0.239,0.209,0.202,0.185,0.173,0.121,0.104,0.1,0.078,0.067,0.062,0.062,0.062,0.054,0.049]
|
COD
|
2223864
|
C24H20N4O10Pd
|
data_[H40Pd2C48N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [11.1621]
_cell_length_b [11.1621]
_cell_length_c [9.5880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [H20PdC24(N2O5)2]
_chemical_formula_sum '[H40 Pd2 C48 N8 O20]'
_cell_volume [1194.5927]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0202 0.3430 0.3954 1.0
H H1 8 0.0317 0.4352 0.6285 1.0
H H2 8 0.0608 0.7587 0.2081 1.0
H H3 8 0.1018 0.7140 0.5926 1.0
H H4 8 0.1939 0.2710 0.4989 1.0
Pd Pd5 2 0.0000 0.0000 0.0000 1.0
C C6 8 0.0092 0.2129 0.2490 1.0
C C7 8 0.0321 0.2183 0.8165 1.0
C C8 8 0.0573 0.2743 0.3614 1.0
C C9 8 0.0745 0.8363 0.7462 1.0
C C10 8 0.1313 0.7843 0.6318 1.0
C C11 8 0.1611 0.2320 0.4222 1.0
N N12 8 0.0608 0.1133 0.1971 1.0
O O13 8 0.0686 0.1644 0.9307 1.0
O O14 8 0.0799 0.3077 0.7704 1.0
O O15 4 0.0000 0.5000 0.0933 1.0
]
|
[0.325,0.135,0.452,0.586,0.124,0.271,0.223,0.506,0.223,0.356,0.414,0.461,0.434,0.458,0.28,0.702,0.382,0.285,0.45,0.487,1.0,0.826,0.638,0.622,0.593,0.582,0.556,0.552,0.539,0.428,0.421,0.404,0.395,0.378,0.35,0.343,0.34,0.338,0.335,0.327]
|
COD
|
2214425
|
Cs2CuH12O14S2
|
data_[Cs4Cu2H24S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3130]
_cell_length_b [12.7605]
_cell_length_c [9.4383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2CuH12(SO7)2]
_chemical_formula_sum '[Cs4 Cu2 H24 S4 O28]'
_cell_volume [730.1356]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3556 0.6454 0.1141 1.0
Cu Cu1 2 0.0000 0.0000 0.0000 1.0
H H2 4 0.0170 0.1660 0.1810 1.0
H H3 4 0.0630 0.0990 0.2810 1.0
H H4 4 0.0940 0.6220 0.6990 1.0
H H5 4 0.2770 0.5930 0.6840 1.0
H H6 4 0.3080 0.1130 0.0340 1.0
H H7 4 0.3100 0.0510 0.9290 1.0
S S8 4 0.2609 0.1458 0.6202 1.0
O O9 4 0.0139 0.6109 0.3092 1.0
O O10 4 0.0552 0.1767 0.6561 1.0
O O11 4 0.1577 0.6085 0.6450 1.0
O O12 4 0.2107 0.0821 0.4862 1.0
O O13 4 0.2836 0.0634 0.9998 1.0
O O14 4 0.3844 0.2403 0.6008 1.0
O O15 4 0.4000 0.0835 0.7440 1.0
]
|
[0.408,0.446,0.534,0.219,0.786,0.607,0.825,0.777,0.731,0.857,0.95,0.805,0.875,0.98,0.951,0.762,0.807,0.8,0.87,0.96,1.0,0.821,0.814,0.781,0.763,0.717,0.716,0.707,0.694,0.694,0.694,0.678,0.675,0.675,0.672,0.668,0.665,0.665,0.658,0.645]
|
COD
|
2211651
|
Ca10KO28P7
|
data_[K6Ca60P42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [R3c]
_cell_length_a [10.4630]
_cell_length_b [10.4630]
_cell_length_c [37.2410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [KCa10(PO4)7]
_chemical_formula_sum '[K6 Ca60 P42 O168]'
_cell_volume [3530.7293]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.0493 1.0
Ca Ca1 18 0.0591 0.5248 0.4654 1.0
Ca Ca2 18 0.0682 0.5214 0.3597 1.0
Ca Ca3 18 0.1768 0.7905 0.6002 1.0
Ca Ca4 6 0.0000 0.0000 0.3672 1.0
P P5 18 0.0179 0.4890 0.6683 1.0
P P6 18 0.1508 0.3455 0.8993 1.0
P P7 6 0.0000 0.0000 0.1348 1.0
O O8 18 0.0076 0.8643 0.6213 1.0
O O9 18 0.0163 0.2337 0.4895 1.0
O O10 18 0.0209 0.7345 0.7447 1.0
O O11 18 0.0491 0.4761 0.7080 1.0
O O12 18 0.0594 0.3873 0.6474 1.0
O O13 18 0.0777 0.1809 0.9091 1.0
O O14 18 0.1222 0.6977 0.9174 1.0
O O15 18 0.1738 0.3704 0.8588 1.0
O O16 18 0.1850 0.0939 0.8274 1.0
O O17 6 0.0000 0.0000 0.1757 1.0
]
|
[0.825,0.597,0.962,0.883,0.593,0.573,0.704,0.881,0.72,0.749,0.948,0.739,0.338,0.996,0.934,0.784,0.754,0.972,0.956,0.954,1.0,0.898,0.227,0.215,0.197,0.19,0.156,0.133,0.121,0.112,0.107,0.097,0.087,0.075,0.07,0.07,0.069,0.066,0.063,0.058]
|
COD
|
2020009
|
KNdS2
|
data_[K3Nd3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1626]
_cell_length_b [4.1626]
_cell_length_c [21.8996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KNdS2]
_chemical_formula_sum '[K3 Nd3 S6]'
_cell_volume [328.6217]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1.0
Nd Nd1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2359 1.0
]
|
[0.583,0.767,0.904,0.9,0.873,0.423,0.87,0.594,0.289,0.612,0.943,0.822,0.861,-100,-100,-100,-100,-100,-100,-100,1.0,0.784,0.614,0.387,0.272,0.234,0.19,0.161,0.16,0.116,0.113,0.085,0.072,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2201500
|
C4H14Br4N2Sn
|
data_[Sn2H28C8Br8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [6.5920]
_cell_length_b [12.0290]
_cell_length_c [8.3260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH14C4(Br2N)2]
_chemical_formula_sum '[Sn2 H28 C8 Br8 N4]'
_cell_volume [656.4563]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.1171 0.0833 0.3776 1.0
H H2 4 0.1892 0.2359 0.1551 1.0
H H3 4 0.2411 0.5271 0.8665 1.0
H H4 4 0.3480 0.1983 0.0387 1.0
H H5 4 0.3559 0.0851 0.4081 1.0
H H6 4 0.3651 0.0337 0.1488 1.0
H H7 4 0.4155 0.2115 0.2240 1.0
C C8 4 0.2406 0.0515 0.3464 1.0
C C9 4 0.3060 0.1898 0.1449 1.0
Br Br10 4 0.1603 0.6895 0.5803 1.0
Br Br11 4 0.2480 0.0182 0.7807 1.0
N N12 4 0.2523 0.0720 0.1709 1.0
]
|
[0.345,0.442,0.307,0.567,0.675,0.486,0.754,0.416,0.364,0.702,0.622,0.222,0.559,0.34,0.144,0.218,0.401,0.565,0.15,0.41,1.0,0.974,0.783,0.716,0.64,0.613,0.576,0.562,0.557,0.546,0.545,0.543,0.517,0.503,0.498,0.478,0.464,0.457,0.43,0.405]
|
COD
|
1560930
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7510]
_cell_length_b [8.8940]
_cell_length_c [12.8370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [999.1216]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2230 0.1898 0.9998 1.0
P P1 4 0.0022 0.5024 0.2980 1.0
P P2 4 0.1852 0.7448 0.5000 1.0
P P3 4 0.2630 0.5486 0.8350 1.0
P P4 4 0.2635 0.5492 0.1649 1.0
P P5 4 0.4986 0.0007 0.8276 1.0
O O6 4 0.0312 0.6885 0.0026 1.0
O O7 4 0.0861 0.1176 0.1516 1.0
O O8 4 0.0892 0.1159 0.8549 1.0
O O9 4 0.1032 0.5861 0.7834 1.0
O O10 4 0.1151 0.5862 0.2224 1.0
O O11 4 0.2095 0.5824 0.5003 1.0
O O12 4 0.2670 0.1026 0.3851 1.0
O O13 4 0.2775 0.0890 0.6119 1.0
O O14 4 0.2844 0.6907 0.0966 1.0
O O15 4 0.2854 0.6867 0.9079 1.0
O O16 4 0.3853 0.5853 0.2507 1.0
O O17 4 0.3888 0.5803 0.7560 1.0
O O18 4 0.4128 0.1164 0.8834 1.0
O O19 4 0.4239 0.1208 0.1181 1.0
]
|
[0.273,0.225,0.469,0.572,0.669,0.524,0.524,0.669,0.479,0.638,0.479,0.706,0.914,0.914,0.658,0.472,0.472,0.897,0.383,0.318,1.0,0.825,0.759,0.728,0.658,0.639,0.63,0.624,0.557,0.542,0.512,0.511,0.506,0.468,0.45,0.435,0.432,0.412,0.39,0.389]
|
COD
|
2100521
|
C6D7NO
|
data_[H112C96N16O16]
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 [Fddd]
_cell_length_a [10.2367]
_cell_length_b [12.1382]
_cell_length_c [19.5676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [H7C6NO]
_chemical_formula_sum '[H112 C96 N16 O16]'
_cell_volume [2431.3743]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 32 0.0375 0.0673 0.9252 0.5
H H1 32 0.0504 0.0610 0.0748 0.5
H H2 32 0.0879 0.0063 0.9252 0.5
H H3 32 0.1203 0.1353 0.6912 1.0
H H4 32 0.1238 0.1081 0.4315 1.0
C C5 32 0.0681 0.0765 0.7214 1.0
C C6 32 0.0693 0.0779 0.7931 1.0
C C7 16 0.0000 0.0000 0.0931 1.0
C C8 16 0.0000 0.0000 0.1687 1.0
N N9 16 0.0000 0.0000 0.3114 1.0
O O10 16 0.0000 0.0000 0.3802 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
|
1542454
|
C6H6BrN
|
data_[H12C12Br2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1889]
_cell_length_b [6.6140]
_cell_length_c [7.8350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H6C6BrN]
_chemical_formula_sum '[H12 C12 Br2 N2]'
_cell_volume [320.1138]
_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 0.0560 0.6300 0.2860 1.0
H H1 2 0.0271 0.7500 0.6225 1.0
H H2 2 0.2427 0.7500 0.8799 1.0
H H3 2 0.2490 0.7500 0.2060 1.0
H H4 2 0.4270 0.2500 0.6323 1.0
C C5 2 0.1485 0.7500 0.2979 1.0
C C6 2 0.1805 0.7500 0.6210 1.0
C C7 2 0.2789 0.7500 0.4652 1.0
C C8 2 0.3059 0.7500 0.7724 1.0
C C9 2 0.4724 0.2500 0.2391 1.0
C C10 2 0.4962 0.2500 0.5274 1.0
Br Br11 2 0.2896 0.2500 0.0321 1.0
N N12 2 0.3705 0.2500 0.3819 1.0
]
|
[0.299,0.248,0.617,0.489,0.328,0.545,0.499,0.321,0.582,0.452,0.338,0.343,0.823,0.522,0.553,0.252,0.355,0.443,0.382,0.257,1.0,0.537,0.32,0.298,0.276,0.246,0.23,0.206,0.2,0.2,0.186,0.182,0.179,0.177,0.173,0.159,0.155,0.154,0.153,0.147]
|
COD
|
2208840
|
C9H8N2O
|
data_[H16C18N4O2]
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 [5.7270]
_cell_length_b [7.1020]
_cell_length_c [10.3220]
_cell_angle_alpha [95.4930]
_cell_angle_beta [94.1590]
_cell_angle_gamma [108.9600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C9N2O]
_chemical_formula_sum '[H16 C18 N4 O2]'
_cell_volume [392.8257]
_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 0.0527 0.8434 0.0356 1.0
H H1 2 0.0698 0.2987 0.5340 1.0
H H2 2 0.1843 0.0177 0.8389 1.0
H H3 2 0.2404 0.0866 0.6278 1.0
H H4 2 0.3266 0.5748 0.0565 1.0
H H5 2 0.3431 0.7959 0.6738 1.0
H H6 2 0.3701 0.1268 0.3357 1.0
H H7 2 0.4632 0.6658 0.5879 1.0
C C8 2 0.0287 0.8146 0.1206 1.0
C C9 2 0.0451 0.2714 0.6192 1.0
C C10 2 0.0972 0.6420 0.3058 1.0
C C11 2 0.1110 0.1035 0.8038 1.0
C C12 2 0.1322 0.6868 0.1781 1.0
C C13 2 0.1457 0.1460 0.6758 1.0
C C14 2 0.3180 0.4756 0.2311 1.0
C C15 2 0.4727 0.3449 0.2183 1.0
C C16 2 0.4873 0.7565 0.6667 1.0
N N17 2 0.2149 0.5080 0.3372 1.0
N N18 2 0.2748 0.5778 0.1326 1.0
O O19 2 0.4383 0.6752 0.8837 1.0
]
|
[0.302,0.275,0.193,0.623,0.148,0.39,0.557,0.216,0.292,0.39,0.272,0.401,0.371,0.499,0.559,0.356,0.427,0.368,0.166,0.362,1.0,0.377,0.276,0.14,0.124,0.107,0.107,0.086,0.08,0.068,0.057,0.056,0.056,0.055,0.052,0.052,0.05,0.049,0.047,0.047]
|
COD
|
2222538
|
C10H12N4O
|
data_[H24C20N8O2]
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/c]
_cell_length_a [12.0060]
_cell_length_b [6.5806]
_cell_length_c [6.9140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H12C10N4O]
_chemical_formula_sum '[H24 C20 N8 O2]'
_cell_volume [527.0097]
_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 0.0287 0.3154 0.5448 1.0
H H1 4 0.1152 0.0027 0.4393 1.0
H H2 4 0.1862 0.4418 0.1702 1.0
H H3 4 0.3398 0.1158 0.9592 1.0
H H4 4 0.3597 0.4038 0.6372 1.0
H H5 4 0.4870 0.3420 0.3430 1.0
C C6 4 0.1062 0.2950 0.5509 1.0
C C7 4 0.1546 0.1206 0.4909 1.0
C C8 4 0.1938 0.4295 0.6197 1.0
C C9 4 0.2711 0.1547 0.5221 1.0
C C10 4 0.3587 0.0191 0.4924 1.0
N N11 4 0.2931 0.3464 0.6029 1.0
N N12 4 0.4646 0.0808 0.5110 1.0
O O13 2 0.5000 0.4090 0.2500 1.0
]
|
[0.17,0.241,0.295,0.253,0.241,0.227,0.357,0.227,0.796,0.457,0.149,0.333,0.329,0.41,0.717,0.301,0.452,0.507,0.611,0.375,1.0,0.827,0.591,0.46,0.4,0.269,0.243,0.235,0.199,0.174,0.151,0.128,0.122,0.117,0.114,0.111,0.095,0.089,0.077,0.07]
|
COD
|
2230551
|
C18H18O5
|
data_[H36C36O10]
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 [15.3090]
_cell_length_b [4.5653]
_cell_length_c [11.8332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H18C18O5]
_chemical_formula_sum '[H36 C36 O10]'
_cell_volume [759.8457]
_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 0.0095 0.1751 0.2356 1.0
H H1 4 0.0298 0.7767 0.1288 1.0
H H2 4 0.0303 0.9059 0.7163 1.0
H H3 4 0.0553 0.3645 0.6341 1.0
H H4 4 0.0556 0.3920 0.4353 1.0
H H5 4 0.0936 0.4503 0.0317 1.0
H H6 4 0.1730 0.8561 0.6569 1.0
H H7 4 0.2136 0.1144 0.0313 1.0
H H8 4 0.2354 0.1791 0.5586 1.0
C C9 4 0.0034 0.2542 0.4030 1.0
C C10 4 0.0166 0.0616 0.3080 1.0
C C11 4 0.0890 0.6923 0.1717 1.0
C C12 4 0.1278 0.4969 0.1140 1.0
C C13 4 0.1408 0.7593 0.2955 1.0
C C14 4 0.2161 0.3700 0.1762 1.0
C C15 4 0.2303 0.6328 0.3592 1.0
C C16 4 0.2324 0.9399 0.6996 1.0
C C17 4 0.2465 0.6644 0.8887 1.0
O O18 4 0.1108 0.9413 0.3630 1.0
O O19 4 0.1682 0.5537 0.8474 1.0
O O20 2 0.0000 0.0762 0.5000 1.0
]
|
[0.46,0.781,0.808,0.692,0.366,0.34,0.303,0.848,0.995,0.181,0.397,0.683,0.638,0.559,0.477,0.227,0.965,0.95,0.708,0.66,1.0,0.714,0.603,0.542,0.5,0.484,0.401,0.341,0.315,0.312,0.257,0.208,0.197,0.19,0.181,0.176,0.169,0.137,0.137,0.095]
|
COD
|
2236704
|
DyNi3
|
data_[Dy9Ni27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9660]
_cell_length_b [4.9660]
_cell_length_c [24.3700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [DyNi3]
_chemical_formula_sum '[Dy9 Ni27]'
_cell_volume [520.4747]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6 0.0000 0.0000 0.1392 1.0
Dy Dy1 3 0.0000 0.0000 0.0000 1.0
Ni Ni2 18 0.0008 0.5004 0.9181 1.0
Ni Ni3 6 0.0000 0.0000 0.3331 1.0
Ni Ni4 3 -0.0000 -0.0000 0.5000 1.0
]
|
[0.468,0.63,0.735,0.634,0.899,0.421,0.771,0.652,0.722,0.772,0.367,0.307,0.914,0.634,0.986,-100,-100,-100,-100,-100,1.0,0.985,0.575,0.288,0.284,0.053,0.052,0.02,0.01,0.008,0.007,0.005,0.004,0.003,0.001,-100,-100,-100,-100,-100]
|
COD
|
2206506
|
C7H4Br2O
|
data_[H8C14Br4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.0100]
_cell_length_b [14.8290]
_cell_length_c [6.1110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H4C7Br2O]
_chemical_formula_sum '[H8 C14 Br4 O2]'
_cell_volume [362.7932]
_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 0.3833 0.6769 0.8481 1.0
H H1 4 0.4363 0.0843 0.4069 1.0
C C2 4 0.2383 0.1645 0.6136 1.0
C C3 4 0.4002 0.1454 0.4314 1.0
C C4 4 0.4756 0.7044 0.7290 1.0
C C5 2 0.1221 0.2500 0.7057 1.0
Br Br6 4 0.1213 0.0636 0.7860 1.0
O O7 2 0.0639 0.7500 0.1426 1.0
]
|
[0.499,0.873,0.133,0.319,0.903,0.508,0.949,0.281,0.66,0.311,0.422,0.508,0.931,0.572,0.585,0.537,0.474,0.749,0.247,0.718,1.0,0.847,0.847,0.842,0.787,0.748,0.728,0.703,0.693,0.673,0.673,0.658,0.644,0.629,0.624,0.614,0.614,0.589,0.564,0.564]
|
COD
|
2011816
|
C8H4CuN2O4
|
data_[Cu4H16C32N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3003]
_cell_length_b [6.8114]
_cell_length_c [15.6135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuH4C8(NO2)2]
_chemical_formula_sum '[Cu4 H16 C32 N8 O16]'
_cell_volume [776.3854]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0652 0.7500 0.6755 1.0
H H1 8 0.0050 0.0819 0.5599 1.0
H H2 8 0.1616 0.0808 0.7985 1.0
C C3 8 0.0377 0.1485 0.6096 1.0
C C4 8 0.1291 0.1478 0.7489 1.0
C C5 4 0.0129 0.7500 0.9927 1.0
C C6 4 0.0257 0.2500 0.1393 1.0
C C7 4 0.1368 0.7500 0.9155 1.0
C C8 4 0.1440 0.2500 0.0671 1.0
N N9 8 0.0832 0.0462 0.6789 1.0
O O10 4 0.0348 0.7500 0.0702 1.0
O O11 4 0.0720 0.2500 0.2185 1.0
O O12 4 0.1824 0.7500 0.5614 1.0
O O13 4 0.1956 0.2500 0.4060 1.0
]
|
[0.648,0.692,0.873,0.784,0.711,0.815,0.503,0.509,0.486,0.748,0.456,0.807,0.778,0.4,0.621,0.745,0.606,0.926,0.619,0.856,1.0,0.941,0.89,0.887,0.886,0.767,0.757,0.678,0.647,0.641,0.64,0.636,0.587,0.578,0.545,0.53,0.521,0.505,0.504,0.497]
|
COD
|
2208295
|
C4CoHgN4Se4
|
data_[Co2Hg2C8Se8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Hg 2.0000 1.5000 1.2450
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 [I-4]
_cell_length_a [11.2810]
_cell_length_b [11.2810]
_cell_length_c [4.6207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [CoHgC4(SeN)4]
_chemical_formula_sum '[Co2 Hg2 C8 Se8 N8]'
_cell_volume [588.0347]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.5000 0.2500 1.0
Hg Hg1 2 0.0000 0.0000 0.0000 1.0
C C2 8 0.0770 0.2837 0.8830 1.0
Se Se3 8 0.1236 0.1529 0.6817 1.0
N N4 8 0.0487 0.3636 0.0130 1.0
]
|
[0.29,0.567,0.727,0.597,0.591,0.701,0.674,0.787,0.395,0.424,0.901,0.395,0.853,0.778,0.648,0.384,0.674,0.735,0.98,0.247,1.0,0.855,0.695,0.634,0.617,0.607,0.607,0.522,0.507,0.482,0.473,0.447,0.427,0.417,0.41,0.398,0.389,0.371,0.358,0.357]
|
COD
|
2201772
|
Cl4GaK
|
data_[K4Ga4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2230]
_cell_length_b [10.4377]
_cell_length_c [11.4585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KGaCl4]
_chemical_formula_sum '[K4 Ga4 Cl16]'
_cell_volume [701.4456]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0064 0.6957 0.1980 1.0
Ga Ga1 4 0.4283 0.5524 0.6846 1.0
Cl Cl2 4 0.2057 0.0799 0.6713 1.0
Cl Cl3 4 0.2674 0.7192 0.5487 1.0
Cl Cl4 4 0.2896 0.5356 0.8088 1.0
Cl Cl5 4 0.3723 0.1214 0.0645 1.0
]
|
[0.687,0.572,0.356,0.253,0.264,0.315,0.449,0.285,0.591,0.528,0.322,0.597,0.712,0.46,0.804,0.635,0.417,0.316,0.626,0.665,1.0,0.878,0.744,0.709,0.676,0.672,0.622,0.621,0.609,0.606,0.596,0.563,0.556,0.543,0.53,0.51,0.501,0.466,0.452,0.425]
|
COD
|
2240385
|
H2Mn2O9P2Zn
|
data_[Mn8Zn4P8H8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1784]
_cell_length_b [10.1741]
_cell_length_c [9.4180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2ZnP2H2O9]
_chemical_formula_sum '[Mn8 Zn4 P8 H8 O36]'
_cell_volume [690.1738]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2618 0.1169 0.2812 1.0
Mn Mn1 4 0.4206 0.1412 0.0342 1.0
Zn Zn2 4 0.0643 0.6203 0.9382 1.0
P P3 4 0.0217 0.6744 0.6361 1.0
P P4 4 0.3773 0.0846 0.6729 1.0
H H5 4 0.2062 0.5969 0.3269 1.0
H H6 4 0.2953 0.6203 0.5077 1.0
O O7 4 0.0299 0.2272 0.2672 1.0
O O8 4 0.1108 0.5591 0.7567 1.0
O O9 4 0.1529 0.1319 0.0169 1.0
O O10 4 0.1624 0.7331 0.5897 1.0
O O11 4 0.1738 0.0330 0.5917 1.0
O O12 4 0.3072 0.5857 0.4258 1.0
O O13 4 0.3941 0.1843 0.8011 1.0
O O14 4 0.4150 0.1508 0.5445 1.0
O O15 4 0.4903 0.0322 0.2518 1.0
]
|
[0.485,0.374,0.58,0.605,0.58,0.311,0.423,0.88,0.291,0.542,0.69,0.41,0.945,0.411,0.811,0.993,0.688,0.287,0.748,0.86,1.0,0.883,0.843,0.778,0.636,0.51,0.479,0.472,0.465,0.444,0.438,0.424,0.378,0.357,0.321,0.317,0.305,0.298,0.297,0.291]
|
COD
|
2108231
|
C2H2O8Pb3
|
data_[Pb9.0006C6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.2475]
_cell_length_b [5.2475]
_cell_length_c [23.6795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pb9.0006C6O24]
_chemical_formula_sum '[Pb9.0006 C6 O24]'
_cell_volume [564.6873]
_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
[
Pb Pb0 18 0.0836 0.1671 0.9988 0.1667
Pb Pb1 6 0.0000 0.0000 0.2151 1.0
C C2 6 0.0000 0.0000 0.4330 1.0
O O3 18 0.0499 0.5249 0.2338 1.0
O O4 6 0.0000 0.0000 0.3114 1.0
]
|
[0.594,0.771,0.518,0.473,0.729,0.646,0.996,0.693,0.65,0.849,0.733,0.996,0.623,0.859,0.954,0.459,0.232,0.694,0.939,0.302,1.0,0.737,0.466,0.42,0.392,0.365,0.3,0.271,0.246,0.238,0.187,0.177,0.165,0.148,0.122,0.115,0.097,0.089,0.088,0.065]
|
COD
|
2014997
|
C7H7N3O4
|
data_[H28C28N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0470]
_cell_length_b [14.4473]
_cell_length_c [10.6730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.5010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7N3O4]
_chemical_formula_sum '[H28 C28 N12 O16]'
_cell_volume [826.2585]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0550 0.2353 0.5820 1.0
H H1 4 0.0580 0.1254 0.5610 1.0
H H2 4 0.2183 0.6069 0.5033 1.0
H H3 4 0.2970 0.1768 0.7220 1.0
H H4 4 0.3209 0.2168 0.0149 1.0
H H5 4 0.4610 0.6350 0.2390 1.0
H H6 4 0.4840 0.5232 0.7560 1.0
C C7 4 0.1122 0.0091 0.8632 1.0
C C8 4 0.1141 0.1752 0.6375 1.0
C C9 4 0.1354 0.1061 0.8634 1.0
C C10 4 0.2443 0.5396 0.5095 1.0
C C11 4 0.2971 0.1511 0.0127 1.0
C C12 4 0.4001 0.0074 0.1580 1.0
C C13 4 0.4285 0.1026 0.1598 1.0
N N14 4 0.0112 0.1606 0.7175 1.0
N N15 4 0.0510 0.0441 0.2911 1.0
N N16 4 0.2281 0.6845 0.8629 1.0
O O17 4 0.0311 0.1280 0.2830 1.0
O O18 4 0.1995 0.0029 0.4208 1.0
O O19 4 0.3105 0.6703 0.7920 1.0
O O20 4 0.3457 0.7205 0.9996 1.0
]
|
[0.281,0.155,0.377,0.771,0.576,0.431,0.501,0.378,0.519,0.424,0.516,0.634,0.229,0.283,0.683,0.594,0.182,0.636,0.503,0.335,1.0,0.483,0.353,0.348,0.327,0.273,0.253,0.209,0.172,0.134,0.126,0.103,0.103,0.103,0.098,0.093,0.09,0.09,0.087,0.084]
|
COD
|
2018597
|
C6H7NO2S
|
data_[H28C24S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8120]
_cell_length_b [14.3729]
_cell_length_c [9.9178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C6SNO2]
_chemical_formula_sum '[H28 C24 S4 N4 O8]'
_cell_volume [684.2368]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0400 0.0538 0.2600 1.0
H H1 4 0.0570 0.6058 0.5890 1.0
H H2 4 0.0970 0.0080 0.6470 1.0
H H3 4 0.1110 0.2486 0.7200 1.0
H H4 4 0.2560 0.5241 0.2700 1.0
H H5 4 0.2750 0.6064 0.6960 1.0
H H6 4 0.3560 0.5828 0.5590 1.0
C C7 4 0.1226 0.5428 0.2008 1.0
C C8 4 0.2247 0.6271 0.1315 1.0
C C9 4 0.2407 0.6212 0.6104 1.0
C C10 4 0.2919 0.7220 0.5860 1.0
C C11 4 0.3537 0.2145 0.0968 1.0
C C12 4 0.4659 0.7392 0.9972 1.0
S S13 4 0.4581 0.6196 0.0090 1.0
N N14 4 0.1554 0.7130 0.1610 1.0
O O15 4 0.2103 0.2238 0.6644 1.0
O O16 4 0.3389 0.1308 0.1097 1.0
]
|
[0.247,0.505,0.199,0.856,0.328,0.923,0.304,0.205,0.137,0.44,0.427,0.543,0.328,0.345,0.469,0.619,0.441,0.908,0.923,0.871,1.0,0.28,0.267,0.224,0.179,0.148,0.142,0.124,0.112,0.105,0.104,0.103,0.102,0.1,0.1,0.088,0.088,0.086,0.085,0.084]
|
COD
|
2215031
|
C8H5Cl4NO
|
data_[H20C32N4Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.8980]
_cell_length_b [10.3100]
_cell_length_c [9.2120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8NCl4O]
_chemical_formula_sum '[H20 C32 N4 Cl16 O4]'
_cell_volume [1053.3315]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0030 0.6998 0.4483 1.0
H H1 4 0.1740 0.7200 0.9800 1.0
H H2 4 0.2932 0.5140 0.2828 1.0
H H3 4 0.3670 0.7446 0.9780 1.0
H H4 4 0.4901 0.0567 0.8732 1.0
C C5 4 0.0002 0.7307 0.5475 1.0
C C6 4 0.1198 0.7060 0.1425 1.0
C C7 4 0.3114 0.6392 0.1238 1.0
C C8 4 0.3476 0.5471 0.2409 1.0
C C9 4 0.3922 0.6851 0.0593 1.0
C C10 4 0.4526 0.0531 0.2659 1.0
C C11 4 0.4653 0.5052 0.2945 1.0
C C12 4 0.4900 0.1426 0.3846 1.0
N N13 4 0.1926 0.6887 0.0630 1.0
Cl Cl14 4 0.0244 0.0990 0.8468 1.0
Cl Cl15 4 0.1136 0.1523 0.4878 1.0
Cl Cl16 4 0.3048 0.0019 0.1907 1.0
Cl Cl17 4 0.3909 0.2055 0.4640 1.0
O O18 4 0.1431 0.6745 0.2774 1.0
]
|
[0.262,0.302,0.202,0.477,0.284,0.674,0.342,0.335,0.437,0.593,0.327,0.508,0.674,0.173,0.565,0.402,0.36,0.688,0.258,0.453,1.0,0.804,0.707,0.629,0.456,0.41,0.404,0.36,0.35,0.345,0.332,0.307,0.289,0.259,0.257,0.251,0.25,0.25,0.243,0.241]
|
COD
|
2237489
|
C8H6N2O3S
|
data_[H24C32S4N8O12]
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 [5.4114]
_cell_length_b [10.7602]
_cell_length_c [15.1837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H6C8SN2O3]
_chemical_formula_sum '[H24 C32 S4 N8 O12]'
_cell_volume [884.1126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0225 0.2887 0.7660 1.0
H H1 4 0.0651 0.0304 0.8760 1.0
H H2 4 0.1289 0.7708 0.6468 1.0
H H3 4 0.1443 0.8630 0.1566 1.0
H H4 4 0.1622 0.2929 0.4372 1.0
H H5 4 0.2034 0.3750 0.5767 1.0
C C6 4 0.0546 0.3549 0.4559 1.0
C C7 4 0.0795 0.4039 0.5395 1.0
C C8 4 0.0809 0.9964 0.9320 1.0
C C9 4 0.0960 0.8278 0.6949 1.0
C C10 4 0.1293 0.8971 0.1005 1.0
C C11 4 0.1763 0.1488 0.2427 1.0
C C12 4 0.2094 0.0102 0.5738 1.0
C C13 4 0.2357 0.9628 0.4885 1.0
S S14 4 0.0377 0.4723 0.8495 1.0
N N15 4 0.0001 0.6300 0.2194 1.0
N N16 4 0.0649 0.8683 0.4559 1.0
O O17 4 0.0137 0.5661 0.7783 1.0
O O18 4 0.0781 0.8377 0.3788 1.0
O O19 4 0.0834 0.3246 0.9918 1.0
]
|
[0.545,0.672,0.653,0.653,0.607,0.607,0.46,0.5,0.577,0.577,0.46,0.597,0.579,0.597,0.602,0.37,0.37,0.486,0.495,0.495,1.0,0.988,0.864,0.861,0.808,0.786,0.711,0.71,0.705,0.7,0.689,0.688,0.681,0.677,0.675,0.674,0.665,0.649,0.588,0.579]
|
COD
|
2018149
|
C11H8N2
|
data_[H32C44N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.8272]
_cell_length_b [9.8245]
_cell_length_c [14.3943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C11N2]
_chemical_formula_sum '[H32 C44 N8]'
_cell_volume [824.0640]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.6942 0.7228 1.0
H H1 4 0.0279 0.1185 0.9657 1.0
H H2 4 0.0703 0.4891 0.2648 1.0
H H3 4 0.0865 0.9140 0.5979 1.0
H H4 4 0.0930 0.9360 0.8220 1.0
H H5 4 0.1804 0.3316 0.3756 1.0
H H6 4 0.1851 0.1033 0.5075 1.0
H H7 4 0.2324 0.6946 0.4234 1.0
C C8 4 0.0174 0.4471 0.9477 1.0
C C9 4 0.0325 0.9173 0.2205 1.0
C C10 4 0.0357 0.3239 0.3456 1.0
C C11 4 0.0415 0.0593 0.4990 1.0
C C12 4 0.1135 0.6064 0.0673 1.0
C C13 4 0.1137 0.7181 0.1330 1.0
C C14 4 0.1149 0.5735 0.5257 1.0
C C15 4 0.1184 0.1890 0.7459 1.0
C C16 4 0.1739 0.2875 0.6805 1.0
C C17 4 0.1740 0.4606 0.5787 1.0
C C18 4 0.2302 0.3820 0.9606 1.0
N N19 4 0.0468 0.3958 0.6475 1.0
N N20 4 0.2367 0.9135 0.2657 1.0
]
|
[0.288,0.229,0.335,0.24,0.208,0.243,0.285,0.551,0.383,0.624,0.342,0.218,0.406,0.297,0.275,0.196,0.719,0.496,0.943,0.2,1.0,0.728,0.542,0.467,0.435,0.401,0.314,0.289,0.263,0.235,0.215,0.19,0.187,0.179,0.172,0.155,0.148,0.14,0.14,0.14]
|
COD
|
2014964
|
O9Se3Tl2
|
data_[Tl8Se12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5666]
_cell_length_b [11.2194]
_cell_length_c [16.8605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2(SeO3)3]
_chemical_formula_sum '[Tl8 Se12 O36]'
_cell_volume [853.0617]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.1200 0.5608 0.7946 1.0
Tl Tl1 4 0.3923 0.1496 0.1249 1.0
Se Se2 4 0.1903 0.0565 0.9108 1.0
Se Se3 4 0.2658 0.1043 0.5460 1.0
Se Se4 4 0.3761 0.6787 0.1892 1.0
O O5 4 0.0607 0.6081 0.1597 1.0
O O6 4 0.0932 0.5895 0.3902 1.0
O O7 4 0.1013 0.1241 0.8183 1.0
O O8 4 0.1342 0.1662 0.6272 1.0
O O9 4 0.3355 0.7414 0.7755 1.0
O O10 4 0.4112 0.2363 0.5192 1.0
O O11 4 0.4286 0.0697 0.2516 1.0
O O12 4 0.4362 0.5272 0.9102 1.0
O O13 4 0.4373 0.5337 0.5823 1.0
]
|
[0.441,0.568,0.582,0.31,0.359,0.28,0.522,0.726,0.585,0.852,0.484,0.317,0.749,0.516,0.665,0.292,0.51,0.781,0.803,0.479,1.0,0.647,0.624,0.597,0.52,0.503,0.482,0.423,0.422,0.408,0.36,0.354,0.352,0.348,0.342,0.332,0.316,0.305,0.305,0.299]
|
COD
|
2242297
|
C6H12ClN
|
data_[H48C24N4Cl4]
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 [Cmc2_1]
_cell_length_a [9.1532]
_cell_length_b [8.7029]
_cell_length_c [8.7336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [H12C6NCl]
_chemical_formula_sum '[H48 C24 N4 Cl4]'
_cell_volume [695.7132]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1231 0.4137 0.9176 1.0
H H1 8 0.1231 0.4790 0.0864 1.0
H H2 8 0.1233 0.1345 0.2956 1.0
H H3 8 0.1233 0.3157 0.3078 1.0
H H4 8 0.2205 0.2040 0.0547 1.0
H H5 4 0.0000 0.0510 0.0480 1.0
H H6 4 0.0000 0.1530 0.9140 1.0
C C7 8 0.0848 0.3992 0.0202 1.0
C C8 8 0.0850 0.2285 0.2514 1.0
C C9 8 0.1223 0.2401 0.0813 1.0
N N10 4 0.0000 0.1461 0.0134 1.0
Cl Cl11 4 0.0000 0.1827 0.6579 1.0
]
|
[0.314,0.314,0.226,0.413,0.413,0.513,0.63,0.39,0.39,0.63,0.876,0.876,0.526,0.526,0.866,0.39,0.39,0.75,0.75,0.713,1.0,0.819,0.636,0.409,0.404,0.378,0.283,0.28,0.28,0.28,0.243,0.241,0.241,0.235,0.224,0.184,0.183,0.175,0.174,0.153]
|
COD
|
2104285
|
C8Cl4N2
|
data_[C23.9999N5.9999Cl12.0001]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.2473]
_cell_length_b [9.2473]
_cell_length_c [9.9590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [C23.9999N5.9999Cl12.0001]
_chemical_formula_sum '[C23.9999 N5.9999 Cl12.0001]'
_cell_volume [737.5242]
_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
[
C C0 18 0.0212 0.5106 0.3386 0.3333
C C1 18 0.0871 0.1742 0.0004 1.0
N N2 18 0.0848 0.1696 0.6750 0.3333
Cl Cl3 18 0.0546 0.5273 0.3262 0.6667
]
|
[0.544,0.483,0.369,0.736,0.59,0.855,0.615,0.714,0.99,0.884,0.266,0.919,0.369,0.919,0.774,0.997,0.698,0.774,0.891,0.948,1.0,0.946,0.828,0.74,0.634,0.548,0.537,0.532,0.472,0.42,0.368,0.364,0.351,0.291,0.244,0.242,0.239,0.177,0.17,0.148]
|
COD
|
2235729
|
C8H8N2OS
|
data_[H64C64S8N16O8]
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 [6.6997]
_cell_length_b [16.6490]
_cell_length_c [15.0600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H8C8SN2O]
_chemical_formula_sum '[H64 C64 S8 N16 O8]'
_cell_volume [1679.8422]
_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 0.1464 0.5442 0.0525 1.0
H H1 8 0.1640 0.0595 0.3274 1.0
H H2 8 0.1805 0.0290 0.1160 1.0
H H3 8 0.1867 0.0153 0.8214 1.0
H H4 8 0.1964 0.1630 0.4290 1.0
H H5 8 0.2027 0.1968 0.2162 1.0
H H6 8 0.2068 0.5340 0.4122 1.0
H H7 8 0.2108 0.2038 0.9789 1.0
C C8 8 0.0351 0.6741 0.9125 1.0
C C9 8 0.0519 0.6682 0.3524 1.0
C C10 8 0.1036 0.2168 0.1768 1.0
C C11 8 0.1093 0.2046 0.6465 1.0
C C12 8 0.1490 0.0639 0.6003 1.0
C C13 8 0.1894 0.7237 0.9398 1.0
C C14 8 0.1982 0.6972 0.4101 1.0
C C15 8 0.2074 0.5380 0.3473 1.0
S S16 8 0.2170 0.6297 0.6708 1.0
N N17 8 0.0080 0.5943 0.9382 1.0
N N18 8 0.2122 0.5118 0.0882 1.0
O O19 8 0.0501 0.5907 0.3192 1.0
]
|
[0.608,0.309,0.626,0.47,0.805,0.389,0.613,0.2,0.764,0.411,0.458,0.432,0.13,0.402,0.695,0.786,0.502,0.675,0.635,0.23,1.0,0.498,0.405,0.404,0.203,0.192,0.152,0.148,0.146,0.139,0.135,0.134,0.128,0.127,0.125,0.115,0.11,0.108,0.106,0.102]
|
COD
|
2243590
|
IOTl3
|
data_[Tl6I2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.1512]
_cell_length_b [7.1512]
_cell_length_c [6.3639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Tl3IO]
_chemical_formula_sum '[Tl6 I2 O2]'
_cell_volume [281.8460]
_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 6 0.1608 0.3216 0.2500 1.0
I I1 2 0.3333 0.6667 0.7500 1.0
O O2 2 0.0000 0.0000 0.0000 1.0
]
|
[0.32,0.747,0.427,0.663,0.99,0.73,0.772,0.567,0.32,0.915,0.663,0.915,0.93,0.974,0.591,0.615,0.159,0.592,0.73,0.914,1.0,0.724,0.667,0.663,0.57,0.493,0.424,0.206,0.193,0.133,0.133,0.12,0.025,0.019,0.013,0.013,0.012,0.011,0.011,0.01]
|
COD
|
2109090
|
C2H5I
|
data_[H20C8I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4335]
_cell_length_b [9.4863]
_cell_length_c [7.6002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C2I]
_chemical_formula_sum '[H20 C8 I4]'
_cell_volume [331.7115]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0521 0.5798 0.8153 1.0
H H1 4 0.1073 0.6622 0.1584 1.0
H H2 4 0.1213 0.1926 0.2804 1.0
H H3 4 0.1453 0.2303 0.9715 1.0
H H4 4 0.3067 0.6869 0.9428 1.0
C C5 4 0.0127 0.2332 0.3347 1.0
C C6 4 0.1738 0.6496 0.8048 1.0
I I7 4 0.4193 0.5502 0.6928 1.0
]
|
[0.57,0.968,0.754,0.954,0.996,0.556,0.702,0.634,0.665,0.644,0.929,0.968,0.663,0.728,0.448,0.768,0.516,0.388,0.449,0.551,1.0,0.776,0.726,0.716,0.704,0.602,0.532,0.514,0.514,0.493,0.491,0.488,0.481,0.469,0.382,0.38,0.371,0.359,0.322,0.314]
|
COD
|
2224993
|
C6H4BrNO2
|
data_[H16C24Br4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9286]
_cell_length_b [12.9737]
_cell_length_c [12.8570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C6BrNO2]
_chemical_formula_sum '[H16 C24 Br4 N4 O8]'
_cell_volume [650.8331]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2193 0.5673 0.2098 1.0
H H1 4 0.2321 0.0821 0.0065 1.0
H H2 4 0.2563 0.2217 0.4309 1.0
H H3 4 0.4312 0.5137 0.6539 1.0
C C4 4 0.0240 0.7406 0.6822 1.0
C C5 4 0.2287 0.7101 0.2756 1.0
C C6 4 0.3069 0.6058 0.2698 1.0
C C7 4 0.3563 0.7384 0.8676 1.0
C C8 4 0.3724 0.1146 0.0622 1.0
C C9 4 0.4889 0.0572 0.1493 1.0
Br Br10 4 0.2664 0.5977 0.8936 1.0
N N11 4 0.4501 0.2157 0.0529 1.0
O O12 4 0.0225 0.6488 0.6647 1.0
O O13 4 0.1485 0.1912 0.3796 1.0
]
|
[0.296,0.305,0.278,0.472,0.291,0.298,0.345,0.358,0.534,0.578,0.365,0.392,0.647,0.296,0.849,0.611,0.501,0.481,0.434,0.276,1.0,0.574,0.546,0.44,0.43,0.43,0.399,0.399,0.392,0.379,0.339,0.317,0.29,0.287,0.286,0.268,0.257,0.252,0.248,0.239]
|
COD
|
3500059
|
O4PdS
|
data_[Pd2S4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7353]
_cell_length_b [4.9481]
_cell_length_c [4.9466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PdS2O13]
_chemical_formula_sum '[Pd2 S4 O26]'
_cell_volume [151.4311]
_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
[
Pd Pd0 2 0.0000 0.0000 0.0000 1.0
S S1 4 0.0000 0.3730 0.5000 0.492
S S2 4 0.0020 0.5000 0.3750 0.508
O O3 8 0.0020 0.3890 0.9050 0.254
O O4 8 0.0030 0.0860 0.4170 0.246
O O5 8 0.0140 0.3820 0.2180 0.246
O O6 8 0.0200 0.2060 0.3760 0.254
O O7 8 0.1910 0.3910 0.6960 0.254
O O8 8 0.1950 0.4220 0.6690 0.254
O O9 4 0.0020 0.0000 0.3570 1.0
O O10 4 0.0090 0.0000 0.2200 1.0
O O11 4 0.1910 0.5000 0.7980 0.492
O O12 4 0.1980 0.5000 0.5920 0.492
O O13 2 0.0000 0.0000 0.5000 1.0
]
|
[0.283,0.403,0.522,0.53,0.404,0.799,0.744,0.642,0.581,0.256,0.424,0.816,0.54,0.439,0.509,0.723,0.536,0.656,0.665,0.674,1.0,0.848,0.746,0.666,0.65,0.548,0.531,0.437,0.404,0.403,0.401,0.391,0.379,0.365,0.333,0.315,0.306,0.302,0.272,0.271]
|
COD
|
2019540
|
GdNaS2
|
data_[Na3Gd3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0138]
_cell_length_b [4.0138]
_cell_length_c [19.8780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaGdS2]
_chemical_formula_sum '[Na3 Gd3 S6]'
_cell_volume [277.3414]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.0000 1.0
Gd Gd1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2433 1.0
]
|
[0.8,0.824,0.801,0.943,0.454,0.525,0.923,0.983,0.797,0.38,0.587,0.995,0.824,0.801,0.525,0.38,0.797,0.587,-100,-100,1.0,0.988,0.789,0.57,0.501,0.384,0.367,0.353,0.316,0.286,0.277,0.227,0.11,0.074,0.034,0.026,0.025,0.022,-100,-100]
|
COD
|
2105816
|
Al28Si20U16
|
data_[U16Al28Si20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.3471]
_cell_length_b [8.3471]
_cell_length_c [16.8090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [U4Al7Si5]
_chemical_formula_sum '[U16 Al28 Si20]'
_cell_volume [1171.1516]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 16 0.2380 0.2380 0.1189 1.0
Al Al1 16 0.0000 0.2477 0.2597 1.0
Al Al2 8 0.0000 0.5000 0.1337 1.0
Al Al3 4 0.0000 0.0000 0.3768 1.0
Si Si4 8 0.0000 0.2396 0.5000 1.0
Si Si5 8 0.0000 0.3178 0.0000 1.0
Si Si6 4 0.0000 0.0000 0.1517 1.0
]
|
[0.448,0.734,0.204,0.663,0.632,0.909,0.635,0.621,0.856,0.903,0.912,0.981,0.697,0.394,0.61,0.824,0.685,0.741,0.212,0.235,1.0,0.124,0.037,0.025,0.021,0.019,0.009,0.006,0.006,0.002,0.002,0.002,0.001,0.001,0.001,0.001,0.0,0.0,0.0,0.0]
|
COD
|
2214389
|
C9H5N3S
|
data_[H20C36S4N12]
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 [Pna2_1]
_cell_length_a [13.0233]
_cell_length_b [15.9690]
_cell_length_c [3.8690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H5C9SN3]
_chemical_formula_sum '[H20 C36 S4 N12]'
_cell_volume [804.6324]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0594 0.4321 0.3619 1.0
H H1 4 0.0608 0.6874 0.4591 1.0
H H2 4 0.0714 0.2326 0.6975 1.0
H H3 4 0.1634 0.0498 0.3195 1.0
H H4 4 0.1986 0.6260 0.9905 1.0
C C5 4 0.0099 0.2097 0.7745 1.0
C C6 4 0.0645 0.7449 0.4219 1.0
C C7 4 0.1168 0.4559 0.2577 1.0
C C8 4 0.1366 0.8794 0.4288 1.0
C C9 4 0.1508 0.7960 0.5150 1.0
C C10 4 0.1989 0.5688 0.0363 1.0
C C11 4 0.1992 0.4021 0.1722 1.0
C C12 4 0.2152 0.9373 0.5052 1.0
C C13 4 0.2176 0.0239 0.4339 1.0
S S14 4 0.0188 0.8955 0.2408 1.0
N N15 4 0.1154 0.5359 0.2017 1.0
N N16 4 0.1894 0.3186 0.2581 1.0
N N17 4 0.2375 0.7661 0.6794 1.0
]
|
[0.366,0.869,0.669,0.326,0.366,0.897,0.427,0.884,0.855,0.532,0.884,0.64,0.531,0.531,0.956,0.525,0.669,0.503,0.82,0.82,1.0,0.977,0.828,0.796,0.793,0.764,0.747,0.73,0.728,0.723,0.716,0.716,0.707,0.707,0.705,0.705,0.698,0.689,0.68,0.674]
|
COD
|
2226209
|
C7H8BNO3
|
data_[B1H8C7N1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9970]
_cell_length_b [5.3510]
_cell_length_c [7.2967]
_cell_angle_alpha [103.9120]
_cell_angle_beta [98.6900]
_cell_angle_gamma [93.1360]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BH8C7NO3]
_chemical_formula_sum '[B1 H8 C7 N1 O3]'
_cell_volume [186.3644]
_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
[
B B0 2 0.0010 0.2980 0.7108 0.5
H H1 2 0.2112 0.6394 0.5051 0.5
H H2 2 0.2184 0.4584 0.5908 0.5
H H3 2 0.3512 0.1021 0.2661 0.5
H H4 2 0.3529 0.3166 0.0282 0.5
H H5 2 0.3631 0.7763 0.3916 0.5
H H6 2 0.3669 0.6842 0.3510 0.5
H H7 2 0.3670 0.0634 0.2389 0.5
H H8 2 0.3685 0.2776 0.0010 0.5
C C9 2 0.0069 0.8500 0.1318 0.5
C C10 2 0.0096 0.1130 0.8407 0.5
C C11 2 0.0160 0.2560 0.6872 0.5
C C12 2 0.2061 0.0680 0.1647 0.5
C C13 2 0.2070 0.1970 0.0217 0.5
C C14 2 0.2219 0.0290 0.1375 0.5
C C15 2 0.2230 0.1580 0.9943 0.5
N N16 2 0.2120 0.7170 0.4150 0.5
O O17 2 0.2360 0.6660 0.4040 0.5
O O18 2 0.2370 0.3410 0.6560 0.5
O O19 2 0.2430 0.3930 0.6820 0.5
]
|
[0.265,0.307,0.2,0.419,0.424,0.3,0.406,0.837,0.375,0.549,0.536,0.447,0.889,0.572,0.484,0.264,0.813,0.584,0.552,0.935,1.0,0.952,0.315,0.3,0.287,0.273,0.236,0.206,0.201,0.2,0.198,0.19,0.175,0.166,0.147,0.146,0.136,0.135,0.128,0.118]
|
COD
|
2206302
|
C5H4OS3
|
data_[H16C20S12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.0743]
_cell_length_b [11.1540]
_cell_length_c [14.7780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C5S3O]
_chemical_formula_sum '[H16 C20 S12 O4]'
_cell_volume [669.3709]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1883 0.1923 0.5032 1.0
H H1 4 0.2897 0.5716 0.0653 1.0
H H2 4 0.3476 0.0836 0.3888 1.0
H H3 4 0.4875 0.6494 0.9419 1.0
C C4 4 0.1008 0.6287 0.7578 1.0
C C5 4 0.3313 0.6601 0.6011 1.0
C C6 4 0.3568 0.7321 0.1406 1.0
C C7 4 0.4267 0.1926 0.5043 1.0
C C8 4 0.4690 0.6270 0.0808 1.0
S S9 4 0.1740 0.5421 0.6602 1.0
S S10 4 0.2266 0.7197 0.2492 1.0
S S11 4 0.4280 0.6547 0.4886 1.0
O O12 4 0.0221 0.0881 0.6778 1.0
]
|
[0.259,0.313,0.323,0.363,0.301,0.864,0.412,0.504,0.581,0.558,0.586,0.55,0.729,0.302,0.382,0.335,0.562,0.655,0.45,0.176,1.0,0.67,0.623,0.525,0.52,0.512,0.474,0.411,0.398,0.391,0.376,0.364,0.364,0.357,0.357,0.347,0.318,0.318,0.313,0.311]
|
COD
|
2017135
|
C8H8O3
|
data_[H32C32O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1194]
_cell_length_b [13.6690]
_cell_length_c [7.2695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8O3]
_chemical_formula_sum '[H32 C32 O12]'
_cell_volume [706.5514]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0270 0.1902 0.9410 1.0
H H1 4 0.0727 0.0859 0.4333 1.0
H H2 4 0.1600 0.0258 0.2689 1.0
H H3 4 0.2100 0.7072 0.9487 1.0
H H4 4 0.2148 0.0033 0.8927 1.0
H H5 4 0.2730 0.0337 0.4642 1.0
H H6 4 0.3740 0.1808 0.7490 1.0
H H7 4 0.4979 0.0055 0.2418 1.0
C C8 4 0.1892 0.6441 0.4378 1.0
C C9 4 0.1893 0.0683 0.3751 1.0
C C10 4 0.2711 0.7348 0.4115 1.0
C C11 4 0.2742 0.5582 0.3780 1.0
C C12 4 0.2845 0.1593 0.3122 1.0
C C13 4 0.4435 0.7399 0.3302 1.0
C C14 4 0.4442 0.5640 0.2978 1.0
C C15 4 0.4648 0.1539 0.2275 1.0
O O16 4 0.0254 0.6333 0.5223 1.0
O O17 4 0.2065 0.2400 0.3331 1.0
O O18 4 0.4799 0.1706 0.6905 1.0
]
|
[0.2,0.246,0.447,0.433,0.571,0.792,0.272,0.321,0.59,0.894,0.282,0.901,0.436,0.405,0.421,0.469,0.646,0.872,0.138,0.424,1.0,0.261,0.257,0.184,0.175,0.164,0.134,0.129,0.126,0.122,0.116,0.097,0.086,0.082,0.079,0.078,0.073,0.073,0.072,0.071]
|
COD
|
2014024
|
C8H6Ba2O19Zr
|
data_[Ba8Zr4C32O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8301]
_cell_length_b [29.0320]
_cell_length_c [9.2010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2ZrC8O19]
_chemical_formula_sum '[Ba8 Zr4 C32 O76]'
_cell_volume [2220.9634]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0287 0.7500 1.0
Ba Ba1 4 0.0000 0.2291 0.2500 1.0
Zr Zr2 4 0.0000 0.3845 0.7500 1.0
C C3 8 0.0819 0.3227 0.0546 1.0
C C4 8 0.0952 0.3124 0.5819 1.0
C C5 8 0.1779 0.4455 0.6306 1.0
C C6 8 0.2134 0.9432 0.6702 1.0
O O7 8 0.0431 0.4247 0.5739 1.0
O O8 8 0.0776 0.0407 0.0951 1.0
O O9 8 0.1453 0.3039 0.1943 1.0
O O10 8 0.1474 0.3497 0.0006 1.0
O O11 8 0.1506 0.3355 0.7203 1.0
O O12 8 0.1711 0.2843 0.5523 1.0
O O13 8 0.2216 0.4234 0.9000 1.0
O O14 8 0.2248 0.5349 0.0498 1.0
O O15 8 0.2333 0.4438 0.2592 1.0
O O16 4 0.0000 0.1244 0.7500 1.0
]
|
[0.314,0.449,0.98,0.504,0.484,0.314,0.247,0.579,0.504,0.562,0.755,0.738,0.135,0.386,0.272,0.42,0.786,0.408,0.525,0.477,1.0,0.756,0.705,0.681,0.618,0.617,0.611,0.603,0.552,0.505,0.49,0.486,0.475,0.47,0.455,0.392,0.378,0.376,0.376,0.354]
|
COD
|
2204380
|
C7H5ClN2O
|
data_[H20C28N8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4403]
_cell_length_b [3.7390]
_cell_length_c [20.0821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7N2ClO]
_chemical_formula_sum '[H20 C28 N8 Cl4 O4]'
_cell_volume [682.2616]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0604 0.7295 0.3003 1.0
H H1 4 0.1000 0.1183 0.0641 1.0
H H2 4 0.2512 0.2074 0.5886 1.0
H H3 4 0.4648 0.0948 0.7873 1.0
H H4 4 0.4724 0.7043 0.0959 1.0
C C5 4 0.1533 0.6232 0.3212 1.0
C C6 4 0.1917 0.5054 0.3894 1.0
C C7 4 0.2034 0.1379 0.9934 1.0
C C8 4 0.2584 0.5765 0.2854 1.0
C C9 4 0.3295 0.1480 0.9177 1.0
C C10 4 0.3966 0.0731 0.8142 1.0
C C11 4 0.4346 0.1915 0.8829 1.0
N N12 4 0.1137 0.5105 0.4394 1.0
N N13 4 0.1825 0.1887 0.0558 1.0
Cl Cl14 4 0.2159 0.7200 0.1993 1.0
O O15 4 0.3373 0.2435 0.9855 1.0
]
|
[0.127,0.522,0.311,0.9,0.294,0.413,0.602,0.867,0.394,0.567,0.551,0.87,0.669,0.872,0.37,0.953,0.451,0.917,0.285,0.574,1.0,0.943,0.84,0.792,0.705,0.626,0.606,0.595,0.584,0.555,0.5,0.478,0.381,0.379,0.378,0.375,0.373,0.371,0.349,0.337]
|
COD
|
2206542
|
C6H10O
|
data_[H40C24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.3736]
_cell_length_b [7.0394]
_cell_length_c [15.1910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H10C6O]
_chemical_formula_sum '[H40 C24 O4]'
_cell_volume [574.6287]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0485 0.7988 0.9249 1.0
H H1 4 0.0510 0.9974 0.2272 1.0
H H2 4 0.0540 0.0270 0.4972 1.0
H H3 4 0.1133 0.1791 0.0987 1.0
H H4 4 0.1459 0.7998 0.1035 1.0
H H5 4 0.1535 0.6746 0.8442 1.0
H H6 4 0.1557 0.9884 0.7490 1.0
H H7 4 0.2281 0.5098 0.9757 1.0
H H8 4 0.2453 0.2880 0.6930 1.0
H H9 4 0.2463 0.2905 0.1768 1.0
C C10 4 0.0077 0.8264 0.5918 1.0
C C11 4 0.0273 0.6814 0.8905 1.0
C C12 4 0.0570 0.5119 0.9530 1.0
C C13 4 0.2225 0.0010 0.2013 1.0
C C14 4 0.2300 0.1828 0.6516 1.0
C C15 4 0.2492 0.8252 0.6415 1.0
O O16 4 0.1256 0.1878 0.9134 1.0
]
|
[0.591,0.393,0.912,0.583,0.376,0.549,0.281,0.265,0.48,0.54,0.466,0.812,0.356,0.343,0.394,0.641,0.765,0.581,0.751,0.35,1.0,0.85,0.768,0.765,0.724,0.661,0.566,0.4,0.395,0.366,0.362,0.347,0.342,0.33,0.288,0.267,0.227,0.217,0.216,0.216]
|
COD
|
1529273
|
F7H12N3Sn
|
data_[Sn8H96N24F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.0866]
_cell_length_b [12.0866]
_cell_length_c [12.0866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [SnH12N3F7]
_chemical_formula_sum '[Sn8 H96 N24 F56]'
_cell_volume [1765.6818]
_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
[
Sn Sn0 4 0.0000 0.0000 0.0000 1.0
Sn Sn1 4 0.0000 0.0000 0.5000 1.0
H H2 24 0.0044 0.2346 0.3412 1.0
H H3 24 0.0046 0.6716 0.7491 1.0
H H4 24 0.0105 0.7047 0.2792 1.0
H H5 24 0.1043 0.2413 0.7574 1.0
N N6 24 0.0150 0.2421 0.7646 1.0
F F7 24 0.0212 0.0240 0.6574 1.0
F F8 24 0.0567 0.6120 0.3978 1.0
F F9 8 0.2402 0.2402 0.2402 1.0
]
|
[0.328,0.231,0.47,0.283,0.681,0.556,0.582,0.528,0.528,0.727,0.633,0.633,0.608,0.608,0.772,0.772,0.75,0.404,0.5,0.727,1.0,0.761,0.749,0.688,0.441,0.436,0.433,0.407,0.406,0.384,0.357,0.343,0.334,0.328,0.308,0.305,0.287,0.269,0.239,0.217]
|
COD
|
2203638
|
C6H10O6
|
data_[H40C24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.4818]
_cell_length_b [10.6714]
_cell_length_c [10.9799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H5(CO)3]
_chemical_formula_sum '[H40 C24 O24]'
_cell_volume [759.4784]
_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 0.0190 0.5920 0.1844 1.0
H H1 4 0.0430 0.1557 0.8824 1.0
H H2 4 0.0860 0.3214 0.7409 1.0
H H3 4 0.0970 0.2150 0.1223 1.0
H H4 4 0.1320 0.4328 0.5344 1.0
H H5 4 0.1430 0.5369 0.8893 1.0
H H6 4 0.1560 0.9350 0.5261 1.0
H H7 4 0.1580 0.4086 0.2190 1.0
H H8 4 0.2090 0.6782 0.4088 1.0
H H9 4 0.2390 0.0688 0.8425 1.0
C C10 4 0.1661 0.5809 0.1782 1.0
C C11 4 0.1883 0.7450 0.3522 1.0
C C12 4 0.1932 0.1392 0.8927 1.0
C C13 4 0.2240 0.7357 0.0289 1.0
C C14 4 0.2277 0.5935 0.0450 1.0
C C15 4 0.2280 0.3037 0.7319 1.0
O O16 4 0.0257 0.2730 0.1563 1.0
O O17 4 0.0949 0.5303 0.9647 1.0
O O18 4 0.2029 0.7937 0.9358 1.0
O O19 4 0.2318 0.1091 0.0168 1.0
O O20 4 0.2374 0.4719 0.2377 1.0
O O21 4 0.2462 0.7918 0.1382 1.0
]
|
[0.306,0.318,0.409,0.199,0.319,0.631,0.256,0.6,0.184,0.415,0.253,0.373,0.427,0.483,0.332,0.178,0.391,0.626,0.367,0.495,1.0,0.231,0.22,0.214,0.197,0.164,0.159,0.153,0.152,0.151,0.133,0.124,0.12,0.094,0.09,0.09,0.083,0.078,0.075,0.072]
|
COD
|
2207354
|
C10H6Br2O2
|
data_[H24C40Br8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2343]
_cell_length_b [10.3445]
_cell_length_c [12.0470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C5BrO]
_chemical_formula_sum '[H24 C40 Br8 O8]'
_cell_volume [1018.7623]
_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 0.1300 0.5859 0.3206 1.0
H H1 4 0.1551 0.0476 0.5702 1.0
H H2 4 0.3369 0.1471 0.7055 1.0
H H3 4 0.3374 0.1321 0.3160 1.0
H H4 4 0.3888 0.5828 0.4201 1.0
H H5 4 0.4118 0.5579 0.7390 1.0
C C6 4 0.0947 0.6700 0.3464 1.0
C C7 4 0.2288 0.7240 0.4252 1.0
C C8 4 0.2568 0.0108 0.5930 1.0
C C9 4 0.3022 0.6042 0.0471 1.0
C C10 4 0.3660 0.0699 0.6735 1.0
C C11 4 0.3713 0.6621 0.4531 1.0
C C12 4 0.4397 0.0970 0.3395 1.0
C C13 4 0.4581 0.6598 0.0811 1.0
C C14 4 0.4839 0.5168 0.7931 1.0
C C15 4 0.4971 0.7155 0.5326 1.0
Br Br16 4 0.0444 0.7189 0.7165 1.0
Br Br17 4 0.1001 0.1437 0.0805 1.0
O O18 4 0.1931 0.6599 0.9682 1.0
O O19 4 0.3720 0.1606 0.9403 1.0
]
|
[0.353,0.309,0.395,0.511,0.348,0.19,0.314,0.421,0.271,0.292,0.549,0.594,0.542,0.226,0.299,0.346,0.603,0.465,0.216,0.899,1.0,0.995,0.66,0.65,0.616,0.61,0.601,0.586,0.582,0.568,0.511,0.504,0.502,0.49,0.468,0.465,0.434,0.431,0.408,0.383]
|
COD
|
2236498
|
C8H9NO3
|
data_[H18C16N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.8159]
_cell_length_b [10.2482]
_cell_length_c [8.3573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H9C8NO3]
_chemical_formula_sum '[H18 C16 N2 O6]'
_cell_volume [402.1515]
_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 0.0080 0.2516 0.6360 1.0
H H1 2 0.1190 0.0923 0.4750 1.0
H H2 2 0.1780 0.0471 0.7510 1.0
H H3 2 0.2200 0.4310 0.0850 1.0
H H4 2 0.2700 0.3700 0.4410 1.0
H H5 2 0.2700 0.8810 0.6250 1.0
H H6 2 0.2890 0.7814 0.0590 1.0
H H7 2 0.4090 0.4110 0.7620 1.0
H H8 2 0.4700 0.1440 0.3930 1.0
C C9 2 0.0065 0.0748 0.0527 1.0
C C10 2 0.1853 0.2656 0.6037 1.0
C C11 2 0.2197 0.5246 0.0721 1.0
C C12 2 0.2780 0.1319 0.5538 1.0
C C13 2 0.3457 0.0454 0.7062 1.0
C C14 2 0.3999 0.3195 0.7470 1.0
C C15 2 0.4167 0.6028 0.1650 1.0
C C16 2 0.4214 0.7441 0.1473 1.0
N N17 2 0.1938 0.1119 0.1514 1.0
O O18 2 0.1300 0.3529 0.4688 1.0
O O19 2 0.4116 0.9153 0.6716 1.0
O O20 2 0.4768 0.6428 0.5134 1.0
]
|
[0.286,0.282,0.238,0.3,0.37,0.494,0.494,0.56,0.513,0.465,0.409,0.408,0.345,0.21,0.329,0.38,0.38,0.154,0.154,0.292,1.0,0.428,0.404,0.318,0.315,0.245,0.244,0.243,0.229,0.221,0.212,0.203,0.198,0.169,0.162,0.16,0.159,0.157,0.155,0.148]
|
COD
|
2205712
|
C7H7NO2
|
data_[H28C28N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2782]
_cell_length_b [8.5831]
_cell_length_c [12.8449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7NO2]
_chemical_formula_sum '[H28 C28 N4 O8]'
_cell_volume [655.9072]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0220 0.5099 0.9140 1.0
H H1 4 0.0292 0.1007 0.1587 1.0
H H2 4 0.1039 0.6194 0.2618 1.0
H H3 4 0.2104 0.0843 0.8769 1.0
H H4 4 0.3172 0.5741 0.6581 1.0
H H5 4 0.3272 0.6803 0.0404 1.0
H H6 4 0.3662 0.2227 0.7016 1.0
C C7 4 0.1456 0.5649 0.8847 1.0
C C8 4 0.1503 0.5330 0.7791 1.0
C C9 4 0.3131 0.6544 0.9557 1.0
C C10 4 0.3228 0.5930 0.7450 1.0
C C11 4 0.3247 0.1958 0.0034 1.0
C C12 4 0.4898 0.7112 0.9229 1.0
C C13 4 0.4907 0.6804 0.8164 1.0
N N14 4 0.0262 0.5504 0.2957 1.0
O O15 4 0.1549 0.1615 0.0237 1.0
O O16 4 0.3582 0.1525 0.9103 1.0
]
|
[0.284,0.282,0.244,0.546,0.407,0.442,0.586,0.223,0.607,0.198,0.639,0.326,0.404,0.495,0.515,0.386,0.527,0.51,0.418,0.291,1.0,0.977,0.572,0.567,0.527,0.461,0.435,0.402,0.366,0.317,0.312,0.305,0.296,0.286,0.276,0.261,0.258,0.239,0.237,0.222]
|
COD
|
2103692
|
C10H8O7S2Sr
|
data_[Sr4H32C40S8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5424]
_cell_length_b [21.7050]
_cell_length_c [5.8137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrH8C10S2O7]
_chemical_formula_sum '[Sr4 H32 C40 S8 O28]'
_cell_volume [1204.1207]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2168 0.7500 0.9142 1.0
H H1 8 0.0941 0.0914 0.2401 1.0
H H2 8 0.1030 0.2200 0.9940 1.0
H H3 8 0.1701 0.5851 0.0852 1.0
H H4 8 0.1922 0.0191 0.0061 1.0
C C5 8 0.0067 0.0321 0.4742 1.0
C C6 8 0.0578 0.5755 0.3744 1.0
C C7 8 0.0838 0.0499 0.2751 1.0
C C8 8 0.1298 0.5563 0.1833 1.0
C C9 8 0.1426 0.0066 0.1356 1.0
S S10 8 0.0522 0.6562 0.4288 1.0
O O11 8 0.0941 0.1739 0.5494 1.0
O O12 8 0.1181 0.6838 0.2312 1.0
O O13 8 0.1296 0.6663 0.6408 1.0
O O14 4 0.0987 0.2500 0.0638 1.0
]
|
[0.745,0.549,0.523,0.341,0.548,0.672,0.928,0.928,0.357,0.984,0.384,0.534,0.456,0.677,0.345,0.561,0.402,0.531,0.692,0.581,1.0,0.973,0.947,0.932,0.883,0.857,0.846,0.837,0.806,0.788,0.767,0.709,0.658,0.639,0.625,0.538,0.534,0.51,0.507,0.494]
|
COD
|
2201002
|
C8H10CuN8O6
|
data_[Cu1H10C8N8O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6910]
_cell_length_b [7.0910]
_cell_length_c [8.9830]
_cell_angle_alpha [81.0200]
_cell_angle_beta [81.4600]
_cell_angle_gamma [69.5100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH10C8(N4O3)2]
_chemical_formula_sum '[Cu1 H10 C8 N8 O6]'
_cell_volume [333.6807]
_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 0.5000 0.5000 0.5000 1.0
H H1 2 0.0418 0.4152 0.8733 1.0
H H2 2 0.1749 0.3850 0.7186 1.0
H H3 2 0.2856 0.8434 0.0485 1.0
H H4 2 0.3498 0.2248 0.3609 1.0
H H5 2 0.4238 0.0797 0.1391 1.0
C C6 2 0.2605 0.5720 0.8138 1.0
C C7 2 0.3218 0.7834 0.9590 1.0
C C8 2 0.4617 0.2561 0.2828 1.0
C C9 2 0.4946 0.8321 0.8474 1.0
N N10 2 0.1455 0.4421 0.8003 1.0
N N11 2 0.1513 0.8182 0.3861 1.0
N N12 2 0.2061 0.6557 0.9443 1.0
N N13 2 0.4252 0.6132 0.6976 1.0
O O14 2 0.0305 0.9793 0.3199 1.0
O O15 2 0.0615 0.6844 0.4462 1.0
O O16 2 0.3881 0.7814 0.3944 1.0
]
|
[0.297,0.195,0.243,0.612,0.149,0.609,0.111,0.207,0.499,0.873,0.43,0.54,0.498,0.375,0.389,0.554,0.41,0.536,0.74,0.544,1.0,0.49,0.233,0.213,0.208,0.195,0.182,0.175,0.164,0.152,0.138,0.137,0.137,0.136,0.135,0.135,0.134,0.133,0.13,0.124]
|
COD
|
2212076
|
C8H7ClO2S
|
data_[H28C32S4Cl4O8]
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
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 [5.5743]
_cell_length_b [5.3123]
_cell_length_c [29.5580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8SClO2]
_chemical_formula_sum '[H28 C32 S4 Cl4 O8]'
_cell_volume [861.2577]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0469 0.6441 0.0883 1.0
H H1 4 0.1196 0.6561 0.8705 1.0
H H2 4 0.1544 0.0826 0.0734 1.0
H H3 4 0.2223 0.6156 0.5382 1.0
H H4 4 0.2786 0.0578 0.4896 1.0
H H5 4 0.3512 0.1581 0.3143 1.0
H H6 4 0.4852 0.1454 0.7263 1.0
C C7 4 0.0356 0.0936 0.6406 1.0
C C8 4 0.1356 0.5858 0.1159 1.0
C C9 4 0.1662 0.1806 0.6817 1.0
C C10 4 0.2865 0.0184 0.0593 1.0
C C11 4 0.3681 0.6812 0.1319 1.0
C C12 4 0.3847 0.2248 0.0334 1.0
C C13 4 0.3974 0.0866 0.6986 1.0
C C14 4 0.4952 0.5932 0.1741 1.0
S S15 4 0.4775 0.1020 0.8974 1.0
Cl Cl16 4 0.0442 0.0879 0.2124 1.0
O O17 4 0.2160 0.1631 0.5041 1.0
O O18 4 0.3992 0.7202 0.9616 1.0
]
|
[0.292,0.211,0.272,0.556,0.299,0.277,0.4,0.54,0.573,0.429,0.381,0.627,0.341,0.624,0.378,0.556,0.412,0.556,0.487,0.31,1.0,0.974,0.668,0.469,0.398,0.347,0.339,0.304,0.29,0.264,0.263,0.246,0.236,0.205,0.193,0.187,0.184,0.18,0.18,0.177]
|
COD
|
2200554
|
C6H7N3O
|
data_[H28C24N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8558]
_cell_length_b [8.1621]
_cell_length_c [16.4671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C6N3O]
_chemical_formula_sum '[H28 C24 N12 O4]'
_cell_volume [630.4778]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0002 0.5370 0.7452 1.0
H H1 4 0.1333 0.6870 0.3353 1.0
H H2 4 0.1773 0.0060 0.4593 1.0
H H3 4 0.3241 0.0380 0.0421 1.0
H H4 4 0.3390 0.6050 0.9130 1.0
H H5 4 0.4496 0.2220 0.9276 1.0
H H6 4 0.4874 0.6260 0.1884 1.0
C C7 4 0.0152 0.1953 0.5832 1.0
C C8 4 0.1150 0.5730 0.7086 1.0
C C9 4 0.1362 0.0271 0.1418 1.0
C C10 4 0.3018 0.5282 0.5902 1.0
C C11 4 0.4017 0.7312 0.1751 1.0
C C12 4 0.4349 0.6782 0.6075 1.0
N N13 4 0.0206 0.6724 0.3694 1.0
N N14 4 0.1827 0.5775 0.9222 1.0
N N15 4 0.2450 0.7172 0.7260 1.0
O O16 4 0.2140 0.1833 0.5497 1.0
]
|
[0.297,0.277,0.397,0.215,0.612,0.436,0.222,0.248,0.339,0.375,0.271,0.264,0.21,0.442,0.537,0.46,0.494,0.237,0.243,0.544,1.0,0.433,0.33,0.316,0.313,0.279,0.271,0.269,0.242,0.237,0.235,0.234,0.217,0.202,0.159,0.144,0.138,0.13,0.124,0.123]
|
COD
|
2242890
|
C4H8O4S2
|
data_[H16C8S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0730]
_cell_length_b [7.0770]
_cell_length_c [5.5970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H4C2SO2]
_chemical_formula_sum '[H16 C8 S4 O8]'
_cell_volume [345.6421]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0460 0.1950 0.7750 1.0
H H1 8 0.0900 0.3000 0.1920 1.0
C C2 8 0.0320 0.1972 0.1408 1.0
S S3 4 0.1532 0.0000 0.2483 1.0
O O4 4 0.1955 0.0000 0.5165 1.0
O O5 4 0.2253 0.5000 0.8734 1.0
]
|
[0.758,0.441,0.736,0.233,0.249,0.532,0.621,0.563,0.329,0.951,0.552,0.795,0.971,0.369,0.794,0.899,0.72,0.455,0.362,0.617,1.0,0.701,0.699,0.603,0.453,0.423,0.405,0.389,0.369,0.303,0.282,0.24,0.229,0.215,0.2,0.193,0.168,0.157,0.151,0.143]
|
COD
|
2010608
|
O4Rb4Sn
|
data_[Rb8Sn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7730]
_cell_length_b [6.7760]
_cell_length_c [10.1220]
_cell_angle_alpha [71.7200]
_cell_angle_beta [79.4800]
_cell_angle_gamma [66.6400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb4SnO4]
_chemical_formula_sum '[Rb8 Sn2 O8]'
_cell_volume [404.0350]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2156 0.9671 0.6205 1.0
Rb Rb1 2 0.2378 0.7608 0.0315 1.0
Rb Rb2 2 0.2620 0.4067 0.8361 1.0
Rb Rb3 2 0.2755 0.5094 0.4420 1.0
Sn Sn4 2 0.2737 0.1566 0.2457 1.0
O O5 2 0.0399 0.3022 0.3713 1.0
O O6 2 0.1293 0.1580 0.0971 1.0
O O7 2 0.4475 0.8563 0.3495 1.0
O O8 2 0.4593 0.3337 0.1882 1.0
]
|
[0.351,0.315,0.319,0.32,0.513,0.533,0.386,0.36,0.545,0.606,0.616,0.31,0.662,0.385,0.536,0.541,0.567,0.622,0.708,0.309,1.0,0.862,0.773,0.753,0.736,0.701,0.52,0.473,0.464,0.424,0.371,0.357,0.344,0.339,0.33,0.31,0.308,0.299,0.297,0.284]
|
COD
|
2021593
|
Bi2FeGd6
|
data_[Gd6Fe1Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.3370]
_cell_length_b [8.3370]
_cell_length_c [4.2290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Gd6FeBi2]
_chemical_formula_sum '[Gd6 Fe1 Bi2]'
_cell_volume [254.5587]
_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
[
Gd Gd0 3 0.0000 0.4015 0.0000 1.0
Gd Gd1 3 0.0000 0.7621 0.5000 1.0
Fe Fe2 1 0.0000 0.0000 0.0000 1.0
Bi Bi3 2 0.3333 0.6667 0.5000 1.0
]
|
[0.274,0.561,0.415,0.415,0.716,0.716,0.616,0.436,0.136,0.899,0.48,0.971,0.364,0.666,0.616,0.762,0.928,0.758,0.928,0.982,1.0,0.752,0.295,0.275,0.205,0.197,0.194,0.185,0.181,0.177,0.176,0.17,0.169,0.156,0.149,0.147,0.147,0.136,0.135,0.118]
|
COD
|
2015696
|
BaO10Si3Y2
|
data_[Ba2Y4Si6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3990]
_cell_length_b [12.1790]
_cell_length_c [6.8520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaY2Si3O10]
_chemical_formula_sum '[Ba2 Y4 Si6 O20]'
_cell_volume [432.2848]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2392 0.7500 0.9801 1.0
Y Y1 4 0.1580 0.0989 0.6843 1.0
Si Si2 4 0.3038 0.0621 0.2134 1.0
Si Si3 2 0.4176 0.7500 0.5108 1.0
O O4 4 0.1002 0.0519 0.3511 1.0
O O5 4 0.1652 0.1235 0.0030 1.0
O O6 4 0.4308 0.5545 0.1907 1.0
O O7 4 0.4517 0.6429 0.6603 1.0
O O8 2 0.1234 0.7500 0.3656 1.0
O O9 2 0.3723 0.2500 0.6158 1.0
]
|
[0.55,0.993,0.649,0.243,0.393,0.816,0.263,0.343,0.608,0.748,0.379,0.569,0.86,0.459,0.66,0.644,0.645,0.558,0.511,0.912,1.0,0.918,0.667,0.64,0.596,0.572,0.513,0.506,0.415,0.413,0.405,0.37,0.367,0.367,0.363,0.342,0.325,0.323,0.31,0.308]
|
COD
|
2240825
|
C12H4Br2F4N2
|
data_[H8C24Br4N4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3274]
_cell_length_b [4.5667]
_cell_length_c [13.1039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C6BrNF2]
_chemical_formula_sum '[H8 C24 Br4 N4 F8]'
_cell_volume [617.9971]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1179 0.1406 0.9570 1.0
H H1 4 0.3084 0.1371 0.2296 1.0
C C2 4 0.1860 0.0704 0.9995 1.0
C C3 4 0.1983 0.1624 0.0996 1.0
C C4 4 0.2748 0.6243 0.4639 1.0
C C5 4 0.2992 0.0675 0.1616 1.0
C C6 4 0.3771 0.7379 0.5217 1.0
C C7 4 0.3856 0.6304 0.6216 1.0
Br Br8 4 0.0741 0.0836 0.6569 1.0
N N9 4 0.4569 0.5548 0.9727 1.0
F F10 4 0.2633 0.7158 0.3667 1.0
F F11 4 0.4820 0.7201 0.6824 1.0
]
|
[0.456,0.696,0.459,0.465,0.329,0.374,0.696,0.329,0.264,0.449,0.754,0.281,0.751,0.971,0.302,0.537,0.6,0.488,0.976,0.762,1.0,0.791,0.766,0.542,0.542,0.539,0.538,0.486,0.476,0.416,0.386,0.373,0.315,0.302,0.297,0.294,0.29,0.267,0.263,0.262]
|
COD
|
1560963
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7760]
_cell_length_b [9.0006]
_cell_length_c [13.0387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1029.8991]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2770 0.1900 0.4990 1.0
P P1 4 0.0049 0.0021 0.6746 1.0
P P2 4 0.2288 0.5513 0.6638 1.0
P P3 4 0.2431 0.5483 0.3354 1.0
P P4 4 0.3136 0.7461 0.0002 1.0
P P5 4 0.4942 0.5043 0.7954 1.0
O O6 4 0.0793 0.1206 0.6164 1.0
O O7 4 0.0825 0.1159 0.3768 1.0
O O8 4 0.0968 0.5827 0.7398 1.0
O O9 4 0.1285 0.5816 0.2459 1.0
O O10 4 0.2094 0.6857 0.5907 1.0
O O11 4 0.2203 0.6902 0.4018 1.0
O O12 4 0.2212 0.0929 0.8886 1.0
O O13 4 0.2291 0.0945 0.1153 1.0
O O14 4 0.2905 0.5850 0.0012 1.0
O O15 4 0.3759 0.5951 0.7243 1.0
O O16 4 0.4043 0.5752 0.2901 1.0
O O17 4 0.4132 0.1156 0.3487 1.0
O O18 4 0.4148 0.1179 0.6511 1.0
O O19 4 0.4677 0.6862 0.5047 1.0
]
|
[0.267,0.461,0.517,0.271,0.627,0.272,0.565,0.518,0.339,0.647,0.341,0.466,0.901,0.563,0.663,0.901,0.457,0.258,0.882,0.377,1.0,0.611,0.412,0.342,0.327,0.327,0.314,0.305,0.286,0.279,0.272,0.272,0.262,0.26,0.238,0.232,0.23,0.229,0.227,0.227]
|
COD
|
2012585
|
C13H12CuN5O2S
|
data_[Cu4H48C52S4N20O8]
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 [Pnma]
_cell_length_a [8.9304]
_cell_length_b [21.3533]
_cell_length_c [7.5895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuH12C13SN5O2]
_chemical_formula_sum '[Cu4 H48 C52 S4 N20 O8]'
_cell_volume [1447.2684]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2441 0.7500 0.3711 1.0
H H1 8 0.0150 0.5517 0.3643 1.0
H H2 8 0.0456 0.1441 0.7518 1.0
H H3 8 0.0517 0.1152 0.3471 1.0
H H4 8 0.1140 0.5565 0.8229 1.0
H H5 8 0.1584 0.5221 0.4023 1.0
H H6 8 0.2045 0.1868 0.2140 1.0
C C7 8 0.0462 0.1383 0.8732 1.0
C C8 8 0.0479 0.5933 0.0560 1.0
C C9 8 0.0480 0.1205 0.2256 1.0
C C10 8 0.0493 0.5851 0.8753 1.0
C C11 8 0.1390 0.1635 0.1448 1.0
C C12 8 0.1515 0.5560 0.1696 1.0
C C13 4 0.0838 0.2500 0.5388 1.0
S S14 4 0.2336 0.7500 0.0649 1.0
N N15 8 0.1061 0.5450 0.3325 1.0
N N16 8 0.1378 0.1736 0.9705 1.0
N N17 4 0.0440 0.7500 0.4782 1.0
O O18 8 0.2264 0.0375 0.6120 1.0
]
|
[0.524,0.57,0.633,0.693,0.177,0.914,0.184,0.635,0.471,0.65,0.465,0.715,0.343,0.834,0.119,0.582,0.587,0.987,0.56,0.947,1.0,0.722,0.551,0.508,0.466,0.315,0.281,0.243,0.235,0.226,0.214,0.21,0.189,0.186,0.17,0.169,0.163,0.155,0.153,0.152]
|
COD
|
2230975
|
Li2O12P3Ti2
|
data_[Li8Ti8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.0344]
_cell_length_b [8.5795]
_cell_length_c [8.6794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2Ti2(PO4)3]
_chemical_formula_sum '[Li8 Ti8 P12 O48]'
_cell_volume [896.1405]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1812 0.2861 0.2191 1.0
Ti Ti1 8 0.1118 0.2470 0.5379 1.0
P P2 8 0.1475 0.3953 0.8944 1.0
P P3 4 0.0000 0.0399 0.2500 1.0
O O4 8 0.0306 0.3444 0.9382 1.0
O O5 8 0.0696 0.0592 0.6413 1.0
O O6 8 0.0800 0.1463 0.3373 1.0
O O7 8 0.1557 0.4271 0.3960 1.0
O O8 8 0.1779 0.3371 0.7322 1.0
O O9 8 0.2282 0.3271 0.0130 1.0
]
|
[0.366,0.468,0.281,0.888,0.642,0.516,0.403,0.92,0.242,0.95,0.306,0.27,0.577,0.741,0.295,0.826,0.227,0.698,0.425,0.96,1.0,0.69,0.658,0.577,0.467,0.456,0.454,0.448,0.435,0.424,0.407,0.377,0.37,0.369,0.367,0.357,0.349,0.349,0.348,0.347]
|
COD
|
2215958
|
C16H14N2O10
|
data_[H14C16N2O10]
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 [5.4840]
_cell_length_b [6.4910]
_cell_length_c [12.8200]
_cell_angle_alpha [86.7790]
_cell_angle_beta [82.9210]
_cell_angle_gamma [71.9560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C8NO5]
_chemical_formula_sum '[H14 C16 N2 O10]'
_cell_volume [430.5192]
_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 0.0190 0.4750 0.8760 1.0
H H1 2 0.0448 0.2031 0.7739 1.0
H H2 2 0.0911 0.0241 0.4208 1.0
H H3 2 0.2205 0.2464 0.5196 1.0
H H4 2 0.2520 0.3170 0.8890 1.0
H H5 2 0.2806 0.8581 0.9862 1.0
H H6 2 0.4153 0.5622 0.7422 1.0
C C7 2 0.1826 0.9400 0.2181 1.0
C C8 2 0.1906 0.1070 0.3879 1.0
C C9 2 0.2568 0.0939 0.2791 1.0
C C10 2 0.2685 0.2389 0.4474 1.0
C C11 2 0.4044 0.2211 0.2307 1.0
C C12 2 0.4209 0.3623 0.3987 1.0
C C13 2 0.4608 0.2336 0.1128 1.0
C C14 2 0.4860 0.3540 0.2904 1.0
N N15 2 0.4851 0.4945 0.5489 1.0
O O16 2 0.0028 0.1294 0.7338 1.0
O O17 2 0.1454 0.3786 0.8466 1.0
O O18 2 0.2911 0.8824 0.1308 1.0
O O19 2 0.2964 0.8542 0.9219 1.0
O O20 2 0.2965 0.3246 0.0573 1.0
]
|
[0.29,0.336,0.284,0.323,0.511,0.32,0.213,0.401,0.473,0.225,0.355,0.422,0.259,0.286,0.179,0.509,0.871,0.906,0.597,0.481,1.0,0.356,0.355,0.308,0.294,0.285,0.21,0.197,0.194,0.19,0.183,0.18,0.16,0.156,0.148,0.147,0.146,0.144,0.144,0.13]
|
COD
|
2239601
|
C8H6Br2O4
|
data_[H12C16Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4456]
_cell_length_b [5.4877]
_cell_length_c [10.6428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4213]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4BrO2]
_chemical_formula_sum '[H12 C16 Br4 O8]'
_cell_volume [475.7144]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2154 0.7467 0.3109 1.0
H H1 4 0.2928 0.5457 0.4320 1.0
H H2 4 0.4063 0.7333 0.4138 1.0
C C3 4 0.0061 0.2060 0.5888 1.0
C C4 4 0.1509 0.5656 0.0024 1.0
C C5 4 0.1520 0.1194 0.5866 1.0
C C6 4 0.3023 0.7112 0.4080 1.0
Br Br7 4 0.3483 0.2107 0.2070 1.0
O O8 4 0.0091 0.1143 0.1574 1.0
O O9 4 0.2912 0.6260 0.0097 1.0
]
|
[0.653,0.759,0.372,0.209,0.282,0.782,0.381,0.259,0.811,0.429,0.228,0.588,0.588,0.75,0.577,0.797,0.509,0.464,0.627,1.0,1.0,0.839,0.823,0.799,0.776,0.748,0.713,0.667,0.612,0.576,0.566,0.56,0.522,0.517,0.474,0.46,0.442,0.419,0.414,0.398]
|
COD
|
2020016
|
KS2Yb
|
data_[K3Yb3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Yb 1.1000 1.7500 1.0840
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9615]
_cell_length_b [3.9615]
_cell_length_c [21.8100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KYbS2]
_chemical_formula_sum '[K3 Yb3 S6]'
_cell_volume [296.4187]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1.0
Yb Yb1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2335 1.0
]
|
[0.592,0.931,0.812,0.877,0.955,0.434,0.914,0.624,0.303,0.641,0.998,0.832,0.888,-100,-100,-100,-100,-100,-100,-100,1.0,0.577,0.51,0.457,0.387,0.301,0.227,0.219,0.182,0.16,0.147,0.125,0.109,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2017613
|
C5H10ClN3
|
data_[H40C20N12Cl4]
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_12_12_1]
_cell_length_a [6.9634]
_cell_length_b [9.3732]
_cell_length_c [10.9416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H10C5N3Cl]
_chemical_formula_sum '[H40 C20 N12 Cl4]'
_cell_volume [714.1510]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0220 0.7951 0.8681 1.0
H H1 4 0.0530 0.8308 0.3487 1.0
H H2 4 0.0540 0.9062 0.5779 1.0
H H3 4 0.1050 0.0217 0.1194 1.0
H H4 4 0.1220 0.2206 0.6872 1.0
H H5 4 0.1280 0.2556 0.5630 1.0
H H6 4 0.1380 0.4488 0.7466 1.0
H H7 4 0.1870 0.5916 0.1751 1.0
H H8 4 0.1930 0.5208 0.5007 1.0
H H9 4 0.2060 0.6254 0.6071 1.0
C C10 4 0.1453 0.5414 0.5760 1.0
C C11 4 0.1540 0.9063 0.5213 1.0
C C12 4 0.1557 0.8665 0.3978 1.0
C C13 4 0.1611 0.0517 0.0466 1.0
C C14 4 0.1847 0.4250 0.6693 1.0
N N15 4 0.0593 0.0669 0.9420 1.0
N N16 4 0.0937 0.2875 0.6339 1.0
N N17 4 0.1694 0.1179 0.8494 1.0
Cl Cl18 4 0.1543 0.2622 0.3492 1.0
]
|
[0.33,0.363,0.291,0.303,0.584,0.27,0.611,0.27,0.209,0.298,0.657,0.423,0.313,0.313,0.278,0.585,0.585,0.396,0.479,0.479,1.0,0.533,0.484,0.443,0.437,0.361,0.345,0.34,0.319,0.297,0.292,0.269,0.248,0.244,0.236,0.231,0.23,0.229,0.217,0.211]
|
COD
|
2300632
|
BH4Li
|
data_[Li4B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1431]
_cell_length_b [4.4159]
_cell_length_c [6.7027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiBH4]
_chemical_formula_sum '[Li4 B4 H16]'
_cell_volume [211.4247]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1589 0.7500 0.6126 1.0
B B1 4 0.1954 0.2500 0.4295 1.0
H H2 8 0.2139 0.5460 0.9299 1.0
H H3 4 0.1040 0.2500 0.5640 1.0
H H4 4 0.1080 0.2500 0.2880 1.0
]
|
[0.454,0.277,0.295,0.201,0.446,0.718,0.263,0.784,0.302,0.651,0.79,0.538,0.358,0.608,0.568,0.896,0.766,0.616,0.627,0.922,1.0,0.605,0.542,0.517,0.372,0.355,0.351,0.277,0.267,0.26,0.237,0.212,0.175,0.163,0.132,0.131,0.119,0.119,0.118,0.117]
|
COD
|
2235343
|
C6H7BrClN
|
data_[H14C12Br2N2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.3989]
_cell_length_b [6.2553]
_cell_length_c [13.8907]
_cell_angle_alpha [91.4000]
_cell_angle_beta [93.5800]
_cell_angle_gamma [101.9670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C6BrNCl]
_chemical_formula_sum '[H14 C12 Br2 N2 Cl2]'
_cell_volume [372.9126]
_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 0.0529 0.0233 0.1032 1.0
H H1 2 0.0563 0.8027 0.4420 1.0
H H2 2 0.1156 0.9572 0.7430 1.0
H H3 2 0.1711 0.4887 0.3202 1.0
H H4 2 0.2142 0.1217 0.5980 1.0
H H5 2 0.2258 0.3545 0.5904 1.0
H H6 2 0.3363 0.4671 0.1648 1.0
C C7 2 0.0093 0.7660 0.3009 1.0
C C8 2 0.0258 0.0722 0.7620 1.0
C C9 2 0.0746 0.9158 0.1467 1.0
C C10 2 0.1463 0.5939 0.2759 1.0
C C11 2 0.2085 0.7434 0.1194 1.0
C C12 2 0.2457 0.5818 0.1836 1.0
Br Br13 2 0.4136 0.7614 0.5804 1.0
N N14 2 0.1049 0.2261 0.6017 1.0
Cl Cl15 2 0.3241 0.7243 0.0029 1.0
]
|
[0.606,0.613,0.359,0.614,0.817,0.565,0.625,0.511,0.647,0.871,0.725,0.941,0.568,0.672,0.907,0.583,0.602,0.592,0.35,0.769,1.0,0.508,0.495,0.489,0.442,0.403,0.397,0.385,0.384,0.37,0.368,0.364,0.36,0.348,0.348,0.342,0.304,0.295,0.295,0.293]
|
COD
|
2104460
|
BaF4Zn
|
data_[Ba4Zn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1906]
_cell_length_b [14.5128]
_cell_length_c [5.8357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaZnF4]
_chemical_formula_sum '[Ba4 Zn4 F16]'
_cell_volume [354.9082]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1476 0.9608 1.0
Zn Zn1 4 0.0000 0.4131 0.0000 1.0
F F2 4 0.0000 0.0765 0.5121 1.0
F F3 4 0.0000 0.3025 0.2007 1.0
F F4 4 0.0000 0.3337 0.7287 1.0
F F5 4 0.0000 0.4709 0.3256 1.0
]
|
[0.5,0.272,0.272,0.558,0.558,0.708,0.5,0.647,0.771,0.771,0.894,0.724,0.724,0.615,0.683,0.357,0.299,0.846,0.846,0.904,1.0,0.711,0.708,0.685,0.682,0.651,0.624,0.621,0.617,0.612,0.597,0.594,0.59,0.589,0.585,0.584,0.583,0.558,0.555,0.55]
|
COD
|
2016169
|
BNx
|
data_[B48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4_2/nnm]
_cell_length_a [8.7979]
_cell_length_b [8.7979]
_cell_length_c [5.0370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [134]
_chemical_formula_structural [B]
_chemical_formula_sum '[B48]'
_cell_volume [389.8791]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 16 0.0780 0.2230 0.1050 1.0
B B1 16 0.0950 0.3280 0.3950 1.0
B B2 8 0.1270 0.1270 0.3950 1.0
B B3 8 0.2500 0.2500 0.5780 1.0
]
|
[0.224,0.224,0.195,0.195,0.338,0.338,0.226,0.226,0.299,0.299,0.299,0.299,0.299,0.299,0.226,0.226,0.252,0.252,0.252,0.252,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,0.833,0.833,0.833,0.833,0.833,0.833,0.833,0.833,0.833,0.833]
|
COD
|
2232153
|
C16H40Br6Mg4O5
|
data_[Mg8H80C32Br12O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [10.4630]
_cell_length_b [10.4630]
_cell_length_c [15.2760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Mg4H40C16Br6O5]
_chemical_formula_sum '[Mg8 H80 C32 Br12 O10]'
_cell_volume [1672.3305]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0929 0.3765 0.8236 1.0
H H1 8 0.0113 0.3047 0.1804 1.0
H H2 8 0.0805 0.8759 0.1125 1.0
H H3 8 0.0826 0.7573 0.0462 1.0
H H4 8 0.0953 0.8068 0.5547 1.0
H H5 8 0.1161 0.3823 0.3348 1.0
H H6 8 0.1164 0.7345 0.2315 1.0
H H7 8 0.1210 0.2299 0.4495 1.0
H H8 8 0.1507 0.6874 0.4296 1.0
H H9 8 0.1570 0.8371 0.4085 1.0
H H10 8 0.2141 0.7413 0.9256 1.0
C C11 8 0.0820 0.7012 0.1764 1.0
C C12 8 0.1182 0.7906 0.1018 1.0
C C13 8 0.1864 0.7968 0.5387 1.0
C C14 8 0.1958 0.7674 0.4421 1.0
Br Br15 8 0.0448 0.8039 0.7547 1.0
Br Br16 4 0.0000 0.5000 0.5411 1.0
O O17 8 0.1974 0.2567 0.9064 1.0
O O18 2 0.0000 0.5000 0.7500 1.0
]
|
[0.374,0.6,0.973,0.973,0.399,0.509,0.641,0.389,0.327,0.641,0.573,0.743,0.866,0.435,0.435,0.945,0.49,0.866,0.927,0.687,1.0,0.927,0.812,0.747,0.592,0.546,0.529,0.487,0.485,0.454,0.419,0.407,0.399,0.389,0.383,0.381,0.364,0.362,0.31,0.31]
|
COD
|
2108760
|
C5H6N2O2
|
data_[H48C40N16O16]
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 [Ibam]
_cell_length_a [13.1643]
_cell_length_b [13.1840]
_cell_length_c [6.2067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [H6C5(NO)2]
_chemical_formula_sum '[H48 C40 N16 O16]'
_cell_volume [1077.2233]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0862 0.4193 0.3759 1.0
H H1 8 0.0081 0.0943 0.0000 1.0
H H2 8 0.1883 0.4172 0.5000 1.0
H H3 8 0.2088 0.3941 0.0000 1.0
H H4 8 0.2224 0.2228 0.0000 1.0
C C5 8 0.0373 0.2329 0.5000 1.0
C C6 8 0.1203 0.3966 0.5000 1.0
C C7 8 0.1370 0.0750 0.5000 1.0
C C8 8 0.2187 0.2382 0.5000 1.0
C C9 8 0.2275 0.1362 0.5000 1.0
N N10 8 0.0472 0.1290 0.5000 1.0
N N11 8 0.1270 0.2866 0.5000 1.0
O O12 8 0.0458 0.2745 0.0000 1.0
O O13 8 0.1352 0.0191 0.0000 1.0
]
|
[0.212,0.429,0.319,0.701,0.661,0.212,0.875,0.661,0.92,0.661,0.301,0.54,0.956,0.746,0.91,0.701,0.749,0.175,0.386,0.892,1.0,0.251,0.095,0.086,0.075,0.067,0.061,0.061,0.049,0.049,0.043,0.037,0.037,0.035,0.034,0.032,0.029,0.029,0.027,0.027]
|
COD
|
4107278
|
C6Pb3S6
|
data_[Pb3C6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [8.9644]
_cell_length_b [8.9644]
_cell_length_c [3.9576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Pb(CS)2]
_chemical_formula_sum '[Pb3 C6 S6]'
_cell_volume [275.4270]
_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
[
Pb Pb0 3 0.0000 0.5000 0.5000 1.0
C C1 6 0.0892 0.1784 0.0000 1.0
S S2 6 0.2043 0.4086 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
|
2022811
|
C8H19Cl2IN2O2
|
data_[H38C16I2N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5264]
_cell_length_b [6.7261]
_cell_length_c [10.8124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H19C8IN2(ClO)2]
_chemical_formula_sum '[H38 C16 I2 N4 Cl4 O4]'
_cell_volume [736.0637]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0428 0.3936 0.3145 0.5
H H1 8 0.0543 0.3716 0.2964 0.5
H H2 8 0.1024 0.0499 0.1291 0.5
H H3 8 0.1098 0.4780 0.2090 0.5
H H4 8 0.1226 0.4432 0.6230 0.5
H H5 8 0.1489 0.1358 0.0600 0.5
H H6 8 0.1760 0.0859 0.0197 0.5
H H7 8 0.2145 0.3633 0.6495 0.5
H H8 8 0.2201 0.0799 0.3316 0.5
H H9 4 0.0430 0.5000 0.9770 0.5
C C10 4 0.0402 0.5000 0.2519 1.0
C C11 4 0.0915 0.5000 0.8460 1.0
C C12 4 0.1709 0.0000 0.0914 1.0
C C13 4 0.2049 0.5000 0.6770 1.0
I I14 2 0.0000 0.0000 0.5000 1.0
N N15 4 0.2018 0.5000 0.8109 1.0
Cl Cl16 4 0.1022 0.0000 0.7419 1.0
O O17 4 0.1007 0.5000 0.9660 1.0
]
|
[0.474,0.394,0.382,0.562,0.822,0.212,0.359,0.544,0.383,0.822,0.793,0.51,0.489,0.481,0.414,0.898,0.566,0.614,0.663,0.898,1.0,0.922,0.791,0.773,0.76,0.733,0.696,0.682,0.667,0.655,0.59,0.588,0.531,0.525,0.523,0.497,0.488,0.479,0.457,0.439]
|
COD
|
2211347
|
C8H7NO3
|
data_[H28C32N4O12]
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 [12.4251]
_cell_length_b [3.9154]
_cell_length_c [16.8176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8NO3]
_chemical_formula_sum '[H28 C32 N4 O12]'
_cell_volume [737.9416]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0433 0.1290 0.8126 1.0
H H1 4 0.0879 0.7202 0.0660 1.0
H H2 4 0.1500 0.2027 0.7296 1.0
H H3 4 0.1690 0.0196 0.5404 1.0
H H4 4 0.2156 0.6589 0.5812 1.0
H H5 4 0.3232 0.6556 0.0061 1.0
H H6 4 0.3907 0.0700 0.7401 1.0
C C7 4 0.1214 0.0493 0.8343 1.0
C C8 4 0.1466 0.7132 0.0432 1.0
C C9 4 0.1713 0.6133 0.4159 1.0
C C10 4 0.1842 0.0959 0.7843 1.0
C C11 4 0.2883 0.7357 0.4517 1.0
C C12 4 0.3007 0.5239 0.3196 1.0
C C13 4 0.3481 0.6833 0.4004 1.0
C C14 4 0.4885 0.6812 0.3521 1.0
N N15 4 0.3910 0.5265 0.2911 1.0
O O16 4 0.0982 0.6419 0.4572 1.0
O O17 4 0.4152 0.2364 0.1480 1.0
O O18 4 0.4646 0.7184 0.9206 1.0
]
|
[0.347,0.32,0.176,0.309,0.32,0.236,0.522,0.121,0.266,0.835,0.28,0.492,0.261,0.261,0.533,0.663,0.416,0.416,0.243,0.533,1.0,0.77,0.513,0.412,0.253,0.237,0.215,0.204,0.202,0.2,0.194,0.189,0.144,0.142,0.13,0.125,0.122,0.115,0.115,0.09]
|
COD
|
1544528
|
C2H8Cl2N4PbS2
|
data_[H32Pb4C8S8N16Cl8]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [21.1951]
_cell_length_b [4.0280]
_cell_length_c [11.9433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H8PbC2S2(N2Cl)2]
_chemical_formula_sum '[H32 Pb4 C8 S8 N16 Cl8]'
_cell_volume [1019.6457]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0195 0.5066 0.4004 1.0
H H1 4 0.0263 0.6338 0.2839 1.0
H H2 4 0.1043 0.4854 0.5166 1.0
H H3 4 0.1110 0.0543 0.7039 1.0
H H4 4 0.1674 0.5988 0.4772 1.0
H H5 4 0.1780 0.9977 0.6711 1.0
H H6 4 0.2223 0.6188 0.9025 1.0
H H7 4 0.2453 0.7344 0.7912 1.0
Pb Pb8 4 0.1037 0.2906 0.0928 1.0
C C9 4 0.1035 0.6395 0.3655 1.0
C C10 4 0.1586 0.8310 0.8162 1.0
S S11 4 0.0963 0.7984 0.9104 1.0
S S12 4 0.1530 0.7824 0.2607 1.0
N N13 4 0.0427 0.5872 0.3479 1.0
N N14 4 0.1279 0.5659 0.4648 1.0
N N15 4 0.1479 0.9782 0.7191 1.0
N N16 4 0.2153 0.7145 0.8393 1.0
Cl Cl17 4 0.0115 0.2108 0.6043 1.0
Cl Cl18 4 0.2318 0.2453 0.0624 1.0
]
|
[0.517,0.517,0.186,0.186,0.165,0.162,0.28,0.28,0.162,0.557,0.557,0.249,0.326,0.502,0.249,0.544,0.326,0.544,0.093,0.531,1.0,0.993,0.96,0.939,0.939,0.862,0.852,0.839,0.833,0.781,0.768,0.596,0.583,0.578,0.573,0.569,0.566,0.545,0.527,0.523]
|
COD
|
2235621
|
C16H16N2O4
|
data_[H16C16N2O4]
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 [6.7186]
_cell_length_b [7.6942]
_cell_length_c [8.2462]
_cell_angle_alpha [65.2900]
_cell_angle_beta [75.4990]
_cell_angle_gamma [68.2070]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C8NO2]
_chemical_formula_sum '[H16 C16 N2 O4]'
_cell_volume [357.2750]
_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 0.0063 0.7942 0.0991 1.0
H H1 2 0.0269 0.5788 0.8116 1.0
H H2 2 0.0334 0.9360 0.1842 1.0
H H3 2 0.0883 0.8268 0.5342 1.0
H H4 2 0.2792 0.3933 0.4024 1.0
H H5 2 0.3158 0.3561 0.9703 1.0
H H6 2 0.3228 0.8540 0.8653 1.0
H H7 2 0.3504 0.9896 0.9577 1.0
C C8 2 0.0372 0.0656 0.9069 1.0
C C9 2 0.1685 0.5879 0.7646 1.0
C C10 2 0.2046 0.7336 0.6017 1.0
C C11 2 0.2778 0.9917 0.8659 1.0
C C12 2 0.3422 0.4555 0.8578 1.0
C C13 2 0.4134 0.7418 0.5381 1.0
C C14 2 0.4225 0.3988 0.3584 1.0
C C15 2 0.4547 0.8987 0.3626 1.0
N N16 2 0.4545 0.5409 0.2009 1.0
O O17 2 0.3150 0.0338 0.2782 1.0
O O18 2 0.3347 0.1293 0.6898 1.0
]
|
[0.32,0.278,0.195,0.159,0.508,0.615,0.615,0.297,0.555,0.89,0.265,0.649,0.462,0.49,0.505,0.937,0.545,0.294,0.292,0.432,1.0,0.929,0.577,0.515,0.482,0.447,0.365,0.363,0.298,0.296,0.274,0.266,0.248,0.235,0.231,0.215,0.208,0.204,0.18,0.179]
|
COD
|
2108131
|
C7H6O2S
|
data_[H24C28S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7811]
_cell_length_b [5.7441]
_cell_length_c [25.4294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7SO2]
_chemical_formula_sum '[H24 C28 S4 O8]'
_cell_volume [694.1355]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0597 0.2500 0.7837 1.0
H H1 4 0.0726 0.5463 0.9473 1.0
H H2 4 0.1094 0.6337 0.6359 1.0
H H3 4 0.3745 0.0660 0.3874 1.0
H H4 4 0.4427 0.6737 0.8161 1.0
H H5 4 0.4960 0.1360 0.9680 1.0
C C6 4 0.0108 0.0056 0.1312 1.0
C C7 4 0.0475 0.1505 0.0882 1.0
C C8 4 0.0976 0.6414 0.9185 1.0
C C9 4 0.1748 0.5728 0.3332 1.0
C C10 4 0.2414 0.0803 0.0493 1.0
C C11 4 0.2787 0.5747 0.8829 1.0
C C12 4 0.3191 0.7183 0.8400 1.0
S S13 4 0.2440 0.1016 0.7784 1.0
O O14 4 0.2643 0.2071 0.0095 1.0
O O15 4 0.3787 0.6110 0.5582 1.0
]
|
[0.304,0.274,0.324,0.433,0.358,0.42,0.828,0.246,0.649,0.574,0.939,0.53,0.176,0.461,0.463,0.213,0.558,0.348,0.285,0.563,1.0,0.971,0.787,0.387,0.314,0.285,0.283,0.279,0.274,0.26,0.253,0.253,0.25,0.213,0.202,0.198,0.194,0.185,0.175,0.171]
|
COD
|
2240484
|
F2O6S2Xe
|
data_[S8Xe4O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
Xe 2.6000 2.16 0.6200
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 [6.7060]
_cell_length_b [13.2370]
_cell_length_c [9.6712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [S2Xe(O3F)2]
_chemical_formula_sum '[S8 Xe4 O24 F8]'
_cell_volume [685.2003]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 4 0.0877 0.5374 0.7537 1.0
S S1 4 0.3813 0.2007 0.7077 1.0
Xe Xe2 4 0.2748 0.6274 0.2739 1.0
O O3 4 0.0698 0.6246 0.6629 1.0
O O4 4 0.1352 0.5314 0.3717 1.0
O O5 4 0.1376 0.5430 0.9174 1.0
O O6 4 0.3484 0.1868 0.5501 1.0
O O7 4 0.4068 0.1177 0.8095 1.0
O O8 4 0.4168 0.7220 0.1743 1.0
F F9 4 0.1465 0.2416 0.1597 1.0
F F10 4 0.3010 0.0266 0.2802 1.0
]
|
[0.149,0.428,0.379,0.333,0.642,0.708,0.407,0.432,0.784,0.663,0.646,0.707,0.612,0.686,0.425,0.437,0.822,0.927,0.723,0.32,1.0,0.412,0.402,0.336,0.323,0.306,0.302,0.297,0.285,0.284,0.268,0.267,0.242,0.231,0.225,0.214,0.211,0.204,0.202,0.202]
|
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