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
|
2243275
|
C3H3N4O3Tl
|
data_[Tl4H8C12N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0731]
_cell_length_b [3.7458]
_cell_length_c [16.9805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlH2C3N4O3]
_chemical_formula_sum '[Tl4 H8 C12 N16 O12]'
_cell_volume [637.4093]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0588 0.0482 0.3606 1.0
H H1 4 0.4712 0.0410 0.4166 1.0
H H2 4 0.4827 0.0242 0.6755 1.0
C C3 4 0.2298 0.1810 0.2013 1.0
C C4 4 0.2653 0.1330 0.1185 1.0
C C5 4 0.3828 0.2460 0.0839 1.0
N N6 4 0.1809 0.5100 0.5642 1.0
N N7 4 0.3245 0.1480 0.7450 1.0
N N8 4 0.3648 0.1720 0.0070 1.0
N N9 4 0.4966 0.1100 0.6207 1.0
O O10 4 0.1164 0.0721 0.2187 1.0
O O11 4 0.2375 0.0076 0.9946 1.0
O O12 4 0.2851 0.0779 0.8210 1.0
]
|
[0.554,0.355,0.943,0.594,0.741,0.857,0.55,0.658,0.339,0.858,0.515,0.445,0.209,0.436,0.234,0.584,0.554,0.842,0.29,0.475,1.0,0.648,0.635,0.592,0.588,0.565,0.543,0.527,0.517,0.481,0.466,0.445,0.444,0.425,0.417,0.412,0.399,0.399,0.385,0.366]
|
COD
|
2231175
|
C14H12CuN4O4
|
data_[Cu4H48C56N16O16]
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 [C2/c]
_cell_length_a [21.4350]
_cell_length_b [5.2740]
_cell_length_c [14.1640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH12C14(NO)4]
_chemical_formula_sum '[Cu4 H48 C56 N16 O16]'
_cell_volume [1431.1066]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.5000 0.0000 1.0
H H1 8 0.0170 0.0067 0.8866 1.0
H H2 8 0.0762 0.1780 0.2560 1.0
H H3 8 0.1568 0.3726 0.6760 1.0
H H4 8 0.1821 0.0435 0.0656 1.0
H H5 8 0.1852 0.0180 0.7998 1.0
H H6 8 0.2092 0.3856 0.4003 1.0
C C7 8 0.0296 0.0553 0.6437 1.0
C C8 8 0.1131 0.4503 0.9561 1.0
C C9 8 0.1252 0.2554 0.6786 1.0
C C10 8 0.1412 0.0594 0.7469 1.0
C C11 8 0.1844 0.3469 0.9795 1.0
C C12 8 0.2092 0.1269 0.0393 1.0
C C13 8 0.2256 0.4679 0.9405 1.0
N N14 8 0.0542 0.2532 0.6132 1.0
N N15 8 0.0811 0.0645 0.2238 1.0
O O16 8 0.0857 0.3830 0.3895 1.0
O O17 8 0.0864 0.6465 0.5125 1.0
]
|
[0.217,0.871,0.736,0.323,0.313,0.276,0.194,0.463,0.409,0.325,0.824,0.695,0.669,0.31,0.647,0.2,0.729,0.392,0.794,0.988,1.0,0.424,0.363,0.23,0.225,0.223,0.215,0.191,0.188,0.177,0.162,0.161,0.143,0.139,0.128,0.128,0.128,0.119,0.118,0.113]
|
COD
|
2234890
|
C17H16O6
|
data_[H64C68O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.4168]
_cell_length_b [4.9300]
_cell_length_c [15.5470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16C17O6]
_chemical_formula_sum '[H64 C68 O24]'
_cell_volume [1458.0847]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0029 0.1295 0.7001 1.0
H H1 8 0.0372 0.3712 0.3789 1.0
H H2 8 0.0510 0.1700 0.0796 1.0
H H3 8 0.0966 0.3604 0.0393 1.0
H H4 8 0.1170 0.7398 0.2078 1.0
H H5 8 0.1347 0.1389 0.1165 1.0
H H6 8 0.2178 0.4760 0.2648 1.0
H H7 8 0.2434 0.0090 0.9251 1.0
C C8 8 0.0663 0.4174 0.7873 1.0
C C9 8 0.0738 0.3919 0.3553 1.0
C C10 8 0.0926 0.1785 0.0623 1.0
C C11 8 0.1211 0.3904 0.7545 1.0
C C12 8 0.1337 0.2283 0.3905 1.0
C C13 8 0.1404 0.0238 0.4622 1.0
C C14 8 0.1812 0.4517 0.2881 1.0
C C15 8 0.1881 0.2575 0.3560 1.0
C C16 4 0.0000 0.2479 0.7500 1.0
O O17 8 0.0860 0.0191 0.4909 1.0
O O18 8 0.1900 0.1286 0.9930 1.0
O O19 8 0.2474 0.8937 0.8845 1.0
]
|
[0.258,0.626,0.223,0.277,0.893,0.527,0.305,0.559,0.416,0.527,0.895,0.894,0.92,0.833,0.287,0.682,0.892,0.429,0.273,0.884,1.0,0.757,0.677,0.432,0.352,0.344,0.332,0.331,0.319,0.303,0.302,0.3,0.255,0.231,0.214,0.2,0.199,0.178,0.14,0.137]
|
COD
|
2231991
|
C4H10BrNO
|
data_[H40C16Br4N4O4]
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 [6.1247]
_cell_length_b [10.3063]
_cell_length_c [10.1141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C4BrNO]
_chemical_formula_sum '[H40 C16 Br4 N4 O4]'
_cell_volume [628.1201]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0308 0.5095 0.8628 1.0
H H1 4 0.0319 0.2119 0.3404 1.0
H H2 4 0.1372 0.0808 0.1480 1.0
H H3 4 0.2221 0.5824 0.9646 1.0
H H4 4 0.2241 0.2020 0.9268 1.0
H H5 4 0.2732 0.6098 0.7410 1.0
H H6 4 0.2788 0.2193 0.7024 1.0
H H7 4 0.3739 0.0758 0.1318 1.0
H H8 4 0.4801 0.5347 0.8272 1.0
H H9 4 0.4831 0.2170 0.3026 1.0
C C10 4 0.1915 0.5094 0.9004 1.0
C C11 4 0.1926 0.2149 0.3781 1.0
C C12 4 0.3199 0.5280 0.7893 1.0
C C13 4 0.3228 0.2082 0.2657 1.0
Br Br14 4 0.2510 0.6197 0.4272 1.0
N N15 4 0.2813 0.0830 0.1937 1.0
O O16 4 0.2489 0.1094 0.4694 1.0
]
|
[0.329,0.422,0.252,0.647,0.296,0.252,0.461,0.252,0.351,0.422,0.54,0.683,0.615,0.587,0.691,0.574,0.513,0.356,0.997,0.516,1.0,0.686,0.609,0.543,0.494,0.417,0.376,0.365,0.36,0.359,0.348,0.323,0.323,0.305,0.273,0.271,0.26,0.259,0.241,0.239]
|
COD
|
2214377
|
C6H6Ag3N6O3Tb
|
data_[Tb2Ag6H12C12N12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [6.6692]
_cell_length_b [6.6692]
_cell_length_c [18.3710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [TbAg3H6C6(N2O)3]
_chemical_formula_sum '[Tb2 Ag6 H12 C12 N12 O6]'
_cell_volume [707.6376]
_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
[
Tb Tb0 2 0.0000 0.0000 0.2500 1.0
Ag Ag1 6 0.0000 0.5000 0.0000 1.0
H H2 12 0.0000 0.4199 0.2086 1.0
C C3 12 0.0000 0.3442 0.5970 1.0
N N4 12 0.0000 0.2586 0.6502 1.0
O O5 6 0.0000 0.3630 0.2500 1.0
]
|
[0.436,0.408,0.344,0.215,0.671,0.564,0.654,0.201,0.716,0.771,0.611,0.774,0.316,0.868,0.756,0.536,0.368,0.473,0.627,0.58,1.0,0.9,0.877,0.799,0.568,0.553,0.414,0.386,0.368,0.326,0.324,0.279,0.245,0.235,0.228,0.212,0.208,0.198,0.198,0.194]
|
COD
|
2215453
|
C16H12N8S2
|
data_[H12C16S2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4720]
_cell_length_b [7.9623]
_cell_length_c [9.7363]
_cell_angle_alpha [91.0100]
_cell_angle_beta [93.9600]
_cell_angle_gamma [105.5700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C8SN4]
_chemical_formula_sum '[H12 C16 S2 N8]'
_cell_volume [407.3763]
_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 0.0098 0.9973 0.8233 1.0
H H1 2 0.1813 0.7667 0.9841 1.0
H H2 2 0.2404 0.4775 0.6737 1.0
H H3 2 0.3071 0.8511 0.4966 1.0
H H4 2 0.3481 0.0327 0.6842 1.0
H H5 2 0.3538 0.2295 0.2295 1.0
C C6 2 0.0012 0.0774 0.2527 1.0
C C7 2 0.1725 0.8343 0.5528 1.0
C C8 2 0.1987 0.9445 0.6642 1.0
C C9 2 0.2173 0.2118 0.2844 1.0
C C10 2 0.2295 0.3198 0.3983 1.0
C C11 2 0.2941 0.7268 0.0422 1.0
C C12 2 0.4589 0.4667 0.4347 1.0
C C13 2 0.4851 0.3957 0.7878 1.0
S S14 2 0.2016 0.6119 0.1864 1.0
N N15 2 0.0351 0.2970 0.4811 1.0
N N16 2 0.3381 0.3183 0.8806 1.0
N N17 2 0.3944 0.4696 0.6762 1.0
N N18 2 0.4702 0.2465 0.9794 1.0
]
|
[0.295,0.281,0.336,0.217,0.245,0.236,0.347,0.455,0.292,0.22,0.471,0.274,0.498,0.255,0.387,0.196,0.348,0.63,0.403,0.481,1.0,0.796,0.541,0.51,0.497,0.403,0.381,0.266,0.25,0.235,0.187,0.186,0.182,0.174,0.168,0.162,0.162,0.16,0.152,0.15]
|
COD
|
2206019
|
C7H5NO3S
|
data_[H20C28S4N4O12]
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 [9.4722]
_cell_length_b [6.9227]
_cell_length_c [11.7322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7SNO3]
_chemical_formula_sum '[H20 C28 S4 N4 O12]'
_cell_volume [748.9825]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0588 0.6481 0.8664 1.0
H H1 4 0.1117 0.6233 0.5188 1.0
H H2 4 0.3004 0.6725 0.6815 1.0
H H3 4 0.3838 0.0378 0.9087 1.0
H H4 4 0.4470 0.5508 0.1953 1.0
C C5 4 0.1361 0.6284 0.9328 1.0
C C6 4 0.1685 0.7373 0.5235 1.0
C C7 4 0.2223 0.0356 0.4444 1.0
C C8 4 0.2818 0.7340 0.1206 1.0
C C9 4 0.3373 0.0646 0.5404 1.0
C C10 4 0.3685 0.5699 0.1296 1.0
C C11 4 0.4147 0.2483 0.5331 1.0
S S12 4 0.2107 0.2291 0.3459 1.0
N N13 4 0.3511 0.1580 0.9311 1.0
O O14 4 0.0822 0.1577 0.8379 1.0
O O15 4 0.2454 0.1705 0.2388 1.0
O O16 4 0.4795 0.6921 0.3954 1.0
]
|
[0.286,0.335,0.224,0.265,0.616,0.223,0.765,0.487,0.335,0.325,0.428,0.94,0.645,0.958,0.645,0.499,0.772,0.911,0.954,0.348,1.0,0.925,0.869,0.822,0.712,0.667,0.589,0.581,0.512,0.496,0.46,0.448,0.446,0.404,0.403,0.394,0.372,0.363,0.348,0.325]
|
COD
|
2232202
|
C4H7CuNO5
|
data_[Cu4H28C16N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5630]
_cell_length_b [9.8700]
_cell_length_c [10.8760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH7C4NO5]
_chemical_formula_sum '[Cu4 H28 C16 N4 O20]'
_cell_volume [694.2281]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1497 0.7353 0.7475 1.0
H H1 4 0.1022 0.1840 0.9450 1.0
H H2 4 0.1030 0.7120 0.5220 1.0
H H3 4 0.2432 0.5463 0.0495 1.0
H H4 4 0.3282 0.1489 0.1949 1.0
H H5 4 0.3989 0.0440 0.6429 1.0
H H6 4 0.4540 0.6970 0.1560 1.0
H H7 4 0.4639 0.0233 0.1674 1.0
C C8 4 0.1136 0.0246 0.6977 1.0
C C9 4 0.2927 0.5265 0.1378 1.0
C C10 4 0.4669 0.1212 0.1828 1.0
C C11 4 0.4798 0.6931 0.4293 1.0
N N12 4 0.3836 0.6503 0.2014 1.0
O O13 4 0.0197 0.5554 0.2551 1.0
O O14 4 0.0321 0.6781 0.5754 1.0
O O15 4 0.0726 0.1497 0.6814 1.0
O O16 4 0.3198 0.7321 0.9127 1.0
O O17 4 0.4101 0.1772 0.9674 1.0
]
|
[0.184,0.259,0.427,0.539,0.55,0.452,0.182,0.24,0.471,0.516,0.371,0.338,0.44,0.607,0.619,0.374,0.627,0.297,0.388,0.59,1.0,0.887,0.827,0.731,0.719,0.661,0.616,0.548,0.523,0.501,0.487,0.423,0.418,0.405,0.388,0.381,0.374,0.373,0.361,0.357]
|
COD
|
2107533
|
O3PbTi
|
data_[Ti1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9702]
_cell_length_b [3.9702]
_cell_length_c [3.9702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TiPbO3]
_chemical_formula_sum '[Ti1 Pb1 O3]'
_cell_volume [62.5802]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.5000 0.5000 0.5000 1.0
Pb Pb1 1 0.0000 0.0000 0.0000 1.0
O O2 3 0.0000 0.5000 0.5000 1.0
]
|
[0.74,0.631,0.841,0.938,0.89,0.791,0.791,0.986,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.889,0.697,0.655,0.479,0.42,0.371,0.271,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2018379
|
C4H8Cl6OS
|
data_[H32C16S4Cl24O4]
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 [5.9679]
_cell_length_b [9.0041]
_cell_length_c [23.7346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C4SCl6O]
_chemical_formula_sum '[H32 C16 S4 Cl24 O4]'
_cell_volume [1243.0668]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0043 0.0190 0.8253 1.0
H H1 4 0.0471 0.6210 0.3671 1.0
H H2 4 0.0590 0.2250 0.4100 1.0
H H3 4 0.1296 0.7360 0.1466 1.0
H H4 4 0.1925 0.7010 0.0885 1.0
H H5 4 0.2109 0.0190 0.8789 1.0
H H6 4 0.4553 0.0982 0.7853 1.0
H H7 4 0.4637 0.2209 0.0927 1.0
C C8 4 0.0583 0.5153 0.3647 1.0
C C9 4 0.0944 0.7491 0.6070 1.0
C C10 4 0.4037 0.1691 0.7559 1.0
C C11 4 0.4478 0.2125 0.5625 1.0
S S12 4 0.1274 0.5563 0.5926 1.0
Cl Cl13 4 0.1592 0.1551 0.5444 1.0
Cl Cl14 4 0.1858 0.0954 0.7004 1.0
Cl Cl15 4 0.2978 0.1777 0.2880 1.0
Cl Cl16 4 0.3576 0.7233 0.7716 1.0
Cl Cl17 4 0.3689 0.5596 0.9163 1.0
Cl Cl18 4 0.4788 0.6954 0.4962 1.0
O O19 4 0.3674 0.5151 0.6240 1.0
]
|
[0.38,0.278,0.266,0.546,0.347,0.382,0.329,0.319,0.83,0.602,0.543,0.256,0.395,0.365,0.419,0.371,0.592,0.591,0.601,0.598,1.0,0.973,0.943,0.886,0.798,0.75,0.611,0.58,0.53,0.522,0.521,0.484,0.444,0.44,0.425,0.401,0.38,0.362,0.36,0.36]
|
COD
|
2104769
|
Bi2Ga4O9
|
data_[Ga8Bi4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.7333]
_cell_length_b [8.1730]
_cell_length_c [5.8228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ga4Bi2O9]
_chemical_formula_sum '[Ga8 Bi4 O18]'
_cell_volume [368.0258]
_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
[
Ga Ga0 4 0.0000 0.0000 0.2568 1.0
Ga Ga1 4 0.1472 0.3348 0.5000 1.0
Bi Bi2 4 0.1632 0.6646 0.0000 1.0
O O3 8 0.1349 0.2090 0.2400 1.0
O O4 4 0.1260 0.8920 0.5000 1.0
O O5 4 0.1500 0.9230 0.0000 1.0
O O6 2 0.0000 0.5000 0.5000 1.0
]
|
[0.492,0.241,0.385,0.759,0.524,0.421,0.982,0.537,0.736,0.483,0.765,0.12,0.71,0.354,0.323,0.665,0.832,0.441,0.751,0.741,1.0,0.517,0.474,0.443,0.357,0.345,0.324,0.319,0.304,0.3,0.29,0.277,0.262,0.251,0.242,0.227,0.2,0.199,0.197,0.197]
|
COD
|
2219433
|
C10H14N8O5
|
data_[H28C20N16O10]
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 [Pmmn]
_cell_length_a [10.2920]
_cell_length_b [12.2860]
_cell_length_c [4.9530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [H14C10N8O5]
_chemical_formula_sum '[H28 C20 N16 O10]'
_cell_volume [626.2945]
_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 0.1423 0.2973 0.6354 1.0
H H1 4 0.0000 0.1681 0.2714 1.0
H H2 4 0.0000 0.3248 0.0191 1.0
H H3 4 0.0596 0.5000 0.4574 1.0
H H4 4 0.1523 0.0000 0.3027 1.0
H H5 4 0.2359 0.5000 0.9117 1.0
C C6 8 0.1843 0.1566 0.7983 1.0
C C7 4 0.0000 0.1525 0.0774 1.0
C C8 4 0.0000 0.2593 0.9062 1.0
C C9 4 0.1705 0.0000 0.1105 1.0
N N10 8 0.1172 0.2490 0.7497 1.0
N N11 8 0.1188 0.0989 0.9942 1.0
O O12 8 0.2141 0.3720 0.3073 1.0
O O13 2 0.0000 0.5000 0.5795 1.0
]
|
[0.3,0.08,0.817,0.235,0.568,0.508,0.435,0.25,0.423,0.99,0.289,0.191,0.658,0.446,0.627,0.215,0.496,0.221,0.456,0.889,1.0,0.935,0.91,0.739,0.665,0.659,0.578,0.516,0.452,0.451,0.413,0.399,0.371,0.324,0.298,0.292,0.276,0.273,0.269,0.246]
|
COD
|
2019438
|
C3H3N3OS3
|
data_[H12C12S12N12O4]
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 [8.6470]
_cell_length_b [5.8620]
_cell_length_c [14.6740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C3S3N3O]
_chemical_formula_sum '[H12 C12 S12 N12 O4]'
_cell_volume [726.9805]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3951 0.0387 0.6206 1.0
H H1 4 0.3963 0.1731 0.5284 1.0
H H2 4 0.4496 0.6592 0.8932 1.0
C C3 4 0.2172 0.0834 0.1348 1.0
C C4 4 0.3897 0.1199 0.1374 1.0
C C5 4 0.4370 0.1692 0.5945 1.0
S S6 4 0.0669 0.7333 0.9393 1.0
S S7 4 0.1582 0.1376 0.8473 1.0
S S8 4 0.1928 0.6636 0.6947 1.0
N N9 4 0.0113 0.7256 0.6931 1.0
N N10 4 0.1163 0.2291 0.0892 1.0
N N11 4 0.1829 0.5826 0.4077 1.0
O O12 4 0.4841 0.5238 0.6742 1.0
]
|
[0.322,0.365,0.516,0.276,0.258,0.289,0.367,0.168,0.233,0.593,0.623,0.147,0.68,0.257,0.672,0.584,0.583,0.721,0.565,0.449,1.0,0.718,0.543,0.528,0.522,0.45,0.395,0.317,0.311,0.25,0.243,0.243,0.238,0.211,0.185,0.173,0.167,0.162,0.152,0.147]
|
COD
|
2205395
|
C8H12Br2O4
|
data_[H24C16Br4O8]
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 [8.0480]
_cell_length_b [10.0390]
_cell_length_c [7.2980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C4BrO2]
_chemical_formula_sum '[H24 C16 Br4 O8]'
_cell_volume [579.6096]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0583 0.0695 0.8558 1.0
H H1 4 0.0936 0.1455 0.2336 1.0
H H2 4 0.0946 0.6165 0.5548 1.0
H H3 4 0.1387 0.2398 0.0773 1.0
H H4 4 0.3759 0.5996 0.3706 1.0
H H5 4 0.4393 0.0254 0.7749 1.0
C C6 4 0.0135 0.0710 0.9705 1.0
C C7 4 0.1324 0.1476 0.1154 1.0
C C8 4 0.4162 0.5692 0.2605 1.0
C C9 4 0.4221 0.1412 0.2526 1.0
Br Br10 4 0.2428 0.5965 0.0468 1.0
O O11 4 0.2979 0.0841 0.1334 1.0
O O12 4 0.4076 0.2362 0.3458 1.0
]
|
[0.24,0.28,0.34,0.323,0.473,0.268,0.339,0.276,0.298,0.509,0.427,0.603,0.542,0.663,0.46,0.259,0.511,0.459,0.465,0.794,1.0,0.94,0.699,0.524,0.508,0.485,0.474,0.454,0.417,0.406,0.401,0.395,0.393,0.368,0.321,0.307,0.302,0.297,0.291,0.286]
|
COD
|
2014857
|
GdO8RbW2
|
data_[Rb4Gd4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Gd 1.2000 1.8000 1.0750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6953]
_cell_length_b [10.5017]
_cell_length_c [7.6064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.5040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbGd(WO4)2]
_chemical_formula_sum '[Rb4 Gd4 W8 O32]'
_cell_volume [649.6080]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1985 0.7500 1.0
Gd Gd1 4 0.0000 0.2280 0.2500 1.0
W W2 8 0.1939 0.4988 0.2327 1.0
O O3 8 0.0228 0.3929 0.4703 1.0
O O4 8 0.1312 0.0767 0.1938 1.0
O O5 8 0.1869 0.4281 0.9367 1.0
O O6 8 0.2272 0.1577 0.6302 1.0
]
|
[0.519,0.343,0.495,0.832,0.636,0.54,0.715,0.373,0.853,0.533,0.908,0.669,0.878,0.913,0.679,0.878,0.42,0.884,0.42,0.813,1.0,0.934,0.815,0.745,0.729,0.698,0.548,0.476,0.475,0.378,0.353,0.353,0.353,0.341,0.324,0.307,0.289,0.282,0.274,0.272]
|
COD
|
4308609
|
C5H5K
|
data_[K8H40C40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [10.0070]
_cell_length_b [10.0070]
_cell_length_c [10.5028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [K(HC)5]
_chemical_formula_sum '[K8 H40 C40]'
_cell_volume [1051.7549]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1373 0.2131 0.1241 1.0
H H1 8 0.0050 0.6880 0.4202 1.0
H H2 8 0.0114 0.6419 0.8299 1.0
H H3 8 0.0794 0.1119 0.7928 1.0
H H4 8 0.0978 0.8497 0.5611 1.0
H H5 8 0.1067 0.6650 0.1398 1.0
C C6 8 0.0863 0.3247 0.8478 1.0
C C7 8 0.0967 0.3070 0.3961 1.0
C C8 8 0.1348 0.1930 0.8280 1.0
C C9 8 0.1798 0.1925 0.4061 1.0
C C10 8 0.1902 0.7284 0.1360 1.0
]
|
[0.379,0.197,0.43,0.36,0.22,0.424,0.798,0.729,0.3,0.413,0.494,0.338,0.62,0.461,0.407,0.41,0.653,0.426,0.279,0.541,1.0,0.389,0.196,0.149,0.098,0.088,0.082,0.073,0.069,0.067,0.064,0.053,0.052,0.045,0.044,0.043,0.041,0.04,0.036,0.035]
|
COD
|
2200234
|
C7F5N
|
data_[C56N8F40]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.6864]
_cell_length_b [9.5175]
_cell_length_c [18.3480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [C7NF5]
_chemical_formula_sum '[C56 N8 F40]'
_cell_volume [1342.2537]
_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
[
C C0 16 0.1553 0.0769 0.8636 1.0
C C1 16 0.1559 0.0419 0.0935 1.0
C C2 8 0.0000 0.1014 0.0725 1.0
C C3 8 0.0000 0.1383 0.8414 1.0
C C4 8 0.0000 0.2381 0.2968 1.0
N N5 8 0.0000 0.1394 0.2613 1.0
F F6 16 0.1943 0.1339 0.6567 1.0
F F7 16 0.1946 0.4004 0.9285 1.0
F F8 8 0.0000 0.2150 0.0303 1.0
]
|
[0.398,0.614,0.605,0.525,0.824,0.469,0.926,0.883,0.779,0.552,0.729,0.337,0.856,0.856,0.37,0.511,0.712,0.743,0.689,0.528,1.0,0.794,0.634,0.577,0.456,0.442,0.378,0.376,0.343,0.341,0.312,0.309,0.293,0.277,0.274,0.25,0.244,0.22,0.213,0.196]
|
COD
|
2210984
|
C42H42O7Si2
|
data_[Si6H126C126O21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.1520]
_cell_length_b [14.1520]
_cell_length_c [16.1490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Si2H42(C6O)7]
_chemical_formula_sum '[Si6 H126 C126 O21]'
_cell_volume [2800.9922]
_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
[
Si Si0 6 0.0000 0.0000 0.4007 1.0
H H1 18 0.0054 0.2281 0.3124 1.0
H H2 18 0.0149 0.8935 0.8193 1.0
H H3 18 0.0233 0.2438 0.5227 1.0
H H4 18 0.0269 0.6328 0.6458 1.0
H H5 18 0.0573 0.9181 0.9130 1.0
H H6 18 0.0815 0.5835 0.8530 1.0
H H7 18 0.0925 0.5641 0.5177 1.0
C C8 18 0.0304 0.3997 0.7129 1.0
C C9 18 0.0385 0.8671 0.8667 1.0
C C10 18 0.0429 0.5319 0.8106 1.0
C C11 18 0.0469 0.7851 0.6457 1.0
C C12 18 0.0527 0.2440 0.1077 1.0
C C13 18 0.0592 0.4858 0.2143 1.0
C C14 18 0.1050 0.8872 0.6089 1.0
O O15 18 0.0275 0.1177 0.6356 1.0
O O16 3 0.0000 0.0000 0.5000 1.0
]
|
[0.433,0.347,0.529,0.549,0.383,0.372,0.884,0.788,0.939,0.866,0.433,0.23,0.348,0.963,0.23,0.963,0.557,0.843,0.383,0.606,1.0,0.526,0.367,0.341,0.336,0.266,0.227,0.218,0.217,0.179,0.175,0.174,0.161,0.161,0.147,0.144,0.14,0.139,0.134,0.126]
|
COD
|
2013659
|
NaO26Si6Y9
|
data_[Na1Y9Si6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [P6_3/m]
_cell_length_a [9.3274]
_cell_length_b [9.3274]
_cell_length_c [6.7554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [NaY9(Si3O13)2]
_chemical_formula_sum '[Na1 Y9 Si6 O26]'
_cell_volume [508.9826]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.3333 0.6667 0.4984 0.75
Na Na1 4 0.3333 0.6667 0.4984 0.25
Y Y2 6 0.0046 0.7635 0.2500 1.0
Si Si3 6 0.0262 0.6287 0.7500 1.0
O O4 12 0.0896 0.7529 0.5610 1.0
O O5 6 0.1235 0.5249 0.7500 1.0
O O6 6 0.1717 0.4848 0.2500 1.0
O O7 2 0.0000 0.0000 0.2500 1.0
]
|
[0.498,0.244,0.673,0.747,0.541,0.735,0.652,0.812,0.776,0.917,0.455,0.472,0.679,0.788,0.477,0.845,0.997,0.87,0.784,0.982,1.0,0.336,0.257,0.247,0.24,0.219,0.211,0.204,0.179,0.161,0.152,0.141,0.127,0.116,0.106,0.105,0.098,0.092,0.089,0.088]
|
COD
|
2222451
|
C12H16N12
|
data_[H32C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1470]
_cell_length_b [7.5593]
_cell_length_c [15.4368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4(CN)3]
_chemical_formula_sum '[H32 C24 N24]'
_cell_volume [751.5071]
_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 0.0665 0.2020 0.2545 1.0
H H1 4 0.0930 0.7100 0.7180 1.0
H H2 4 0.2218 0.1566 0.1552 1.0
H H3 4 0.2360 0.0372 0.9379 1.0
H H4 4 0.3623 0.2151 0.9760 1.0
H H5 4 0.3904 0.5550 0.0254 1.0
H H6 4 0.3922 0.0566 0.0479 1.0
H H7 4 0.3959 0.5912 0.1994 1.0
C C8 4 0.0580 0.7091 0.9168 1.0
C C9 4 0.1216 0.2009 0.0966 1.0
C C10 4 0.1369 0.6652 0.8469 1.0
C C11 4 0.1520 0.6747 0.0168 1.0
C C12 4 0.2931 0.1185 0.9917 1.0
C C13 4 0.4509 0.5540 0.1571 1.0
N N14 4 0.0330 0.7252 0.7568 1.0
N N15 4 0.0425 0.7354 0.0611 1.0
N N16 4 0.1268 0.1882 0.0117 1.0
N N17 4 0.3044 0.5677 0.8775 1.0
N N18 4 0.3389 0.5876 0.0630 1.0
N N19 4 0.3711 0.5258 0.8061 1.0
]
|
[0.304,0.296,0.258,0.327,0.25,0.614,0.141,0.153,0.523,0.19,0.261,0.48,0.821,0.148,0.414,0.283,0.407,0.746,0.24,0.508,1.0,0.7,0.435,0.291,0.289,0.287,0.28,0.258,0.183,0.179,0.161,0.151,0.15,0.138,0.127,0.127,0.118,0.099,0.092,0.084]
|
COD
|
2212630
|
C7H7BrO5
|
data_[H28C28Br4O20]
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 [3.7065]
_cell_length_b [14.4963]
_cell_length_c [15.4548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7BrO5]
_chemical_formula_sum '[H28 C28 Br4 O20]'
_cell_volume [828.1551]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0094 0.7355 0.9990 1.0
H H1 4 0.2020 0.6920 0.3550 1.0
H H2 4 0.2610 0.0920 0.4814 1.0
H H3 4 0.3320 0.5565 0.4540 1.0
H H4 4 0.4029 0.6396 0.7205 1.0
H H5 4 0.4390 0.6400 0.8900 1.0
H H6 4 0.4410 0.5479 0.8920 1.0
C C7 4 0.0164 0.6596 0.1975 1.0
C C8 4 0.0481 0.1587 0.3922 1.0
C C9 4 0.0538 0.7347 0.0604 1.0
C C10 4 0.1821 0.7346 0.2404 1.0
C C11 4 0.2210 0.6906 0.6031 1.0
C C12 4 0.2862 0.6908 0.6922 1.0
C C13 4 0.3400 0.6095 0.5546 1.0
Br Br14 4 0.1310 0.0592 0.2362 1.0
O O15 4 0.2073 0.0828 0.4287 1.0
O O16 4 0.2477 0.7389 0.3279 1.0
O O17 4 0.2601 0.6068 0.4721 1.0
O O18 4 0.4339 0.0937 0.5945 1.0
O O19 4 0.4904 0.0464 0.9050 1.0
]
|
[0.303,0.388,0.338,0.413,0.387,0.335,0.355,0.615,0.506,0.288,0.411,0.305,0.426,0.412,0.235,0.589,0.412,0.522,0.561,0.458,1.0,0.703,0.505,0.499,0.478,0.449,0.417,0.391,0.374,0.371,0.349,0.33,0.307,0.296,0.295,0.291,0.289,0.288,0.273,0.272]
|
COD
|
2015612
|
C7H7N3O3
|
data_[H28C28N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.9867]
_cell_length_b [12.5382]
_cell_length_c [12.8637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C7(NO)3]
_chemical_formula_sum '[H28 C28 N12 O12]'
_cell_volume [804.2931]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0851 0.4015 0.0264 1.0
H H1 4 0.0955 0.2599 0.7057 1.0
H H2 4 0.1017 0.2571 0.3808 1.0
H H3 4 0.1174 0.6383 0.3122 1.0
H H4 4 0.1389 0.2205 0.0618 1.0
H H5 4 0.1396 0.5778 0.0898 1.0
H H6 4 0.2276 0.2160 0.4817 1.0
C C7 4 0.0135 0.8697 0.4185 1.0
C C8 4 0.0154 0.2614 0.1015 1.0
C C9 4 0.1319 0.7131 0.3224 1.0
C C10 4 0.1791 0.1192 0.7786 1.0
C C11 4 0.1842 0.9316 0.3592 1.0
C C12 4 0.1966 0.2273 0.7596 1.0
C C13 4 0.2467 0.0457 0.3860 1.0
N N14 4 0.0221 0.0551 0.7041 1.0
N N15 4 0.0372 0.1061 0.4111 1.0
N N16 4 0.0697 0.2143 0.4404 1.0
O O17 4 0.0193 0.9223 0.8868 1.0
O O18 4 0.1262 0.9733 0.6704 1.0
O O19 4 0.1996 0.5878 0.8224 1.0
]
|
[0.368,0.243,0.172,0.308,0.465,0.416,0.213,0.662,0.315,0.512,0.226,0.511,0.472,0.22,0.749,0.619,0.625,0.668,0.629,0.496,1.0,0.851,0.582,0.552,0.442,0.42,0.35,0.296,0.261,0.258,0.226,0.209,0.206,0.206,0.183,0.152,0.148,0.137,0.134,0.129]
|
COD
|
2103589
|
Mo2O8Zr
|
data_[Zr2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7834]
_cell_length_b [5.9923]
_cell_length_c [5.2658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(MoO4)2]
_chemical_formula_sum '[Zr2 Mo4 O16]'
_cell_volume [308.2477]
_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
[
Zr Zr0 2 0.0000 0.0000 0.0000 1.0
Mo Mo1 4 0.1694 0.5000 0.6869 1.0
O O2 8 0.1132 0.2430 0.8490 1.0
O O3 4 0.1291 0.5000 0.3870 1.0
O O4 4 0.1338 0.0000 0.2580 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
|
2227936
|
C21H15BiO6
|
data_[Bi3H45C63O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
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 [R3]
_cell_length_a [19.5608]
_cell_length_b [19.5608]
_cell_length_c [4.0967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [BiH15(C7O2)3]
_chemical_formula_sum '[Bi3 H45 C63 O18]'
_cell_volume [1357.4943]
_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
[
Bi Bi0 3 0.0000 0.0000 0.0000 1.0
H H1 9 0.0165 0.2117 0.6222 1.0
H H2 9 0.0483 0.7739 0.2184 1.0
H H3 9 0.0693 0.3375 0.8307 1.0
H H4 9 0.1233 0.7232 0.4309 1.0
H H5 9 0.1962 0.4311 0.7311 1.0
C C6 9 0.0087 0.4431 0.3726 1.0
C C7 9 0.0464 0.5742 0.0116 1.0
C C8 9 0.0647 0.9145 0.2710 1.0
C C9 9 0.0692 0.2490 0.5850 1.0
C C10 9 0.1037 0.5535 0.0759 1.0
C C11 9 0.1376 0.7756 0.4690 1.0
C C12 9 0.1766 0.3804 0.6490 1.0
O O13 9 0.0144 0.8798 0.0486 1.0
O O14 9 0.0181 0.0942 0.3632 1.0
]
|
[0.267,0.589,0.589,0.517,0.794,0.821,0.482,0.691,0.337,0.779,0.494,0.803,0.409,0.772,0.788,0.769,0.578,0.828,0.852,0.87,1.0,0.873,0.85,0.764,0.663,0.657,0.651,0.502,0.498,0.486,0.485,0.473,0.419,0.418,0.4,0.396,0.377,0.374,0.365,0.345]
|
COD
|
2010797
|
C5H6Cl2IN
|
data_[H24C19.9999I4N3.9998Cl8]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0390]
_cell_length_b [7.6940]
_cell_length_c [14.1300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H24C19.9999I4N3.9998Cl8]
_chemical_formula_sum '[H24 C19.9999 I4 N3.9998 Cl8]'
_cell_volume [873.9697]
_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
[
H H0 8 0.1376 0.6051 0.4438 1.0
H H1 8 0.1530 0.0469 0.3050 1.0
H H2 8 0.1831 0.5989 0.1642 1.0
C C3 8 0.1453 0.6648 0.3867 0.8333
N N4 8 0.1453 0.6648 0.3867 0.1667
C C5 8 0.1563 0.5739 0.3042 0.8333
N N6 8 0.1563 0.5739 0.3042 0.1667
C C7 8 0.1723 0.6601 0.2206 0.8333
N N8 8 0.1723 0.6601 0.2206 0.1667
I I9 4 0.0132 0.2500 0.0747 1.0
Cl Cl10 4 0.1879 0.7500 0.6339 1.0
Cl Cl11 4 0.2142 0.2500 0.4856 1.0
]
|
[0.246,0.243,0.395,0.501,0.429,0.333,0.283,0.501,0.469,0.378,0.516,0.226,0.578,0.564,0.286,0.489,0.637,0.566,0.433,0.676,1.0,0.498,0.312,0.281,0.263,0.241,0.228,0.221,0.216,0.212,0.21,0.192,0.181,0.175,0.172,0.164,0.136,0.13,0.129,0.129]
|
COD
|
2108363
|
C17H10N2
|
data_[H40C68N8]
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 [Pccn]
_cell_length_a [4.1239]
_cell_length_b [16.4040]
_cell_length_c [17.2520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H10C17N2]
_chemical_formula_sum '[H40 C68 N8]'
_cell_volume [1167.0712]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0065 0.1492 0.8757 1.0
H H1 8 0.0583 0.6820 0.2627 1.0
H H2 8 0.0973 0.5073 0.1382 1.0
H H3 8 0.2234 0.0400 0.5162 1.0
H H4 8 0.2439 0.0633 0.2469 1.0
C C5 8 0.0070 0.1539 0.1932 1.0
C C6 8 0.0314 0.1396 0.0516 1.0
C C7 8 0.0717 0.6812 0.3802 1.0
C C8 8 0.0884 0.6859 0.5151 1.0
C C9 8 0.0971 0.6897 0.5959 1.0
C C10 8 0.1868 0.0831 0.1982 1.0
C C11 8 0.2088 0.0686 0.0598 1.0
C C12 8 0.2154 0.0406 0.6328 1.0
C C13 4 0.2500 0.7500 0.4820 1.0
N N14 4 0.2500 0.7500 0.1342 1.0
N N15 4 0.2500 0.7500 0.4036 1.0
]
|
[0.301,0.306,0.213,0.12,0.266,0.62,0.114,0.129,0.247,0.253,0.529,0.549,0.165,0.229,0.274,0.351,0.292,0.595,0.532,0.334,1.0,0.435,0.317,0.287,0.277,0.253,0.236,0.196,0.153,0.149,0.145,0.138,0.124,0.114,0.108,0.103,0.094,0.081,0.08,0.075]
|
COD
|
2206344
|
LaMg2
|
data_[La8Mg16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.8100]
_cell_length_b [8.8100]
_cell_length_c [8.8100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LaMg2]
_chemical_formula_sum '[La8 Mg16]'
_cell_volume [683.7978]
_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
[
La La0 8 0.0000 0.0000 0.5000 1.0
Mg Mg1 16 0.1250 0.1250 0.1250 1.0
]
|
[0.455,0.986,0.498,0.659,0.938,0.6,0.859,0.829,0.6,0.392,0.829,0.938,0.788,-100,-100,-100,-100,-100,-100,-100,1.0,0.977,0.738,0.612,0.463,0.461,0.322,0.279,0.181,0.137,0.133,0.12,0.0,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2240700
|
As2CrCsO7
|
data_[Cs4Cr4As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9080]
_cell_length_b [10.0806]
_cell_length_c [8.6371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsCrAs2O7]
_chemical_formula_sum '[Cs4 Cr4 As8 O28]'
_cell_volume [662.3788]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3184 0.1980 0.4575 1.0
Cr Cr1 4 0.2609 0.6003 0.2340 1.0
As As2 4 0.0687 0.6314 0.8142 1.0
As As3 4 0.3643 0.5892 0.6598 1.0
O O4 4 0.0587 0.7111 0.2486 1.0
O O5 4 0.1355 0.0742 0.7202 1.0
O O6 4 0.1637 0.5371 0.6878 1.0
O O7 4 0.1999 0.6049 0.9961 1.0
O O8 4 0.3462 0.5802 0.4662 1.0
O O9 4 0.4033 0.7403 0.7406 1.0
O O10 4 0.4833 0.5082 0.2244 1.0
]
|
[0.279,0.646,0.317,0.478,0.838,0.416,0.8,0.795,0.393,0.558,0.53,0.918,0.862,0.806,0.46,0.783,0.623,0.322,0.417,0.784,1.0,0.961,0.899,0.775,0.719,0.686,0.663,0.528,0.523,0.506,0.488,0.435,0.43,0.416,0.405,0.4,0.391,0.39,0.382,0.376]
|
COD
|
2205521
|
C7H8ClNO
|
data_[H32C28N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4420]
_cell_length_b [7.1170]
_cell_length_c [13.1620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7NClO]
_chemical_formula_sum '[H32 C28 N4 Cl4 O4]'
_cell_volume [768.1001]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0047 0.6558 0.9390 1.0
H H1 4 0.0650 0.6070 0.6480 1.0
H H2 4 0.1644 0.6353 0.8208 1.0
H H3 4 0.2199 0.0682 0.9111 1.0
H H4 4 0.3885 0.0814 0.7973 1.0
H H5 4 0.4618 0.6649 0.9358 1.0
H H6 4 0.4646 0.5188 0.8471 1.0
H H7 4 0.4786 0.7342 0.8258 1.0
C C8 4 0.0428 0.1366 0.6316 1.0
C C9 4 0.0516 0.6253 0.7980 1.0
C C10 4 0.1759 0.0846 0.8398 1.0
C C11 4 0.2103 0.1192 0.6663 1.0
C C12 4 0.2763 0.0931 0.7722 1.0
C C13 4 0.3128 0.1241 0.5870 1.0
C C14 4 0.4928 0.1366 0.6227 1.0
N N15 4 0.0161 0.0998 0.8036 1.0
Cl Cl16 4 0.2638 0.6178 0.5930 1.0
O O17 4 0.2440 0.1171 0.4949 1.0
]
|
[0.207,0.27,0.319,0.49,0.57,0.34,0.45,0.763,0.459,0.646,0.355,0.493,0.563,0.506,0.401,0.524,0.515,0.355,0.304,0.639,1.0,0.498,0.359,0.217,0.156,0.138,0.127,0.105,0.093,0.091,0.09,0.088,0.087,0.084,0.082,0.079,0.075,0.069,0.068,0.058]
|
COD
|
2225566
|
C16H6N2O2
|
data_[H12C32N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8256]
_cell_length_b [7.0183]
_cell_length_c [21.2490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C8NO]
_chemical_formula_sum '[H12 C32 N4 O4]'
_cell_volume [570.4205]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2248 0.5773 0.0577 1.0
H H1 4 0.3562 0.5750 0.1636 1.0
H H2 4 0.3903 0.1631 0.7892 1.0
C C3 4 0.1889 0.6593 0.3325 1.0
C C4 4 0.3218 0.6625 0.4718 1.0
C C5 4 0.3331 0.6823 0.0762 1.0
C C6 4 0.3504 0.0032 0.8676 1.0
C C7 4 0.4090 0.6815 0.1396 1.0
C C8 4 0.4171 0.6610 0.5399 1.0
C C9 4 0.4220 0.0015 0.9327 1.0
C C10 4 0.4369 0.1622 0.8323 1.0
N N11 4 0.0797 0.7409 0.8057 1.0
O O12 4 0.1552 0.7052 0.9498 1.0
]
|
[0.308,0.295,0.273,0.298,0.282,0.375,0.258,0.472,0.092,0.491,0.148,0.313,0.486,0.613,0.316,0.563,0.455,0.877,0.673,0.279,1.0,0.826,0.542,0.463,0.427,0.42,0.37,0.262,0.245,0.232,0.232,0.207,0.182,0.178,0.174,0.147,0.132,0.129,0.126,0.12]
|
COD
|
2208858
|
C4H14I2N2
|
data_[H28C8I4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8983]
_cell_length_b [8.8210]
_cell_length_c [11.9810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C2IN]
_chemical_formula_sum '[H28 C8 I4 N4]'
_cell_volume [516.5884]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0010 0.1119 0.8588 1.0
H H1 4 0.1621 0.7381 0.0039 1.0
H H2 4 0.1753 0.0116 0.4105 1.0
H H3 4 0.1915 0.2295 0.8296 1.0
H H4 4 0.2137 0.6635 0.1222 1.0
H H5 4 0.2255 0.1549 0.9377 1.0
H H6 4 0.2364 0.0890 0.5275 1.0
C C7 4 0.0728 0.6946 0.0663 1.0
C C8 4 0.0915 0.0577 0.4734 1.0
I I9 4 0.4020 0.1002 0.1646 1.0
N N10 4 0.1041 0.1887 0.8851 1.0
]
|
[0.252,0.31,0.272,0.25,0.432,0.402,0.292,0.238,0.377,0.505,0.534,0.552,0.436,0.438,0.515,0.453,0.535,0.479,0.561,0.55,1.0,0.918,0.835,0.713,0.661,0.628,0.596,0.573,0.526,0.492,0.469,0.443,0.427,0.398,0.388,0.384,0.363,0.359,0.349,0.345]
|
COD
|
2013324
|
Cd2O12Rb2S3
|
data_[Rb8Cd8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.3910]
_cell_length_b [10.3910]
_cell_length_c [10.3910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2Cd2(SO4)3]
_chemical_formula_sum '[Rb8 Cd8 S12 O48]'
_cell_volume [1121.9462]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0648 0.0648 0.0648 1.0
Rb Rb1 4 0.1986 0.6986 0.8014 1.0
Cd Cd2 4 0.0820 0.9180 0.4180 1.0
Cd Cd3 4 0.1618 0.3382 0.6618 1.0
S S4 12 0.0260 0.7367 0.1257 1.0
O O5 12 0.0009 0.6034 0.1581 1.0
O O6 12 0.0044 0.8133 0.2419 1.0
O O7 12 0.0272 0.9387 0.7839 1.0
O O8 12 0.0799 0.1579 0.7525 1.0
]
|
[0.301,0.301,0.687,0.473,0.473,0.687,0.358,0.358,0.358,0.621,0.358,0.621,0.494,0.494,0.494,0.494,0.604,0.604,0.866,0.604,1.0,0.992,0.781,0.774,0.774,0.733,0.666,0.644,0.53,0.524,0.51,0.499,0.496,0.486,0.473,0.47,0.454,0.433,0.412,0.41]
|
COD
|
2015212
|
CoK4Mo4O15
|
data_[K8Co2Mo8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.2920]
_cell_length_b [10.2920]
_cell_length_c [8.1271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [K4CoMo4O15]
_chemical_formula_sum '[K8 Co2 Mo8 O30]'
_cell_volume [745.5311]
_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 6 0.0873 0.6953 0.1392 1.0
K K1 1 0.0000 0.0000 0.0000 1.0
K K2 1 0.0000 0.0000 0.5000 1.0
Co Co3 2 0.3333 0.6667 0.4659 1.0
Mo Mo4 6 0.0142 0.6730 0.6370 1.0
Mo Mo5 2 0.3333 0.6667 0.8580 1.0
O O6 6 0.0071 0.7888 0.7902 1.0
O O7 6 0.0116 0.7382 0.4418 1.0
O O8 6 0.1466 0.5090 0.3387 1.0
O O9 6 0.1764 0.5178 0.9496 1.0
O O10 6 0.1839 0.6631 0.6590 1.0
]
|
[0.334,0.318,0.694,0.755,0.449,0.806,0.717,0.898,0.619,0.915,0.318,0.554,0.659,0.816,0.839,0.738,0.653,0.868,0.705,0.619,1.0,0.695,0.534,0.447,0.415,0.367,0.34,0.301,0.285,0.262,0.25,0.248,0.234,0.213,0.208,0.203,0.199,0.195,0.181,0.178]
|
COD
|
2224323
|
C10H8I2N2Pd
|
data_[H32Pd4C40I8N8]
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
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2320]
_cell_length_b [9.8273]
_cell_length_c [7.6868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8PdC10(IN)2]
_chemical_formula_sum '[H32 Pd4 C40 I8 N8]'
_cell_volume [1211.6529]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0597 0.2972 0.3627 1.0
H H1 8 0.1767 0.1188 0.0499 1.0
H H2 8 0.1902 0.2837 0.5944 1.0
H H3 8 0.2495 0.0725 0.6871 1.0
Pd Pd4 4 0.0000 0.1902 0.7500 1.0
C C5 8 0.0418 0.0954 0.3248 1.0
C C6 8 0.0840 0.2128 0.4029 1.0
C C7 8 0.1524 0.0339 0.0132 1.0
C C8 8 0.1617 0.2050 0.5399 1.0
C C9 8 0.1966 0.0802 0.5952 1.0
I I10 8 0.1004 0.3790 0.9305 1.0
N N11 8 0.0755 0.0277 0.8822 1.0
]
|
[0.527,0.296,0.485,0.748,0.701,0.85,0.211,0.856,0.276,0.545,0.901,0.6,0.359,0.654,0.762,0.812,0.397,0.404,0.796,0.621,1.0,0.451,0.275,0.274,0.27,0.254,0.243,0.242,0.241,0.236,0.235,0.235,0.235,0.209,0.207,0.197,0.19,0.189,0.179,0.174]
|
COD
|
2016310
|
C5H6MnN2O6
|
data_[Mn8H48C40N16O48]
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 [Pbca]
_cell_length_a [6.7317]
_cell_length_b [17.0180]
_cell_length_c [12.9325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [MnH6C5(NO3)2]
_chemical_formula_sum '[Mn8 H48 C40 N16 O48]'
_cell_volume [1481.5481]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.1679 0.0716 0.5385 1.0
H H1 8 0.0146 0.5851 0.7783 1.0
H H2 8 0.0236 0.1162 0.8976 1.0
H H3 8 0.0273 0.0354 0.8857 1.0
H H4 8 0.1002 0.6364 0.8467 1.0
H H5 8 0.1939 0.2390 0.7095 1.0
H H6 8 0.2452 0.1893 0.0681 1.0
C C7 8 0.1763 0.5903 0.1311 1.0
C C8 8 0.2008 0.5917 0.3103 1.0
C C9 8 0.2098 0.2231 0.4034 1.0
C C10 8 0.2290 0.2083 0.2142 1.0
C C11 8 0.2457 0.1743 0.3086 1.0
N N12 8 0.1604 0.5535 0.2212 1.0
N N13 8 0.2375 0.6671 0.1272 1.0
O O14 8 0.0072 0.1133 0.6691 1.0
O O15 8 0.0455 0.5759 0.6159 1.0
O O16 8 0.1368 0.5558 0.0459 1.0
O O17 8 0.1854 0.5529 0.3935 1.0
O O18 8 0.1861 0.1909 0.4903 1.0
O O19 8 0.2022 0.2036 0.8927 1.0
]
|
[0.472,0.152,0.35,0.241,0.498,0.968,0.278,0.564,0.498,0.681,0.294,0.285,0.51,0.797,0.219,0.624,0.201,0.806,0.783,0.477,1.0,0.932,0.523,0.3,0.286,0.226,0.226,0.225,0.188,0.185,0.173,0.163,0.157,0.154,0.142,0.131,0.117,0.116,0.112,0.112]
|
COD
|
2217547
|
C15H24O4
|
data_[H96C60O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.6050]
_cell_length_b [5.5820]
_cell_length_c [10.3370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H24C15O4]
_chemical_formula_sum '[H96 C60 O16]'
_cell_volume [1477.4266]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0078 0.1138 0.1055 1.0
H H1 8 0.0191 0.4099 0.8765 1.0
H H2 8 0.0516 0.1366 0.2116 1.0
H H3 8 0.0583 0.1940 0.8855 1.0
H H4 8 0.1223 0.3729 0.4726 1.0
H H5 8 0.1232 0.4165 0.0738 1.0
H H6 8 0.1338 0.0588 0.2250 1.0
H H7 8 0.1433 0.1564 0.8208 1.0
H H8 8 0.2007 0.4841 0.1227 1.0
H H9 8 0.2026 0.0184 0.6203 1.0
H H10 8 0.2027 0.3486 0.5004 1.0
H H11 8 0.2181 0.1875 0.7362 1.0
C C12 8 0.0315 0.0234 0.1604 1.0
C C13 8 0.0383 0.2928 0.8262 1.0
C C14 8 0.1010 0.2603 0.6565 1.0
C C15 8 0.1315 0.4158 0.5607 1.0
C C16 8 0.1423 0.1103 0.7303 1.0
C C17 8 0.1852 0.3763 0.5821 1.0
C C18 8 0.1917 0.1562 0.6706 1.0
C C19 4 0.0000 0.1363 0.7500 1.0
O O20 8 0.0662 0.1143 0.5813 1.0
O O21 8 0.0731 0.4139 0.7383 1.0
]
|
[0.428,0.232,0.365,0.154,0.554,0.365,0.204,0.339,0.493,0.437,0.819,0.554,0.987,0.566,0.764,0.556,0.701,0.622,0.359,0.795,1.0,0.821,0.281,0.251,0.195,0.163,0.101,0.086,0.08,0.078,0.067,0.065,0.063,0.055,0.054,0.051,0.05,0.048,0.047,0.045]
|
COD
|
2215386
|
C20H24N2Yb2
|
data_[Yb12H144C120N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
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 [Im-3]
_cell_length_a [14.4104]
_cell_length_b [14.4104]
_cell_length_c [14.4104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [YbH12C10N]
_chemical_formula_sum '[Yb12 H144 C120 N12]'
_cell_volume [2992.4583]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 12 0.0000 0.0000 0.3783 1.0
H H1 48 0.0854 0.4143 0.3009 1.0
H H2 48 0.1261 0.2714 0.1379 1.0
H H3 24 0.0000 0.0833 0.1798 1.0
H H4 24 0.0000 0.3620 0.4490 1.0
C C5 48 0.0477 0.1756 0.3680 1.0
C C6 48 0.0765 0.1356 0.2888 1.0
C C7 24 0.0000 0.1112 0.2379 1.0
N N8 12 0.0000 0.3978 0.5000 1.0
]
|
[0.193,0.827,0.71,0.909,0.514,0.71,0.857,0.323,0.599,0.514,0.351,0.975,0.975,0.726,0.864,0.864,0.923,0.702,0.677,0.553,1.0,0.904,0.899,0.791,0.727,0.676,0.589,0.55,0.48,0.456,0.421,0.384,0.377,0.367,0.301,0.255,0.214,0.207,0.192,0.175]
|
COD
|
2300713
|
C4CoSc3
|
data_[Sc6Co2C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.3830]
_cell_length_b [4.3700]
_cell_length_c [11.9820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc3CoC4]
_chemical_formula_sum '[Sc6 Co2 C8]'
_cell_volume [177.1384]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.3119 1.0
Sc Sc1 2 0.0000 0.5000 0.5000 1.0
Co Co2 2 0.0000 0.5000 0.0000 1.0
C C3 8 0.0000 0.1663 0.1249 1.0
]
|
[0.628,0.639,0.49,0.869,0.995,0.673,0.688,0.85,0.331,0.642,0.7,0.337,0.869,0.814,0.795,0.709,0.386,0.408,-100,-100,1.0,0.829,0.73,0.455,0.354,0.12,0.115,0.092,0.071,0.07,0.045,0.041,0.036,0.031,0.025,0.018,0.009,0.001,-100,-100]
|
COD
|
2212297
|
KO7P2Yb
|
data_[K4Yb4P8O28]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5380]
_cell_length_b [10.8320]
_cell_length_c [8.5370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KYbP2O7]
_chemical_formula_sum '[K4 Yb4 P8 O28]'
_cell_volume [667.4214]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1807 0.6779 0.5659 1.0
Yb Yb1 4 0.2322 0.0970 0.7512 1.0
P P2 4 0.1311 0.1007 0.3124 1.0
P P3 4 0.4456 0.1422 0.1902 1.0
O O4 4 0.0128 0.5010 0.7103 1.0
O O5 4 0.0713 0.2264 0.2388 1.0
O O6 4 0.1354 0.0945 0.4884 1.0
O O7 4 0.3339 0.1144 0.0180 1.0
O O8 4 0.3388 0.0753 0.3055 1.0
O O9 4 0.3640 0.5855 0.2624 1.0
O O10 4 0.4586 0.2223 0.7327 1.0
]
|
[0.182,0.323,0.367,0.428,0.492,0.656,0.552,0.605,0.78,0.984,0.594,0.408,0.276,0.463,0.574,0.565,0.468,0.274,0.765,0.793,1.0,0.944,0.923,0.834,0.638,0.633,0.628,0.612,0.607,0.588,0.586,0.542,0.526,0.52,0.52,0.508,0.474,0.469,0.467,0.466]
|
COD
|
2223243
|
C14H10N4O6
|
data_[H20C28N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7947]
_cell_length_b [9.8750]
_cell_length_c [14.9262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7N2O3]
_chemical_formula_sum '[H20 C28 N8 O12]'
_cell_volume [697.1375]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0570 0.7413 0.8048 1.0
H H1 4 0.1349 0.1903 0.3370 1.0
H H2 4 0.2547 0.0419 0.4498 1.0
H H3 4 0.3526 0.0633 0.7703 1.0
H H4 4 0.4486 0.0047 0.0865 1.0
C C5 4 0.0812 0.1918 0.2030 1.0
C C6 4 0.1650 0.1304 0.1272 1.0
C C7 4 0.2004 0.1540 0.2868 1.0
C C8 4 0.3840 0.0399 0.1371 1.0
C C9 4 0.4211 0.0610 0.2994 1.0
C C10 4 0.4212 0.5176 0.1110 1.0
C C11 4 0.4939 0.5022 0.2776 1.0
N N12 4 0.0341 0.1715 0.0358 1.0
N N13 4 0.4300 0.0187 0.4580 1.0
O O14 4 0.1506 0.1386 0.9722 1.0
O O15 4 0.1701 0.0146 0.5984 1.0
O O16 4 0.1946 0.7315 0.4730 1.0
]
|
[0.29,0.308,0.21,0.229,0.427,0.492,0.199,0.231,0.25,0.368,0.336,0.512,0.368,0.33,0.231,0.305,0.364,0.404,0.458,0.133,1.0,0.845,0.485,0.477,0.402,0.39,0.341,0.319,0.262,0.259,0.246,0.239,0.238,0.205,0.18,0.16,0.143,0.142,0.141,0.136]
|
COD
|
2312431
|
C22H18O4
|
data_[H72C88O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.9610]
_cell_length_b [37.6935]
_cell_length_c [7.2034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C11O2]
_chemical_formula_sum '[H72 C88 O16]'
_cell_volume [1618.5388]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0180 0.5604 0.8742 1.0
H H1 8 0.0590 0.1537 0.1164 1.0
H H2 8 0.0823 0.5965 0.3750 1.0
H H3 8 0.0890 0.7148 0.5932 1.0
H H4 8 0.1253 0.1175 0.6306 1.0
H H5 8 0.1573 0.5111 0.8560 1.0
H H6 8 0.1701 0.2322 0.6289 1.0
H H7 8 0.1998 0.5458 0.3596 1.0
H H8 8 0.2491 0.7240 0.4215 1.0
C C9 8 0.0188 0.6133 0.9213 1.0
C C10 8 0.0555 0.6784 0.0008 1.0
C C11 8 0.0611 0.1006 0.0717 1.0
C C12 8 0.0898 0.0353 0.9989 1.0
C C13 8 0.1049 0.5793 0.9240 1.0
C C14 8 0.1168 0.5272 0.4170 1.0
C C15 8 0.1421 0.6415 0.9945 1.0
C C16 8 0.1460 0.1347 0.0682 1.0
C C17 8 0.1818 0.0719 0.9986 1.0
C C18 8 0.2030 0.0069 0.9154 1.0
C C19 8 0.2450 0.7158 0.5505 1.0
O O20 8 0.1567 0.1809 0.5623 1.0
O O21 8 0.1611 0.7035 0.0581 1.0
]
|
[0.333,0.365,0.465,0.262,0.229,0.479,0.221,0.601,0.776,0.37,0.294,0.972,0.763,0.864,0.581,0.71,0.453,0.563,0.718,0.239,1.0,0.112,0.102,0.096,0.088,0.082,0.081,0.074,0.069,0.059,0.057,0.048,0.047,0.046,0.045,0.043,0.041,0.037,0.032,0.031]
|
COD
|
2211734
|
C10H20Cl2N4Pd
|
data_[H40Pd2C20N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0324]
_cell_length_b [8.3664]
_cell_length_c [11.8462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20PdC10(N2Cl)2]
_chemical_formula_sum '[H40 Pd2 C20 N8 Cl4]'
_cell_volume [708.4915]
_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 0.0369 0.2092 0.5389 1.0
H H1 4 0.0371 0.0022 0.1453 1.0
H H2 4 0.1614 0.5455 0.1871 1.0
H H3 4 0.1898 0.1928 0.0153 1.0
H H4 4 0.2194 0.5306 0.7765 1.0
H H5 4 0.2284 0.5505 0.6450 1.0
H H6 4 0.2339 0.0197 0.5220 1.0
H H7 4 0.3555 0.1907 0.3808 1.0
H H8 4 0.3722 0.6003 0.2276 1.0
H H9 4 0.4166 0.1158 0.6179 1.0
Pd Pd10 2 0.5000 0.0000 0.0000 1.0
C C11 4 0.1711 0.2374 0.5760 1.0
C C12 4 0.1737 0.0112 0.1902 1.0
C C13 4 0.2870 0.0870 0.5992 1.0
C C14 4 0.2891 0.5064 0.2098 1.0
C C15 4 0.3164 0.2456 0.8067 1.0
N N16 4 0.2272 0.1782 0.1957 1.0
N N17 4 0.3552 0.0944 0.8243 1.0
Cl Cl18 4 0.2941 0.7117 0.4426 1.0
]
|
[0.253,0.275,0.137,0.47,0.368,0.48,0.511,0.337,0.277,0.366,0.173,0.7,0.438,0.444,0.15,0.52,0.688,0.484,0.564,0.28,1.0,0.691,0.603,0.533,0.53,0.525,0.523,0.508,0.486,0.474,0.474,0.44,0.435,0.433,0.384,0.38,0.364,0.363,0.349,0.332]
|
COD
|
2020895
|
C2H10Cl4CuN6
|
data_[Cu4H40C8N24Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [8.4242]
_cell_length_b [10.0515]
_cell_length_c [13.1557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [CuH10C2(N3Cl2)2]
_chemical_formula_sum '[Cu4 H40 C8 N24 Cl16]'
_cell_volume [1113.9700]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2500 0.0000 0.7623 1.0
H H1 8 0.1021 0.1183 0.0644 1.0
H H2 8 0.1194 0.6548 0.2038 1.0
H H3 8 0.1225 0.1062 0.1791 1.0
H H4 8 0.1535 0.6201 0.0380 1.0
H H5 8 0.2397 0.2135 0.5224 1.0
C C6 8 0.2430 0.2484 0.1206 1.0
N N7 8 0.1450 0.1463 0.1214 1.0
N N8 8 0.1947 0.7060 0.2093 1.0
N N9 8 0.2194 0.6880 0.0359 1.0
Cl Cl10 8 0.0515 0.5296 0.8506 1.0
Cl Cl11 8 0.0983 0.1108 0.8747 1.0
]
|
[0.241,0.422,0.384,0.526,0.633,0.621,0.623,0.434,0.739,0.565,0.61,0.149,0.247,0.316,0.646,0.572,0.374,0.301,0.486,0.518,1.0,0.727,0.709,0.668,0.635,0.619,0.475,0.442,0.425,0.423,0.41,0.41,0.407,0.401,0.36,0.358,0.334,0.328,0.321,0.319]
|
COD
|
2014949
|
C17H14N2O2S
|
data_[H28C34S2N4O4]
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]
_cell_length_a [5.7221]
_cell_length_b [11.8543]
_cell_length_c [10.6312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H14C17S(NO)2]
_chemical_formula_sum '[H28 C34 S2 N4 O4]'
_cell_volume [721.1301]
_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 0.0428 0.6678 0.5376 1.0
H H1 4 0.0572 0.2426 0.1741 1.0
H H2 4 0.1001 0.8021 0.6973 1.0
H H3 4 0.1054 0.1023 0.3267 1.0
H H4 4 0.1228 0.5942 0.8878 1.0
H H5 4 0.1932 0.9333 0.4719 1.0
H H6 4 0.2459 0.4757 0.9232 1.0
C C7 4 0.0362 0.8560 0.3227 1.0
C C8 4 0.0439 0.2374 0.6913 1.0
C C9 4 0.0657 0.7738 0.2313 1.0
C C10 4 0.0772 0.3181 0.5973 1.0
C C11 4 0.1195 0.5289 0.9459 1.0
C C12 4 0.1815 0.1384 0.8844 1.0
C C13 4 0.2145 0.8776 0.4088 1.0
C C14 4 0.2233 0.2153 0.7762 1.0
C C15 2 0.0000 0.5000 0.1561 1.0
S S16 2 0.0000 0.5000 0.3113 1.0
N N17 4 0.1375 0.5652 0.0786 1.0
O O18 4 0.0057 0.1446 0.9479 1.0
]
|
[0.538,0.558,0.37,0.37,0.185,0.747,0.212,0.212,0.6,0.25,0.6,0.312,0.267,0.24,0.387,0.572,0.572,0.545,0.545,0.696,1.0,0.732,0.543,0.536,0.457,0.416,0.365,0.363,0.352,0.35,0.348,0.325,0.309,0.271,0.25,0.218,0.216,0.192,0.191,0.174]
|
COD
|
2236039
|
C18H24I2
|
data_[H24C18I2]
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 [P-1]
_cell_length_a [6.8912]
_cell_length_b [6.9725]
_cell_length_c [8.9927]
_cell_angle_alpha [67.9640]
_cell_angle_beta [74.3680]
_cell_angle_gamma [78.2580]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C9I]
_chemical_formula_sum '[H24 C18 I2]'
_cell_volume [383.1633]
_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 0.0197 0.3085 0.6809 1.0
H H1 2 0.0695 0.7912 0.0319 1.0
H H2 2 0.1001 0.8869 0.6070 1.0
H H3 2 0.1335 0.8991 0.7694 1.0
H H4 2 0.1357 0.3414 0.3853 1.0
H H5 2 0.1661 0.1592 0.9139 1.0
H H6 2 0.2393 0.5697 0.5278 1.0
H H7 2 0.2576 0.4803 0.2173 1.0
H H8 2 0.3203 0.5876 0.9564 1.0
H H9 2 0.3554 0.3770 0.6424 1.0
H H10 2 0.4017 0.3872 0.9079 1.0
H H11 2 0.4107 0.6858 0.6685 1.0
C C12 2 0.0445 0.3989 0.7334 1.0
C C13 2 0.0557 0.2710 0.9116 1.0
C C14 2 0.0899 0.4075 0.0021 1.0
C C15 2 0.0901 0.2866 0.1856 1.0
C C16 2 0.1085 0.8068 0.7200 1.0
C C17 2 0.1293 0.4238 0.2722 1.0
C C18 2 0.2454 0.4888 0.6412 1.0
C C19 2 0.2820 0.6277 0.7259 1.0
C C20 2 0.2919 0.4996 0.9049 1.0
I I21 2 0.3344 0.0256 0.2166 1.0
]
|
[0.187,0.385,0.377,0.242,0.365,0.46,0.526,0.447,0.247,0.494,0.309,0.267,0.3,0.201,0.456,0.449,0.298,0.804,0.502,0.554,1.0,0.95,0.943,0.866,0.731,0.713,0.708,0.572,0.556,0.528,0.526,0.516,0.513,0.481,0.462,0.462,0.457,0.454,0.433,0.432]
|
COD
|
2207567
|
C10H10Cl4CuN2O
|
data_[Cu4H40C40N8Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0050]
_cell_length_b [15.3390]
_cell_length_c [6.4370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuH10C10N2Cl4O]
_chemical_formula_sum '[Cu4 H40 C40 N8 Cl16 O4]'
_cell_volume [1382.8137]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1390 0.7500 0.0020 1.0
H H1 8 0.0662 0.0452 0.7118 1.0
H H2 8 0.1218 0.1231 0.9962 1.0
H H3 8 0.1865 0.0488 0.2742 1.0
H H4 8 0.1919 0.6009 0.2666 1.0
H H5 4 0.1931 0.2500 0.7680 1.0
H H6 4 0.2450 0.2500 0.9306 1.0
C C7 8 0.0917 0.0167 0.8266 1.0
C C8 8 0.0973 0.5736 0.8331 1.0
C C9 8 0.1251 0.0625 0.9946 1.0
C C10 8 0.1631 0.0186 0.1597 1.0
C C11 8 0.1663 0.5713 0.1536 1.0
N N12 8 0.1340 0.6177 0.9920 1.0
Cl Cl13 8 0.0541 0.6346 0.6304 1.0
Cl Cl14 4 0.0021 0.7500 0.1915 1.0
Cl Cl15 4 0.2259 0.2500 0.3058 1.0
O O16 4 0.2495 0.2500 0.8036 1.0
]
|
[0.58,0.428,0.472,0.316,0.639,0.651,0.742,0.599,0.669,0.824,0.282,0.804,0.166,0.654,0.53,0.329,0.381,0.636,0.422,0.914,1.0,0.932,0.858,0.74,0.722,0.7,0.519,0.518,0.477,0.396,0.392,0.375,0.361,0.343,0.326,0.325,0.291,0.279,0.278,0.256]
|
COD
|
2300714
|
Pt9Sc2Si3
|
data_[Sc8Si12Pt36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9760]
_cell_length_b [7.5210]
_cell_length_c [9.7020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc2(SiPt3)3]
_chemical_formula_sum '[Sc8 Si12 Pt36]'
_cell_volume [848.0979]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.1680 0.0854 0.2511 1.0
Si Si1 8 0.0885 0.2311 0.4973 1.0
Si Si2 4 0.2500 0.2500 0.0000 1.0
Pt Pt3 8 0.0590 0.0785 0.9254 1.0
Pt Pt4 8 0.1110 0.3038 0.7451 1.0
Pt Pt5 8 0.1149 0.4105 0.0748 1.0
Pt Pt6 8 0.2269 0.4140 0.4226 1.0
Pt Pt7 4 0.0000 0.3596 0.2500 1.0
]
|
[0.714,0.853,0.81,0.407,0.414,0.697,0.919,0.587,0.779,0.864,0.934,0.891,0.661,0.629,0.72,0.649,0.869,0.934,0.989,0.478,1.0,0.868,0.745,0.729,0.683,0.543,0.523,0.367,0.276,0.272,0.237,0.22,0.217,0.215,0.214,0.213,0.211,0.211,0.21,0.205]
|
COD
|
2230843
|
Ag2HNi3O12P3
|
data_[Ni12Ag8P12H4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [12.9233]
_cell_length_b [6.5678]
_cell_length_c [10.6629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ni3Ag2P3HO12]
_chemical_formula_sum '[Ni12 Ag8 P12 H4 O48]'
_cell_volume [905.0419]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 8 0.1362 0.2480 0.2087 1.0
Ni Ni1 4 0.0000 0.0000 0.9574 1.0
Ag Ag2 4 0.0000 0.0000 0.4623 1.0
Ag Ag3 4 0.2500 0.6079 0.9849 1.0
P P4 8 0.0728 0.7428 0.2068 1.0
P P5 4 0.2500 0.0898 0.9565 1.0
H H6 4 0.2500 0.1935 0.1529 1.0
O O7 8 0.0036 0.2215 0.8204 1.0
O O8 8 0.0044 0.2070 0.1000 1.0
O O9 8 0.1343 0.5544 0.1739 1.0
O O10 8 0.1494 0.5786 0.7360 1.0
O O11 8 0.1543 0.5443 0.4552 1.0
O O12 4 0.2500 0.2308 0.0756 1.0
O O13 4 0.2500 0.2383 0.8420 1.0
]
|
[0.489,0.674,0.831,0.373,0.307,0.901,0.674,0.753,0.511,0.353,0.563,0.805,0.656,0.475,0.86,0.706,0.753,0.633,0.674,0.511,1.0,0.93,0.861,0.723,0.714,0.473,0.424,0.416,0.27,0.223,0.173,0.162,0.158,0.154,0.147,0.135,0.132,0.128,0.126,0.125]
|
COD
|
2215272
|
C4H10N2O
|
data_[H40C16N8O4]
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 [7.8473]
_cell_length_b [7.7271]
_cell_length_c [9.2429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C4N2O]
_chemical_formula_sum '[H40 C16 N8 O4]'
_cell_volume [557.6141]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0250 0.0050 0.6290 1.0
H H1 4 0.0920 0.1350 0.7720 1.0
H H2 4 0.1490 0.5640 0.4860 1.0
H H3 4 0.2210 0.1220 0.2360 1.0
H H4 4 0.2620 0.6910 0.7200 1.0
H H5 4 0.2860 0.6430 0.9920 1.0
H H6 4 0.3280 0.0310 0.9670 1.0
H H7 4 0.4370 0.6080 0.7020 1.0
H H8 4 0.4430 0.5970 0.1100 1.0
H H9 4 0.4740 0.7290 0.9860 1.0
C C10 4 0.1361 0.2221 0.5775 1.0
C C11 4 0.2539 0.5134 0.5468 1.0
C C12 4 0.3388 0.6552 0.6406 1.0
C C13 4 0.3912 0.6937 0.0506 1.0
N N14 4 0.0878 0.1021 0.6715 1.0
N N15 4 0.2076 0.1322 0.1358 1.0
O O16 4 0.1154 0.2001 0.4426 1.0
]
|
[0.25,0.31,0.214,0.534,0.409,0.253,0.48,0.386,0.367,0.383,0.256,0.486,0.599,0.587,0.29,0.51,0.437,0.593,0.522,0.533,1.0,0.574,0.536,0.342,0.306,0.288,0.277,0.262,0.261,0.254,0.245,0.223,0.216,0.215,0.21,0.202,0.2,0.197,0.194,0.191]
|
COD
|
2020836
|
C12H9F
|
data_[H36C48F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.6462]
_cell_length_b [20.7390]
_cell_length_c [7.2920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H9C12F]
_chemical_formula_sum '[H36 C48 F4]'
_cell_volume [853.8680]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1880 0.2312 0.3862 1.0
H H1 8 0.1894 0.1182 0.3886 1.0
H H2 8 0.1913 0.4405 0.3901 1.0
H H3 8 0.1913 0.3282 0.3904 1.0
H H4 4 0.0000 0.0031 0.7500 0.789
H H5 4 0.0000 0.4364 0.7500 0.211
C C6 8 0.1823 0.1493 0.8329 1.0
C C7 8 0.1828 0.0823 0.8330 1.0
C C8 8 0.1843 0.2914 0.8309 1.0
C C9 8 0.1851 0.3586 0.8322 1.0
C C10 4 0.0000 0.0489 0.7500 1.0
C C11 4 0.0000 0.1843 0.7500 1.0
C C12 4 0.0000 0.2564 0.7500 1.0
C C13 4 0.0000 0.3906 0.7500 1.0
F F14 4 0.0000 0.0111 0.2500 0.211
F F15 4 0.0000 0.4547 0.7500 0.789
]
|
[0.095,0.199,0.226,0.402,0.259,0.458,0.671,0.932,0.673,0.555,0.263,0.611,0.405,0.934,0.365,0.972,0.595,0.451,0.743,0.735,1.0,0.498,0.364,0.173,0.116,0.111,0.098,0.084,0.083,0.074,0.07,0.069,0.066,0.062,0.062,0.061,0.058,0.047,0.045,0.045]
|
COD
|
2014550
|
C8H4N2O4
|
data_[H16C32N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.3114]
_cell_length_b [5.6812]
_cell_length_c [24.6450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H2C4NO2]
_chemical_formula_sum '[H16 C32 N8 O16]'
_cell_volume [743.6660]
_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 0.0427 0.9249 0.7582 1.0
H H1 4 0.1296 0.6523 0.4178 1.0
H H2 4 0.2096 0.3121 0.0338 1.0
H H3 4 0.2479 0.8654 0.1369 1.0
C C4 4 0.0294 0.1264 0.3459 1.0
C C5 4 0.0546 0.7929 0.4072 1.0
C C6 4 0.1376 0.9161 0.3620 1.0
C C7 4 0.1458 0.3890 0.0641 1.0
C C8 4 0.1529 0.1382 0.8236 1.0
C C9 4 0.1641 0.2108 0.2964 1.0
C C10 4 0.1714 0.7256 0.1262 1.0
C C11 4 0.2484 0.5978 0.0809 1.0
N N12 4 0.0417 0.3041 0.5484 1.0
N N13 4 0.1472 0.9545 0.7871 1.0
O O14 4 0.0156 0.3077 0.8233 1.0
O O15 4 0.0327 0.6058 0.9403 1.0
O O16 4 0.0481 0.9261 0.9877 1.0
O O17 4 0.1265 0.3866 0.2699 1.0
]
|
[0.302,0.245,0.338,0.191,0.325,0.482,0.282,0.375,0.448,0.352,0.322,0.433,0.274,0.675,0.599,0.305,0.579,0.398,0.694,0.533,1.0,0.761,0.731,0.413,0.394,0.377,0.27,0.261,0.257,0.247,0.234,0.233,0.168,0.168,0.166,0.164,0.158,0.149,0.137,0.131]
|
COD
|
2232751
|
C8H6BrNO2
|
data_[H24C32Br4N4O8]
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 [6.9570]
_cell_length_b [15.6460]
_cell_length_c [7.9470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8BrNO2]
_chemical_formula_sum '[H24 C32 Br4 N4 O8]'
_cell_volume [816.2314]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1138 0.1565 0.9324 1.0
H H1 4 0.1156 0.5571 0.0696 1.0
H H2 4 0.1438 0.0602 0.7561 1.0
H H3 4 0.2093 0.6935 0.1925 1.0
H H4 4 0.3316 0.7109 0.5007 1.0
H H5 4 0.3405 0.0640 0.2334 1.0
C C6 4 0.1644 0.5645 0.1954 1.0
C C7 4 0.1804 0.0052 0.8071 1.0
C C8 4 0.1882 0.1473 0.0549 1.0
C C9 4 0.2203 0.6455 0.2684 1.0
C C10 4 0.2490 0.5034 0.4930 1.0
C C11 4 0.2672 0.0710 0.1100 1.0
C C12 4 0.2914 0.6559 0.4508 1.0
C C13 4 0.3043 0.5857 0.5620 1.0
Br Br14 4 0.3971 0.6071 0.8122 1.0
N N15 4 0.2150 0.2166 0.1807 1.0
O O16 4 0.1113 0.2184 0.6270 1.0
O O17 4 0.3362 0.2088 0.3336 1.0
]
|
[0.293,0.398,0.475,0.328,0.592,0.396,0.302,0.352,0.328,0.772,0.23,0.929,0.613,0.126,0.396,0.663,0.849,0.369,0.696,0.98,1.0,0.667,0.492,0.486,0.451,0.436,0.382,0.336,0.324,0.317,0.314,0.295,0.294,0.288,0.282,0.281,0.274,0.272,0.253,0.248]
|
COD
|
2243629
|
C7H6F3NO3
|
data_[H24C28N4O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9213]
_cell_length_b [10.0759]
_cell_length_c [9.1010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7N(OF)3]
_chemical_formula_sum '[H24 C28 N4 O12 F12]'
_cell_volume [805.7035]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1254 0.6923 0.6468 1.0
H H1 4 0.2372 0.7053 0.4305 1.0
H H2 4 0.2412 0.1960 0.1792 1.0
H H3 4 0.4241 0.2349 0.4607 1.0
H H4 4 0.4280 0.6350 0.1620 1.0
H H5 4 0.4690 0.1266 0.5430 1.0
C C6 4 0.1051 0.0140 0.3232 1.0
C C7 4 0.1703 0.6163 0.6104 1.0
C C8 4 0.1718 0.0045 0.1829 1.0
C C9 4 0.2360 0.6240 0.4831 1.0
C C10 4 0.2396 0.1138 0.1278 1.0
C C11 4 0.2999 0.5102 0.4346 1.0
C C12 4 0.3736 0.5119 0.2975 1.0
N N13 4 0.3025 0.1069 0.0048 1.0
O O14 4 0.3714 0.6302 0.2373 1.0
O O15 4 0.4283 0.0872 0.7523 1.0
O O16 4 0.4652 0.1577 0.4607 1.0
F F17 4 0.0280 0.0505 0.6906 1.0
F F18 4 0.0805 0.1391 0.3606 1.0
F F19 4 0.1946 0.5412 0.9394 1.0
]
|
[0.285,0.22,0.412,0.328,0.453,0.394,0.299,0.299,0.5,0.388,0.333,0.447,0.619,0.397,0.385,0.631,0.529,0.457,0.917,0.603,1.0,0.559,0.545,0.315,0.308,0.182,0.177,0.172,0.153,0.144,0.143,0.127,0.118,0.114,0.111,0.105,0.101,0.099,0.095,0.095]
|
COD
|
1563858
|
C24H16CuN4O8Yb
|
data_[Yb8Cu8H128C192N32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
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 [Fddd]
_cell_length_a [12.5060]
_cell_length_b [22.8800]
_cell_length_c [24.7000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [YbCuH16C24(NO2)4]
_chemical_formula_sum '[Yb8 Cu8 H128 C192 N32 O64]'
_cell_volume [7067.5908]
_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
[
Yb Yb0 8 0.0000 0.0000 0.0000 1.0
Cu Cu1 8 0.0000 0.0000 0.5000 1.0
H H2 32 0.0113 0.1553 0.6369 1.0
H H3 32 0.0207 0.2146 0.7968 1.0
H H4 32 0.0393 0.1515 0.1362 1.0
H H5 32 0.0713 0.0922 0.5700 1.0
C C6 32 0.0010 0.0935 0.4213 1.0
C C7 32 0.0330 0.1528 0.8550 1.0
C C8 32 0.0369 0.1313 0.3811 1.0
C C9 32 0.0678 0.0760 0.9267 1.0
C C10 32 0.0690 0.1905 0.8149 1.0
C C11 32 0.1050 0.1168 0.8820 1.0
N N12 32 0.0730 0.0576 0.4483 1.0
O O13 32 0.0281 0.0721 0.0656 1.0
O O14 32 0.1128 0.2023 0.2966 1.0
]
|
[0.743,0.196,0.196,0.764,0.301,0.512,0.785,0.62,0.583,0.651,0.834,0.959,0.56,0.315,0.398,0.894,0.807,0.53,0.751,0.651,1.0,0.744,0.674,0.551,0.437,0.437,0.403,0.36,0.354,0.338,0.322,0.321,0.308,0.305,0.297,0.296,0.294,0.291,0.286,0.271]
|
COD
|
2012339
|
C3H7NO5
|
data_[H28C12N4O20]
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 [4.2418]
_cell_length_b [9.0258]
_cell_length_c [14.2170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C3NO5]
_chemical_formula_sum '[H28 C12 N4 O20]'
_cell_volume [542.7497]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.2187 0.9210 1.0
H H1 4 0.0200 0.6213 0.0870 1.0
H H2 4 0.0350 0.5120 0.7350 0.45
H H3 4 0.0780 0.0740 0.7507 0.55
H H4 4 0.1940 0.2000 0.3615 1.0
H H5 4 0.2500 0.1867 0.4634 1.0
H H6 4 0.3370 0.7005 0.2950 1.0
H H7 4 0.3740 0.6290 0.4636 1.0
C C8 4 0.2940 0.0646 0.1570 1.0
C C9 4 0.3165 0.1549 0.6618 1.0
C C10 4 0.4959 0.7024 0.3514 1.0
N N11 4 0.1103 0.1963 0.4156 1.0
O O12 4 0.1706 0.0524 0.2359 1.0
O O13 4 0.2169 0.1430 0.7455 1.0
O O14 4 0.2654 0.5234 0.5898 1.0
O O15 4 0.2745 0.0641 0.5977 1.0
O O16 4 0.3577 0.7070 0.4383 1.0
]
|
[0.302,0.494,0.358,0.423,0.41,0.475,0.623,0.281,0.765,0.471,0.407,0.344,0.38,0.643,0.951,0.904,0.258,0.417,0.177,0.776,1.0,0.875,0.809,0.797,0.727,0.698,0.601,0.572,0.541,0.461,0.428,0.404,0.39,0.363,0.358,0.333,0.314,0.311,0.264,0.256]
|
COD
|
2242955
|
C6H6O5
|
data_[H48C48O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.1450]
_cell_length_b [6.6523]
_cell_length_c [8.6201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C6O5]
_chemical_formula_sum '[H48 C48 O40]'
_cell_volume [1378.9280]
_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 0.0072 0.0180 0.7363 0.5
H H1 8 0.0099 0.3492 0.7276 0.5
H H2 8 0.0786 0.2879 0.3315 1.0
H H3 8 0.1028 0.4650 0.4434 1.0
H H4 8 0.1442 0.3257 0.3559 1.0
H H5 8 0.1675 0.3496 0.7196 1.0
H H6 8 0.2474 0.3818 0.1844 1.0
C C7 8 0.0606 0.1792 0.6272 1.0
C C8 8 0.1095 0.3285 0.4064 1.0
C C9 8 0.1137 0.1844 0.5435 1.0
C C10 8 0.1615 0.2275 0.6633 1.0
C C11 8 0.1704 0.0909 0.0691 1.0
C C12 8 0.1938 0.0659 0.6771 1.0
O O13 8 0.0406 0.0116 0.6601 1.0
O O14 8 0.0418 0.3482 0.6626 1.0
O O15 8 0.1241 0.0172 0.9890 1.0
O O16 8 0.1874 0.2585 0.0486 1.0
O O17 8 0.2403 0.0166 0.7659 1.0
]
|
[0.983,0.613,0.71,0.519,0.309,0.389,0.767,0.194,0.389,0.487,0.468,0.354,0.384,0.632,0.23,0.638,0.23,0.487,0.562,0.467,1.0,0.726,0.648,0.41,0.4,0.329,0.237,0.23,0.21,0.161,0.16,0.148,0.139,0.137,0.135,0.13,0.127,0.122,0.121,0.112]
|
COD
|
2012590
|
C18H12N2O2Pt
|
data_[H24Pt2C36N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3490]
_cell_length_b [4.7040]
_cell_length_c [15.1389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12PtC18(NO)2]
_chemical_formula_sum '[H24 Pt2 C36 N4 O4]'
_cell_volume [703.1061]
_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 0.0437 0.7457 0.7057 1.0
H H1 4 0.1936 0.0832 0.8239 1.0
H H2 4 0.2931 0.5789 0.9137 1.0
H H3 4 0.3568 0.1971 0.2965 1.0
H H4 4 0.4458 0.2434 0.0246 1.0
H H5 4 0.4541 0.1180 0.1769 1.0
Pt Pt6 2 0.0000 0.0000 0.0000 1.0
C C7 4 0.1093 0.6620 0.1928 1.0
C C8 4 0.1985 0.0360 0.7631 1.0
C C9 4 0.2003 0.6650 0.9964 1.0
C C10 4 0.2054 0.5878 0.0897 1.0
C C11 4 0.2917 0.1720 0.7469 1.0
C C12 4 0.2924 0.5350 0.9754 1.0
C C13 4 0.2980 0.1150 0.6570 1.0
C C14 4 0.3844 0.1680 0.5424 1.0
C C15 4 0.3892 0.2420 0.6312 1.0
N N16 4 0.1134 0.7245 0.1092 1.0
O O17 4 0.1087 0.6457 0.4371 1.0
]
|
[0.288,0.223,0.507,0.149,0.223,0.447,0.659,0.259,0.917,0.301,0.699,0.527,0.833,0.437,0.605,0.435,0.425,0.401,0.707,0.473,1.0,0.984,0.824,0.679,0.671,0.576,0.553,0.546,0.52,0.514,0.506,0.498,0.453,0.444,0.437,0.435,0.43,0.429,0.42,0.403]
|
COD
|
2224025
|
C10H9NO
|
data_[H36C40N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.8607]
_cell_length_b [12.3175]
_cell_length_c [13.0565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C10NO]
_chemical_formula_sum '[H36 C40 N4 O4]'
_cell_volume [781.7145]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0135 0.0887 0.9362 1.0
H H1 4 0.0299 0.9269 0.2825 1.0
H H2 4 0.0466 0.7230 0.4409 1.0
H H3 4 0.0670 0.4040 0.6090 1.0
H H4 4 0.0795 0.1859 0.5333 1.0
H H5 4 0.0991 0.7931 0.1601 1.0
H H6 4 0.1010 0.1010 0.3390 1.0
H H7 4 0.1370 0.2978 0.8122 1.0
H H8 4 0.1990 0.8150 0.7845 1.0
C C9 4 0.0036 0.4496 0.8522 1.0
C C10 4 0.0429 0.5333 0.9258 1.0
C C11 4 0.1085 0.1306 0.5806 1.0
C C12 4 0.1125 0.5785 0.5111 1.0
C C13 4 0.1504 0.6596 0.4374 1.0
C C14 4 0.1583 0.9377 0.2306 1.0
C C15 4 0.1614 0.3530 0.8600 1.0
C C16 4 0.1956 0.9673 0.7266 1.0
C C17 4 0.2017 0.8567 0.1570 1.0
C C18 4 0.2395 0.5160 0.0057 1.0
N N19 4 0.2265 0.8879 0.8046 1.0
O O20 4 0.2370 0.4017 0.5755 1.0
]
|
[0.266,0.322,0.301,0.316,0.411,0.346,0.599,0.305,0.473,0.27,0.447,0.434,0.344,0.935,0.231,0.392,0.376,0.494,0.216,0.529,1.0,0.421,0.334,0.325,0.296,0.279,0.247,0.191,0.177,0.167,0.151,0.143,0.143,0.141,0.125,0.119,0.115,0.111,0.108,0.105]
|
COD
|
2216894
|
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_12_12_1]
_cell_length_a [3.8727]
_cell_length_b [10.4810]
_cell_length_c [15.8550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C6N3O]
_chemical_formula_sum '[H28 C24 N12 O4]'
_cell_volume [643.5508]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0526 0.8034 0.9397 1.0
H H1 4 0.0944 0.4098 0.7944 1.0
H H2 4 0.1046 0.9406 0.2214 1.0
H H3 4 0.1110 0.8722 0.5149 1.0
H H4 4 0.1931 0.1068 0.5860 1.0
H H5 4 0.2100 0.4151 0.0228 1.0
H H6 4 0.2230 0.9640 0.3641 1.0
C C7 4 0.0291 0.2851 0.6155 1.0
C C8 4 0.0970 0.7833 0.3598 1.0
C C9 4 0.1160 0.3471 0.7515 1.0
C C10 4 0.1755 0.1679 0.6300 1.0
C C11 4 0.2039 0.8597 0.2095 1.0
C C12 4 0.2291 0.7678 0.2722 1.0
N N13 4 0.0016 0.9321 0.4738 1.0
N N14 4 0.0048 0.8751 0.8251 1.0
N N15 4 0.1162 0.9009 0.3918 1.0
O O16 4 0.0228 0.1920 0.1012 1.0
]
|
[0.3,0.188,0.279,0.318,0.508,0.341,0.124,0.317,0.249,0.226,0.313,0.38,0.426,0.272,0.331,0.47,0.384,0.156,0.562,0.521,1.0,0.853,0.696,0.579,0.315,0.273,0.25,0.25,0.219,0.212,0.198,0.197,0.178,0.174,0.145,0.145,0.13,0.103,0.102,0.1]
|
COD
|
4117452
|
N2Np
|
data_[Np4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.3236]
_cell_length_b [5.3236]
_cell_length_c [5.3236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NpN2]
_chemical_formula_sum '[Np4 N8]'
_cell_volume [150.8712]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Np Np0 4 0.0000 0.0000 0.0000 1.0
N N1 8 0.2500 0.2500 0.2500 1.0
]
|
[0.323,0.323,0.668,0.668,0.786,0.786,0.869,0.869,0.668,0.668,0.323,0.323,0.668,0.668,0.786,0.786,0.869,0.869,0.668,0.668,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5]
|
COD
|
1501632
|
B2Cu2O6Sr
|
data_[Sr4Cu8B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.9906]
_cell_length_b [8.9906]
_cell_length_c [6.6480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [SrCu2(BO3)2]
_chemical_formula_sum '[Sr4 Cu8 B8 O24]'
_cell_volume [537.3637]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.0000 1.0
Cu Cu1 8 0.1145 0.1145 0.2884 1.0
B B2 8 0.2054 0.2054 0.7390 1.0
O O3 16 0.1458 0.3276 0.2573 1.0
O O4 8 0.0995 0.0995 0.6995 1.0
]
|
[0.729,0.782,0.644,0.758,0.312,0.485,0.288,0.912,0.372,0.428,0.744,0.782,0.988,0.644,0.445,0.591,0.918,0.501,0.988,0.717,1.0,0.93,0.853,0.695,0.611,0.551,0.535,0.465,0.306,0.3,0.292,0.288,0.228,0.228,0.22,0.213,0.167,0.149,0.147,0.146]
|
COD
|
2013551
|
I2Mg
|
data_[Mg1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1537]
_cell_length_b [4.1537]
_cell_length_c [6.8620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MgI2]
_chemical_formula_sum '[Mg1 I2]'
_cell_volume [102.5302]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1.0
I I1 2 0.3333 0.6667 0.7576 1.0
]
|
[0.484,0.311,0.288,0.523,0.593,0.311,0.584,0.734,0.571,0.792,0.402,0.888,0.784,0.584,0.916,0.523,0.784,0.953,0.953,0.821,1.0,0.991,0.801,0.75,0.731,0.619,0.579,0.541,0.515,0.499,0.449,0.446,0.419,0.402,0.373,0.346,0.303,0.289,0.284,0.276]
|
COD
|
2241624
|
C6H20Cl2N2O10
|
data_[H80C24N8Cl8O40]
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 [16.8603]
_cell_length_b [7.2655]
_cell_length_c [13.7151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C3NClO5]
_chemical_formula_sum '[H80 C24 N8 Cl8 O40]'
_cell_volume [1380.7817]
_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 0.0006 0.2261 0.0901 1.0
H H1 8 0.0089 0.4708 0.6388 1.0
H H2 8 0.0373 0.1411 0.9056 1.0
H H3 8 0.0722 0.2780 0.5442 1.0
H H4 8 0.0919 0.4726 0.4286 1.0
H H5 8 0.1100 0.0834 0.0385 1.0
H H6 8 0.1241 0.3896 0.0984 1.0
H H7 8 0.1419 0.2900 0.7800 1.0
H H8 8 0.1453 0.2042 0.9754 1.0
H H9 8 0.1749 0.4700 0.8086 1.0
C C10 8 0.0165 0.3206 0.4687 1.0
C C11 8 0.0675 0.3523 0.0207 1.0
C C12 8 0.0923 0.1794 0.9815 1.0
N N13 8 0.0417 0.4942 0.4335 1.0
Cl Cl14 8 0.1855 0.1180 0.3380 1.0
O O15 8 0.1083 0.2047 0.3362 1.0
O O16 8 0.1263 0.4001 0.7831 1.0
O O17 8 0.1458 0.0196 0.7459 1.0
O O18 8 0.2361 0.2547 0.3165 1.0
O O19 8 0.2490 0.4690 0.5493 1.0
]
|
[0.468,0.456,0.945,0.896,0.58,0.655,0.636,0.911,0.495,0.894,0.926,0.727,0.843,0.831,0.538,0.511,0.308,0.756,0.588,0.718,1.0,0.592,0.569,0.562,0.538,0.517,0.471,0.453,0.443,0.43,0.408,0.381,0.35,0.339,0.336,0.325,0.318,0.314,0.282,0.28]
|
COD
|
2218515
|
C8H8N4S
|
data_[H32C32S4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5574]
_cell_length_b [25.2384]
_cell_length_c [7.5104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8SN4]
_chemical_formula_sum '[H32 C32 S4 N16]'
_cell_volume [900.6247]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1174 0.6732 0.4298 1.0
H H1 4 0.1943 0.2328 0.0613 1.0
H H2 4 0.2009 0.5311 0.9058 1.0
H H3 4 0.2051 0.6889 0.8719 1.0
H H4 4 0.3570 0.7405 0.1658 1.0
H H5 4 0.4097 0.1133 0.9688 1.0
H H6 4 0.4456 0.5702 0.5659 1.0
H H7 4 0.4908 0.1288 0.6419 1.0
C C8 4 0.0300 0.6052 0.1248 1.0
C C9 4 0.0659 0.1759 0.1831 1.0
C C10 4 0.1542 0.1442 0.3571 1.0
C C11 4 0.2542 0.2117 0.1786 1.0
C C12 4 0.3884 0.6856 0.9843 1.0
C C13 4 0.3892 0.5510 0.1963 1.0
C C14 4 0.4289 0.1496 0.5237 1.0
C C15 4 0.4793 0.7165 0.1595 1.0
S S16 4 0.3003 0.0198 0.1724 1.0
N N17 4 0.0344 0.0832 0.5546 1.0
N N18 4 0.1904 0.5503 0.9961 1.0
N N19 4 0.2843 0.5864 0.2790 1.0
N N20 4 0.4227 0.5994 0.4922 1.0
]
|
[0.902,0.311,0.719,0.402,0.217,0.83,0.662,0.643,0.658,0.403,0.187,0.471,0.651,0.565,0.717,0.466,0.759,0.903,0.44,0.46,1.0,0.407,0.402,0.198,0.175,0.131,0.125,0.117,0.099,0.099,0.092,0.092,0.09,0.083,0.08,0.079,0.076,0.074,0.072,0.071]
|
COD
|
2207435
|
C16H12CoN6S2
|
data_[Co4H48C64S8N24]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.0880]
_cell_length_b [7.5560]
_cell_length_c [11.1520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH12C16(SN3)2]
_chemical_formula_sum '[Co4 H48 C64 S8 N24]'
_cell_volume [1706.0858]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.5000 0.0000 1.0
H H1 8 0.0522 0.2240 0.6420 1.0
H H2 8 0.0672 0.2260 0.5280 1.0
H H3 8 0.1753 0.2785 0.5503 1.0
H H4 8 0.1864 0.0875 0.0942 1.0
H H5 8 0.2149 0.1674 0.3119 1.0
H H6 8 0.2310 0.4484 0.9849 1.0
C C7 8 0.0663 0.2065 0.2219 1.0
C C8 8 0.1036 0.4032 0.8650 1.0
C C9 8 0.1367 0.3237 0.6852 1.0
C C10 8 0.1539 0.3796 0.8147 1.0
C C11 8 0.1862 0.3105 0.6389 1.0
C C12 8 0.2198 0.4125 0.8970 1.0
C C13 8 0.2314 0.1074 0.1501 1.0
C C14 8 0.2484 0.1563 0.2790 1.0
S S15 8 0.0943 0.0532 0.3354 1.0
N N16 8 0.0471 0.3163 0.1425 1.0
N N17 8 0.0647 0.4260 0.9071 1.0
N N18 8 0.0700 0.2849 0.6019 1.0
]
|
[0.249,0.846,0.495,0.763,0.416,0.68,0.396,0.325,0.756,0.59,0.809,0.518,0.604,0.495,0.18,0.573,0.653,0.559,0.422,0.906,1.0,0.868,0.772,0.585,0.536,0.36,0.353,0.342,0.326,0.3,0.286,0.265,0.265,0.264,0.26,0.259,0.256,0.252,0.247,0.241]
|
COD
|
2018256
|
HNO11RbTe4
|
data_[Rb8Te32N8O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
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 [24.0659]
_cell_length_b [6.4730]
_cell_length_c [18.3440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbTe4NO11]
_chemical_formula_sum '[Rb8 Te32 N8 O88]'
_cell_volume [2283.7307]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1000 0.6128 0.1346 0.61
Rb Rb1 4 0.0000 0.0497 0.7500 0.78
Te Te2 8 0.1497 0.1809 0.4666 1.0
Te Te3 8 0.1789 0.3064 0.8998 1.0
Te Te4 8 0.1958 0.1280 0.3170 1.0
Te Te5 8 0.1987 0.1415 0.1435 1.0
N N6 8 0.0090 0.0280 0.0870 1.0
O O7 8 0.0390 0.3500 0.9700 1.0
O O8 8 0.0510 0.4860 0.7350 1.0
O O9 8 0.0700 0.2960 0.4220 1.0
O O10 8 0.1300 0.0940 0.9340 1.0
O O11 8 0.1350 0.1930 0.1900 1.0
O O12 8 0.1380 0.1400 0.7840 1.0
O O13 8 0.1390 0.0860 0.5660 1.0
O O14 8 0.1400 0.2230 0.3490 1.0
O O15 8 0.2280 0.4950 0.7330 1.0
O O16 8 0.2340 0.4870 0.8810 1.0
O O17 8 0.2490 0.3970 0.0360 1.0
]
|
[0.824,0.844,0.224,0.438,0.314,0.673,0.309,0.33,0.847,0.468,0.418,0.531,0.641,0.969,0.307,0.92,0.567,0.633,0.715,0.706,1.0,0.836,0.77,0.728,0.652,0.515,0.511,0.419,0.355,0.347,0.336,0.305,0.296,0.283,0.28,0.271,0.261,0.258,0.255,0.246]
|
COD
|
2211397
|
C6H16Br2N2
|
data_[H64C24Br8N8]
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 [Pbca]
_cell_length_a [7.4264]
_cell_length_b [8.9074]
_cell_length_c [15.8018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H8C3BrN]
_chemical_formula_sum '[H64 C24 Br8 N8]'
_cell_volume [1045.2877]
_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 0.0409 0.1053 0.2020 1.0
H H1 8 0.0599 0.1238 0.8712 1.0
H H2 8 0.0775 0.2430 0.5011 1.0
H H3 8 0.0866 0.2421 0.1567 1.0
H H4 8 0.1263 0.6204 0.5818 1.0
H H5 8 0.1278 0.6179 0.4192 1.0
H H6 8 0.2078 0.1140 0.1542 1.0
H H7 8 0.2140 0.1222 0.0005 1.0
C C8 8 0.0021 0.5845 0.4208 1.0
C C9 8 0.0024 0.5863 0.5792 1.0
C C10 8 0.0872 0.1484 0.0006 1.0
Br Br11 8 0.0115 0.0044 0.3463 1.0
N N12 8 0.0929 0.1423 0.1557 1.0
]
|
[0.266,0.255,0.348,0.221,0.25,0.378,0.409,0.368,0.461,0.336,0.478,0.594,0.582,0.545,0.366,0.623,0.432,0.567,0.62,0.467,1.0,0.435,0.425,0.412,0.372,0.346,0.309,0.268,0.258,0.252,0.251,0.231,0.226,0.222,0.214,0.201,0.194,0.182,0.175,0.153]
|
COD
|
2109082
|
C2H5Br
|
data_[H20C8Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1730]
_cell_length_b [9.3305]
_cell_length_c [7.4260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C2Br]
_chemical_formula_sum '[H20 C8 Br4]'
_cell_volume [302.6144]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0617 0.5676 0.8099 1.0
H H1 4 0.1215 0.2010 0.2778 1.0
H H2 4 0.1263 0.6623 0.1699 1.0
H H3 4 0.1385 0.2309 0.9768 1.0
H H4 4 0.3352 0.6732 0.9466 1.0
C C5 4 0.0033 0.2370 0.3328 1.0
C C6 4 0.1913 0.6395 0.8028 1.0
Br Br7 4 0.4159 0.5535 0.6865 1.0
]
|
[0.356,0.311,0.418,0.334,0.727,0.589,0.514,0.489,0.867,0.357,0.558,0.716,0.634,0.404,0.569,0.653,0.765,0.983,0.893,0.611,1.0,0.933,0.914,0.718,0.623,0.618,0.589,0.583,0.566,0.562,0.483,0.482,0.473,0.426,0.397,0.394,0.393,0.368,0.355,0.345]
|
COD
|
2019422
|
AsCs2H5O6
|
data_[Cs8As4H20O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7015]
_cell_length_b [14.3265]
_cell_length_c [8.1324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2AsH5O6]
_chemical_formula_sum '[Cs8 As4 H20 O24]'
_cell_volume [794.1571]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2515 0.5799 0.2474 1.0
Cs Cs1 4 0.2582 0.2318 0.7539 1.0
As As2 4 0.2534 0.6414 0.7590 1.0
H H3 4 0.1685 0.0920 0.9590 1.0
H H4 4 0.1760 0.0447 0.3660 1.0
H H5 4 0.2210 0.7301 0.5320 1.0
H H6 4 0.3170 0.0406 0.1260 1.0
H H7 4 0.3270 0.0890 0.5420 1.0
O O8 4 0.0741 0.5783 0.7658 1.0
O O9 4 0.1340 0.7068 0.5561 1.0
O O10 4 0.2129 0.0868 0.4492 1.0
O O11 4 0.2843 0.0841 0.0465 1.0
O O12 4 0.3534 0.7176 0.9352 1.0
O O13 4 0.4269 0.5773 0.7428 1.0
]
|
[0.396,0.29,0.526,0.137,0.276,0.322,0.668,0.615,0.506,0.597,0.404,0.501,0.466,0.888,0.322,0.956,0.927,0.404,0.418,0.466,1.0,0.937,0.844,0.74,0.681,0.623,0.588,0.58,0.542,0.495,0.494,0.472,0.459,0.455,0.453,0.451,0.441,0.439,0.436,0.418]
|
COD
|
2015084
|
As3CsGaH5O12
|
data_[Cs4Ga4As12H20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.7140]
_cell_length_b [14.6740]
_cell_length_c [15.1620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsGaAs3H5O12]
_chemical_formula_sum '[Cs4 Ga4 As12 H20 O48]'
_cell_volume [1047.0549]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0000 1.0
Ga Ga1 4 0.0000 0.1430 0.2500 1.0
As As2 8 0.0265 0.2834 0.8772 1.0
As As3 4 0.0000 0.4934 0.2500 1.0
H H4 8 0.1730 0.3710 0.3090 1.0
H H5 8 0.1810 0.3200 0.0780 1.0
H H6 8 0.1830 0.2630 0.5180 0.5
O O7 8 0.0923 0.3137 0.5237 1.0
O O8 8 0.1607 0.4251 0.3296 1.0
O O9 8 0.1736 0.1768 0.8903 1.0
O O10 8 0.2208 0.1413 0.1445 1.0
O O11 8 0.2434 0.5500 0.1960 1.0
O O12 8 0.2462 0.2612 0.6960 1.0
]
|
[0.378,0.534,0.737,0.418,0.694,0.548,0.447,0.99,0.675,0.893,0.682,0.51,0.453,0.965,0.921,0.563,0.287,0.894,0.679,0.872,1.0,0.992,0.973,0.851,0.822,0.726,0.569,0.541,0.529,0.52,0.504,0.474,0.469,0.465,0.463,0.421,0.406,0.379,0.361,0.338]
|
COD
|
2016340
|
Bi5BrO7
|
data_[Bi40Br8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.0870]
_cell_length_b [5.2965]
_cell_length_c [23.0220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Bi5BrO7]
_chemical_formula_sum '[Bi40 Br8 O56]'
_cell_volume [1961.5848]
_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
[
Bi Bi0 16 0.1685 0.2296 0.0611 1.0
Bi Bi1 16 0.1745 0.2032 0.8105 1.0
Bi Bi2 8 0.0000 0.2199 0.6992 1.0
Br Br3 8 0.0000 0.1980 0.9002 1.0
O O4 16 0.0814 0.0200 0.2459 1.0
O O5 16 0.1822 0.2150 0.1505 1.0
O O6 16 0.2073 0.1520 0.9477 1.0
O O7 8 0.2500 0.0060 0.2500 1.0
]
|
[0.689,0.345,0.245,0.427,0.883,0.719,0.864,0.77,0.501,0.619,0.933,0.533,0.846,0.877,0.713,0.599,0.503,0.648,0.984,0.915,1.0,0.892,0.829,0.65,0.495,0.409,0.388,0.229,0.213,0.121,0.108,0.102,0.096,0.093,0.087,0.087,0.085,0.08,0.075,0.073]
|
COD
|
2011050
|
C4Cl2O3
|
data_[C32Cl16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.2558]
_cell_length_b [13.0057]
_cell_length_c [10.6397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [C4Cl2O3]
_chemical_formula_sum '[C32 Cl16 O24]'
_cell_volume [1142.4107]
_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
[
C C0 8 0.0297 0.7394 0.2119 1.0
C C1 8 0.0723 0.6540 0.6740 1.0
C C2 8 0.1596 0.6587 0.5690 1.0
C C3 8 0.1793 0.7311 0.0342 1.0
Cl Cl4 8 0.0098 0.5508 0.7563 1.0
Cl Cl5 8 0.2377 0.5630 0.4817 1.0
O O6 8 0.0469 0.2090 0.2010 1.0
O O7 8 0.0977 0.6728 0.1239 1.0
O O8 8 0.2478 0.6932 0.9478 1.0
]
|
[0.304,0.487,0.374,0.478,0.341,0.629,0.626,0.379,0.37,0.328,0.2,0.731,0.689,0.978,0.619,0.71,0.561,0.512,0.696,0.807,1.0,0.287,0.234,0.228,0.219,0.214,0.21,0.201,0.175,0.149,0.146,0.133,0.115,0.108,0.107,0.105,0.101,0.1,0.097,0.083]
|
COD
|
2218761
|
C21H36O3
|
data_[H72C42O6]
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 [P6_3cm]
_cell_length_a [11.8542]
_cell_length_b [11.8542]
_cell_length_c [7.9908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [H12C7O]
_chemical_formula_sum '[H72 C42 O6]'
_cell_volume [972.4458]
_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
[
H H0 12 0.1243 0.3661 0.8508 1.0
H H1 12 0.1301 0.4742 0.5312 1.0
H H2 12 0.1570 0.3560 0.1945 1.0
H H3 12 0.1992 0.5562 0.6917 1.0
H H4 6 0.0000 0.1181 0.8722 1.0
H H5 6 0.0000 0.2257 0.5549 1.0
H H6 6 0.0000 0.4471 0.1369 1.0
H H7 6 0.0000 0.4980 0.8155 1.0
C C8 12 0.1221 0.3586 0.7298 1.0
C C9 12 0.1234 0.4774 0.6519 1.0
C C10 6 0.0000 0.1145 0.7497 1.0
C C11 6 0.0000 0.2321 0.6771 1.0
C C12 6 0.0000 0.4817 0.6966 1.0
O O13 6 0.0000 0.1132 0.1920 1.0
]
|
[0.283,0.977,0.741,0.719,0.82,0.447,0.944,0.966,0.192,0.854,0.956,0.335,0.841,0.966,0.443,0.921,0.289,0.516,0.832,0.595,1.0,0.455,0.453,0.348,0.328,0.26,0.215,0.185,0.164,0.16,0.147,0.124,0.122,0.12,0.12,0.117,0.112,0.104,0.1,0.098]
|
COD
|
2012861
|
C8H6N2O2
|
data_[H48C64N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.6030]
_cell_length_b [24.6540]
_cell_length_c [7.9689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H3C4NO]
_chemical_formula_sum '[H48 C64 N16 O16]'
_cell_volume [1493.7254]
_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 0.0420 0.6405 0.4378 1.0
H H1 8 0.0840 0.0549 0.0223 1.0
H H2 8 0.1135 0.6946 0.6673 1.0
H H3 8 0.1343 0.0231 0.7486 1.0
H H4 8 0.1456 0.7127 0.9417 1.0
H H5 8 0.1786 0.6619 0.0623 1.0
C C6 8 0.0208 0.6275 0.5482 1.0
C C7 8 0.0366 0.0902 0.6306 1.0
C C8 8 0.0374 0.6420 0.8503 1.0
C C9 8 0.0535 0.0767 0.9283 1.0
C C10 8 0.0585 0.1971 0.4034 1.0
C C11 8 0.0643 0.6597 0.6859 1.0
C C12 8 0.0830 0.0578 0.7664 1.0
C C13 8 0.0899 0.6801 0.9909 1.0
N N14 8 0.0679 0.0668 0.4633 1.0
N N15 8 0.1736 0.2115 0.3228 1.0
O O16 8 0.0139 0.5858 0.1565 1.0
O O17 8 0.1704 0.0287 0.4514 1.0
]
|
[0.248,0.32,0.296,0.322,0.16,0.465,0.348,0.635,0.183,0.291,0.273,0.462,0.334,0.305,0.548,0.346,0.276,0.445,0.288,0.347,1.0,0.69,0.572,0.447,0.244,0.183,0.169,0.155,0.145,0.135,0.133,0.13,0.126,0.122,0.119,0.119,0.115,0.111,0.109,0.108]
|
COD
|
2211202
|
C3H5Cu2N3O5
|
data_[Cu8H20C12N12O20]
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 [C2/c]
_cell_length_a [10.1474]
_cell_length_b [12.9395]
_cell_length_c [6.2364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2H5C3N3O5]
_chemical_formula_sum '[Cu8 H20 C12 N12 O20]'
_cell_volume [793.6195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8 0.1322 0.3339 0.1978 1.0
H H1 8 0.1345 0.4485 0.4703 1.0
H H2 8 0.2414 0.0311 0.5640 1.0
H H3 4 0.0000 0.0358 0.7500 1.0
C C4 8 0.0600 0.1522 0.9434 1.0
C C5 4 0.0000 0.3088 0.7500 1.0
N N6 8 0.0580 0.2564 0.9421 1.0
N N7 4 0.0000 0.1023 0.7500 1.0
O O8 8 0.1127 0.1004 0.1110 1.0
O O9 8 0.2039 0.4199 0.4427 1.0
O O10 4 0.0000 0.4056 0.7500 1.0
]
|
[0.49,0.587,0.515,0.636,0.77,0.68,0.312,0.681,0.567,0.738,0.457,0.706,0.843,0.935,0.917,0.289,0.503,0.786,0.802,0.559,1.0,0.43,0.386,0.29,0.256,0.246,0.244,0.244,0.244,0.227,0.207,0.204,0.194,0.182,0.181,0.177,0.173,0.161,0.16,0.159]
|
COD
|
2214424
|
B2BeNa2O5
|
data_[Na8Be4B8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.8117]
_cell_length_b [8.1666]
_cell_length_c [8.9830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2BeB2O5]
_chemical_formula_sum '[Na8 Be4 B8 O20]'
_cell_volume [420.2981]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0139 0.3064 0.0739 1.0
Be Be1 4 0.0000 0.2900 0.7500 1.0
B B2 8 0.1656 0.0068 0.6775 1.0
O O3 8 0.1557 0.1712 0.6585 1.0
O O4 8 0.1686 0.4107 0.8707 1.0
O O5 4 0.0000 0.0738 0.2500 1.0
]
|
[0.607,0.942,0.923,0.907,0.629,0.803,0.452,0.987,0.531,0.546,0.923,0.613,0.629,0.783,0.682,0.772,0.68,0.723,0.506,0.755,1.0,0.56,0.511,0.482,0.474,0.343,0.33,0.316,0.315,0.272,0.268,0.254,0.244,0.233,0.226,0.211,0.208,0.202,0.195,0.167]
|
COD
|
4105686
|
data_[V2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.0169]
_cell_length_b [3.0169]
_cell_length_c [3.0169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [V]
_chemical_formula_sum '[V2]'
_cell_volume [27.4591]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.0000 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
|
COD
|
2018761
|
CH13Mo2N3O13
|
data_[Mo8H52C4N12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.0910]
_cell_length_b [11.6220]
_cell_length_c [16.8000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Mo2H13CN3O13]
_chemical_formula_sum '[Mo8 H52 C4 N12 O52]'
_cell_volume [1189.2653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 8 0.3017 0.7426 0.1392 1.0
H H1 8 0.1610 0.1080 0.2091 1.0
H H2 8 0.1620 0.1150 0.0008 1.0
H H3 8 0.1800 0.1200 0.5882 1.0
H H4 8 0.2090 0.0140 0.5489 1.0
H H5 8 0.3750 0.0990 0.5407 1.0
H H6 4 0.2390 0.0960 0.7500 1.0
H H7 4 0.2790 0.0160 0.2500 1.0
H H8 4 0.3680 0.1300 0.2500 1.0
C C9 4 0.1010 0.1431 0.7500 1.0
N N10 8 0.2325 0.0862 0.5441 1.0
N N11 4 0.2423 0.0896 0.2500 1.0
O O12 8 0.0245 0.1700 0.6835 1.0
O O13 8 0.0821 0.6831 0.0648 1.0
O O14 8 0.0968 0.6112 0.1373 1.0
O O15 8 0.3052 0.6121 0.5800 1.0
O O16 8 0.4051 0.6013 0.6603 1.0
O O17 8 0.4699 0.1813 0.1012 1.0
O O18 4 0.3549 0.7082 0.2500 1.0
]
|
[0.625,0.682,0.606,0.521,0.495,0.688,0.527,0.639,0.872,0.564,0.83,0.73,0.462,0.894,0.523,0.538,0.914,0.915,0.337,0.577,1.0,0.968,0.862,0.779,0.771,0.743,0.674,0.672,0.617,0.6,0.563,0.562,0.559,0.543,0.54,0.538,0.537,0.522,0.513,0.511]
|
COD
|
2014998
|
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 [8.7322]
_cell_length_b [13.6510]
_cell_length_c [7.5547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7N3O4]
_chemical_formula_sum '[H28 C28 N12 O16]'
_cell_volume [839.6278]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0574 0.6748 0.7571 1.0
H H1 4 0.1162 0.5382 0.9500 1.0
H H2 4 0.1431 0.6877 0.4950 1.0
H H3 4 0.3404 0.0894 0.1106 1.0
H H4 4 0.4488 0.2303 0.4550 1.0
H H5 4 0.4880 0.6215 0.0500 1.0
H H6 4 0.4920 0.1603 0.6350 1.0
C C7 4 0.1142 0.6217 0.7276 1.0
C C8 4 0.1497 0.5384 0.8422 1.0
C C9 4 0.1671 0.6292 0.5740 1.0
C C10 4 0.2340 0.0399 0.2998 1.0
C C11 4 0.2504 0.5500 0.5365 1.0
C C12 4 0.2832 0.0359 0.1434 1.0
C C13 4 0.4480 0.1631 0.4952 1.0
N N14 4 0.1661 0.1706 0.4732 1.0
N N15 4 0.2803 0.1241 0.4213 1.0
N N16 4 0.3096 0.5560 0.3765 1.0
O O17 4 0.0217 0.1451 0.4009 1.0
O O18 4 0.2150 0.2388 0.5883 1.0
O O19 4 0.3303 0.6379 0.3196 1.0
O O20 4 0.3380 0.0213 0.8087 1.0
]
|
[0.281,0.353,0.331,0.608,0.374,0.207,0.263,0.451,0.243,0.521,0.647,0.597,0.577,0.456,0.438,0.283,0.846,0.44,0.413,0.227,1.0,0.863,0.801,0.571,0.425,0.364,0.321,0.314,0.288,0.277,0.265,0.261,0.25,0.247,0.243,0.231,0.204,0.187,0.176,0.165]
|
COD
|
2109077
|
C2H5Br
|
data_[H20C8Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5329]
_cell_length_b [9.9018]
_cell_length_c [8.1196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C2Br]
_chemical_formula_sum '[H20 C8 Br4]'
_cell_volume [378.1012]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0646 0.5674 0.7895 1.0
H H1 4 0.0883 0.2112 0.2762 1.0
H H2 4 0.1092 0.2238 0.9594 1.0
H H3 4 0.1429 0.6786 0.1735 1.0
H H4 4 0.3160 0.6651 0.9235 1.0
C C5 4 0.0188 0.7472 0.1716 1.0
C C6 4 0.1904 0.6360 0.7905 1.0
Br Br7 4 0.4167 0.5583 0.6935 1.0
]
|
[0.199,0.365,0.327,0.304,0.207,0.655,0.599,0.568,0.382,0.29,0.419,0.541,0.78,0.207,0.48,0.458,0.59,0.69,0.511,0.368,1.0,0.915,0.757,0.732,0.725,0.711,0.702,0.692,0.687,0.684,0.554,0.546,0.512,0.474,0.465,0.46,0.422,0.389,0.388,0.382]
|
COD
|
2017551
|
C6H12N2O2
|
data_[H48C24N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8599]
_cell_length_b [15.0248]
_cell_length_c [5.8952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H6C3NO]
_chemical_formula_sum '[H48 C24 N8 O8]'
_cell_volume [784.7586]
_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 0.0743 0.6379 0.6500 1.0
H H1 8 0.1011 0.0515 0.1550 1.0
H H2 8 0.1569 0.7022 0.0520 1.0
H H3 8 0.2198 0.0747 0.6790 1.0
H H4 8 0.2388 0.1418 0.8560 1.0
H H5 4 0.0740 0.2500 0.0790 1.0
H H6 4 0.2120 0.2500 0.2170 1.0
C C7 8 0.0441 0.5814 0.5874 1.0
C C8 8 0.0616 0.0300 0.2984 1.0
C C9 8 0.1076 0.5521 0.3840 1.0
N N10 8 0.2127 0.6058 0.2648 1.0
O O11 4 0.1466 0.7500 0.9633 1.0
O O12 4 0.1678 0.2500 0.0709 1.0
]
|
[0.699,0.287,0.486,0.864,0.259,0.343,0.407,0.517,0.864,0.59,0.226,0.343,0.482,0.472,0.259,0.569,0.577,0.81,0.826,0.868,1.0,0.579,0.498,0.442,0.41,0.397,0.392,0.31,0.271,0.252,0.228,0.22,0.218,0.188,0.175,0.164,0.158,0.155,0.142,0.14]
|
COD
|
2017638
|
C12H30CoN11O9
|
data_[Co2H60C24N22.0004O18.0012]
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 [P6_322]
_cell_length_a [8.4945]
_cell_length_b [8.4945]
_cell_length_c [15.9195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Co2H60C24N22.0004O18.0012]
_chemical_formula_sum '[Co2 H60 C24 N22.0004 O18.0012]'
_cell_volume [994.7998]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.3333 0.6667 0.2500 1.0
H H1 12 0.0247 0.1989 0.3134 1.0
H H2 12 0.0420 0.4570 0.3124 1.0
H H3 12 0.0572 0.2959 0.1761 1.0
H H4 12 0.0673 0.5279 0.4331 1.0
H H5 12 0.1526 0.4078 0.4437 1.0
C C6 12 0.1397 0.3004 0.2973 1.0
C C7 12 0.1654 0.5117 0.4139 1.0
N N8 12 0.0106 0.0269 0.9982 0.1667
N N9 12 0.1450 0.4720 0.3203 1.0
N N10 4 0.3333 0.6667 0.0646 1.0
N N11 4 0.3333 0.6667 0.6527 1.0
O O12 12 0.0092 0.0990 0.0458 0.1667
O O13 12 0.0334 0.1678 0.9788 0.1667
O O14 12 0.0452 0.1550 0.9808 0.1667
O O15 12 0.2200 0.5048 0.8468 1.0
]
|
[0.865,0.415,0.705,0.296,0.379,0.269,0.379,0.539,0.182,0.48,0.702,0.48,0.637,0.497,0.282,0.521,0.497,0.506,0.789,0.405,1.0,0.784,0.78,0.672,0.65,0.639,0.617,0.571,0.567,0.504,0.503,0.498,0.491,0.441,0.431,0.43,0.428,0.425,0.411,0.393]
|
COD
|
2202033
|
CH8N3O3P
|
data_[P2H16C2N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.5268]
_cell_length_b [7.4711]
_cell_length_c [9.1856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [PH8C(NO)3]
_chemical_formula_sum '[P2 H16 C2 N6 O6]'
_cell_volume [305.3264]
_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
[
P P0 2 0.0559 0.8233 0.6704 1.0
H H1 2 0.0574 0.6909 0.1965 1.0
H H2 2 0.0576 0.0775 0.5827 1.0
H H3 2 0.0782 0.7317 0.0400 1.0
H H4 2 0.2401 0.3142 0.3508 1.0
H H5 2 0.3291 0.8596 0.3865 1.0
H H6 2 0.3748 0.9581 0.9867 1.0
H H7 2 0.4489 0.5677 0.8922 1.0
H H8 2 0.4764 0.5081 0.6491 1.0
C C9 2 0.3189 0.8857 0.1786 1.0
N N10 2 0.1295 0.7541 0.1331 1.0
N N11 2 0.4001 0.9221 0.3223 1.0
N N12 2 0.4276 0.9817 0.0795 1.0
O O13 2 0.1445 0.0256 0.6576 1.0
O O14 2 0.1579 0.7135 0.5512 1.0
O O15 2 0.1744 0.7665 0.8255 1.0
]
|
[0.258,0.258,0.264,0.264,0.347,0.264,0.297,0.443,0.256,0.256,0.312,0.312,0.341,0.443,0.222,0.228,0.426,0.426,0.556,0.556,1.0,0.993,0.625,0.62,0.535,0.496,0.492,0.491,0.486,0.485,0.48,0.477,0.376,0.368,0.343,0.339,0.327,0.324,0.319,0.312]
|
COD
|
2215099
|
C16H20N2O2
|
data_[H80C64N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.2638]
_cell_length_b [13.6385]
_cell_length_c [20.4415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H10C8NO]
_chemical_formula_sum '[H80 C64 N8 O8]'
_cell_volume [1467.5022]
_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 0.0111 0.6519 0.6679 1.0
H H1 8 0.0284 0.6673 0.9958 1.0
H H2 8 0.0570 0.0289 0.6814 1.0
H H3 8 0.0601 0.6937 0.4262 1.0
H H4 8 0.0854 0.0500 0.1242 1.0
H H5 8 0.1180 0.0273 0.2762 1.0
H H6 8 0.1355 0.0221 0.4410 1.0
H H7 8 0.1401 0.2040 0.2844 1.0
H H8 8 0.2305 0.6511 0.9379 1.0
H H9 8 0.2321 0.0159 0.0067 1.0
C C10 8 0.0021 0.7015 0.1870 1.0
C C11 8 0.0728 0.6254 0.9580 1.0
C C12 8 0.0814 0.1961 0.1027 1.0
C C13 8 0.0914 0.7126 0.6583 1.0
C C14 8 0.1112 0.5199 0.9800 1.0
C C15 8 0.1198 0.6113 0.1742 1.0
C C16 8 0.1700 0.1102 0.1325 1.0
C C17 8 0.2017 0.2149 0.6155 1.0
N N18 8 0.0408 0.5244 0.2059 1.0
O O19 8 0.1305 0.1255 0.5891 1.0
]
|
[0.211,0.279,0.347,0.282,0.507,0.315,0.206,0.204,0.637,0.488,0.378,0.948,0.482,0.596,0.764,0.35,0.552,0.782,0.397,0.879,1.0,0.681,0.342,0.295,0.289,0.273,0.269,0.265,0.236,0.208,0.203,0.191,0.164,0.164,0.155,0.124,0.108,0.108,0.103,0.101]
|
COD
|
2017555
|
La2PbS8Si2
|
data_[La12.528Si12Pb5.472S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.0522]
_cell_length_b [9.0522]
_cell_length_c [26.9640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [La12.528Si12Pb5.472S48]
_chemical_formula_sum '[La12.528 Si12 Pb5.472 S48]'
_cell_volume [1913.4769]
_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
[
La La0 18 0.0000 0.3186 0.7500 0.696
Pb Pb1 18 0.0000 0.3186 0.7500 0.304
Si Si2 12 0.0000 0.0000 0.1598 1.0
S S3 36 0.0313 0.7970 0.6865 1.0
S S4 12 0.0000 0.0000 0.0809 1.0
]
|
[0.397,0.696,0.45,0.752,0.765,0.688,0.842,0.956,0.743,0.948,0.451,0.974,0.337,0.52,0.701,0.686,0.925,0.996,0.486,0.712,1.0,0.549,0.533,0.509,0.459,0.449,0.393,0.194,0.137,0.132,0.11,0.09,0.081,0.081,0.073,0.061,0.058,0.052,0.047,0.046]
|
COD
|
2206106
|
C8H11NNa2O13
|
data_[Na8H44C32N4O52]
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
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 [12.0100]
_cell_length_b [7.0290]
_cell_length_c [16.3820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2H11C8NO13]
_chemical_formula_sum '[Na8 H44 C32 N4 O52]'
_cell_volume [1378.0091]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0149 0.2501 0.4496 1.0
H H1 8 0.0680 0.1590 0.6805 1.0
H H2 8 0.1719 0.2839 0.9074 1.0
H H3 8 0.2083 0.4246 0.2104 1.0
H H4 8 0.2287 0.0263 0.3579 1.0
H H5 8 0.2329 0.3756 0.8357 1.0
H H6 4 0.2500 0.2500 0.5000 1.0
C C7 8 0.1083 0.3898 0.6418 1.0
C C8 8 0.2011 0.4684 0.1540 1.0
C C9 8 0.2175 0.0063 0.0523 1.0
C C10 8 0.2429 0.3318 0.8920 1.0
N N11 4 0.0000 0.1506 0.2500 1.0
O O12 8 0.0129 0.0598 0.3166 1.0
O O13 8 0.0316 0.4003 0.5889 1.0
O O14 8 0.1218 0.2488 0.6949 1.0
O O15 8 0.1240 0.0075 0.0155 1.0
O O16 8 0.1756 0.3142 0.1005 1.0
O O17 8 0.2114 0.3700 0.4513 1.0
O O18 4 0.0000 0.3249 0.2500 1.0
]
|
[0.466,0.396,0.891,0.51,0.401,0.985,0.68,0.807,0.59,0.949,0.486,0.774,0.571,0.622,0.664,0.439,0.939,0.332,0.946,0.848,1.0,0.907,0.783,0.77,0.749,0.722,0.678,0.639,0.632,0.594,0.579,0.564,0.555,0.548,0.534,0.524,0.519,0.514,0.499,0.445]
|
COD
|
2214141
|
C10H10O4
|
data_[H20C20O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2747]
_cell_length_b [4.7218]
_cell_length_c [10.1686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5O2]
_chemical_formula_sum '[H20 C20 O8]'
_cell_volume [442.5688]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0244 0.1640 0.1780 1.0
H H1 4 0.2016 0.5950 0.9547 1.0
H H2 4 0.2619 0.0230 0.1892 1.0
H H3 4 0.3346 0.2120 0.1106 1.0
H H4 4 0.4530 0.7040 0.5330 1.0
C C5 4 0.0136 0.1978 0.6057 1.0
C C6 4 0.1178 0.5593 0.9731 1.0
C C7 4 0.1330 0.1392 0.5799 1.0
C C8 4 0.2751 0.2113 0.1648 1.0
C C9 4 0.3706 0.1559 0.8107 1.0
O O10 4 0.3395 0.5539 0.3604 1.0
O O11 4 0.4941 0.2055 0.3808 1.0
]
|
[0.351,0.478,0.692,0.434,0.278,0.681,0.385,0.513,0.464,0.72,0.3,0.351,0.942,0.817,0.235,0.3,0.516,0.619,0.485,0.91,1.0,0.981,0.696,0.651,0.638,0.404,0.366,0.338,0.287,0.286,0.284,0.262,0.238,0.235,0.231,0.227,0.208,0.205,0.205,0.189]
|
COD
|
2217792
|
C4H10CuN2O4
|
data_[Cu4H40C16N8O16]
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 [C2/m]
_cell_length_a [13.7610]
_cell_length_b [7.3740]
_cell_length_c [8.7090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuH10C4(NO2)2]
_chemical_formula_sum '[Cu4 H40 C16 N8 O16]'
_cell_volume [728.1770]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1553 0.5000 0.1452 1.0
H H1 8 0.0763 0.3939 0.6599 1.0
H H2 8 0.0987 0.1061 0.5480 1.0
H H3 8 0.1010 0.1869 0.1593 1.0
H H4 8 0.1665 0.1737 0.0866 1.0
H H5 8 0.2203 0.1927 0.2749 1.0
C C6 4 0.0265 0.5000 0.6041 1.0
C C7 4 0.0637 0.5000 0.3490 1.0
C C8 4 0.0663 0.0000 0.5694 1.0
C C9 4 0.1069 0.0000 0.7718 1.0
N N10 8 0.1620 0.2307 0.1684 1.0
O O11 4 0.0212 0.5000 0.1745 1.0
O O12 4 0.0330 0.0000 0.8099 1.0
O O13 4 0.1709 0.5000 0.4725 1.0
O O14 4 0.2184 0.0000 0.8984 1.0
]
|
[0.298,0.614,0.417,0.307,0.354,0.294,0.537,0.728,0.638,0.491,0.159,0.692,0.653,0.385,0.565,0.447,0.241,0.98,0.402,0.747,1.0,0.714,0.646,0.442,0.342,0.332,0.317,0.311,0.222,0.218,0.216,0.208,0.197,0.192,0.185,0.183,0.173,0.161,0.154,0.15]
|
COD
|
2016184
|
H4O6PSc
|
data_[Sc4P4H16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
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 [5.4258]
_cell_length_b [10.2027]
_cell_length_c [10.3891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScP(H2O3)2]
_chemical_formula_sum '[Sc4 P4 H16 O24]'
_cell_volume [493.0752]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.1138 0.1661 0.2020 1.0
P P1 4 0.2659 0.6536 0.6794 1.0
H H2 4 0.1240 0.0310 0.7780 1.0
H H3 4 0.3210 0.1580 0.5020 1.0
H H4 4 0.3280 0.5350 0.2890 1.0
H H5 4 0.4850 0.6760 0.0330 1.0
O O6 4 0.0827 0.6873 0.7483 1.0
O O7 4 0.1264 0.7064 0.5202 1.0
O O8 4 0.1920 0.5391 0.2955 1.0
O O9 4 0.2952 0.5043 0.6816 1.0
O O10 4 0.3715 0.1337 0.4438 1.0
O O11 4 0.4378 0.2153 0.7247 1.0
]
|
[0.193,0.384,0.695,0.312,0.529,0.61,0.345,0.213,0.391,0.289,0.695,0.511,0.385,0.221,0.529,0.78,0.672,0.769,0.345,0.792,1.0,0.737,0.515,0.375,0.368,0.366,0.327,0.29,0.283,0.266,0.265,0.254,0.249,0.229,0.228,0.227,0.22,0.22,0.216,0.214]
|
COD
|
2209784
|
C18H20O10
|
data_[H80C72O40]
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 [I4_1/a]
_cell_length_a [12.7635]
_cell_length_b [12.7635]
_cell_length_c [10.8158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [H10C9O5]
_chemical_formula_sum '[H80 C72 O40]'
_cell_volume [1761.9688]
_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 0.0021 0.1924 0.5478 1.0
H H1 16 0.0438 0.1292 0.0561 1.0
H H2 16 0.0869 0.1670 0.4427 1.0
H H3 16 0.1284 0.2131 0.1024 1.0
H H4 16 0.1455 0.8496 0.0195 1.0
C C5 16 0.0330 0.1357 0.4971 1.0
C C6 16 0.0532 0.4157 0.8325 1.0
C C7 16 0.0962 0.1806 0.0295 1.0
C C8 16 0.1090 0.3374 0.9166 1.0
C C9 8 0.0000 0.0000 0.3387 1.0
O O10 16 0.0461 0.2607 0.9552 1.0
O O11 16 0.1553 0.2003 0.6950 1.0
O O12 8 0.0000 0.0000 0.2264 1.0
]
|
[0.686,0.564,0.675,0.826,0.587,0.836,0.444,0.852,0.44,0.432,0.594,0.605,0.401,0.65,0.927,0.655,0.836,0.925,0.824,0.758,1.0,0.914,0.765,0.68,0.656,0.603,0.563,0.542,0.541,0.337,0.277,0.269,0.249,0.246,0.238,0.206,0.203,0.198,0.19,0.166]
|
COD
|
1549359
|
BrF4K
|
data_[K4Br4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.0999]
_cell_length_b [6.0999]
_cell_length_c [11.0509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KBrF4]
_chemical_formula_sum '[K4 Br4 F16]'
_cell_volume [411.1905]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2500 1.0
Br Br1 4 0.0000 0.5000 0.0000 1.0
F F2 16 0.1551 0.3449 0.3789 1.0
]
|
[0.601,0.599,0.962,0.373,0.992,0.952,0.291,0.783,0.36,0.592,0.753,0.922,0.65,0.966,0.93,0.648,-100,-100,-100,-100,1.0,0.713,0.471,0.428,0.426,0.271,0.261,0.146,0.117,0.094,0.081,0.069,0.068,0.061,0.003,0.002,-100,-100,-100,-100]
|
COD
|
2229820
|
C10H5FO3
|
data_[H20C40O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7294]
_cell_length_b [6.2347]
_cell_length_c [34.6518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C10O3F]
_chemical_formula_sum '[H20 C40 O12 F4]'
_cell_volume [805.6457]
_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 0.0180 0.0796 0.3508 1.0
H H1 4 0.1255 0.0806 0.9621 1.0
H H2 4 0.4134 0.0217 0.7697 1.0
H H3 4 0.4383 0.2268 0.1830 1.0
H H4 4 0.4734 0.0795 0.5394 1.0
C C5 4 0.1252 0.2091 0.3443 1.0
C C6 4 0.1927 0.0454 0.9372 1.0
C C7 4 0.2053 0.2404 0.8067 1.0
C C8 4 0.2137 0.1375 0.8719 1.0
C C9 4 0.3518 0.6474 0.4316 1.0
C C10 4 0.3659 0.0492 0.7955 1.0
C C11 4 0.3775 0.5566 0.3627 1.0
C C12 4 0.4046 0.7074 0.9647 1.0
C C13 4 0.4525 0.5983 0.3238 1.0
C C14 4 0.4695 0.7104 0.3933 1.0
O O15 4 0.1254 0.1892 0.9092 1.0
O O16 4 0.2976 0.7449 0.9972 1.0
O O17 4 0.3634 0.1225 0.6128 1.0
F F18 4 0.1198 0.1152 0.2790 1.0
]
|
[0.315,0.27,0.322,0.537,0.272,0.314,0.568,0.195,0.66,0.332,0.318,0.285,0.687,0.33,0.113,0.435,0.79,0.16,0.426,0.641,1.0,0.79,0.435,0.281,0.28,0.276,0.228,0.188,0.178,0.176,0.151,0.14,0.134,0.134,0.131,0.128,0.119,0.116,0.115,0.113]
|
COD
|
2105054
|
C6H4Br2K2O6
|
data_[K4H8C12Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [3.8441]
_cell_length_b [9.4171]
_cell_length_c [15.1001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH2C3BrO3]
_chemical_formula_sum '[K4 H8 C12 Br4 O12]'
_cell_volume [542.7678]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1065 0.1705 0.2915 1.0
H H1 4 0.4420 0.0440 0.7506 1.0
H H2 4 0.4450 0.1210 0.6640 1.0
C C3 4 0.3741 0.6428 0.4977 1.0
C C4 4 0.3915 0.5707 0.5781 1.0
C C5 4 0.4807 0.5847 0.4190 1.0
Br Br6 4 0.2271 0.6668 0.9951 1.0
O O7 4 0.3088 0.6222 0.6487 1.0
O O8 4 0.3461 0.0438 0.6909 1.0
O O9 4 0.4778 0.6497 0.3468 1.0
]
|
[0.374,0.323,0.399,0.53,0.634,0.424,0.365,0.653,0.348,0.264,0.462,0.629,0.374,0.296,0.519,0.422,0.531,0.585,0.623,0.279,1.0,0.94,0.661,0.578,0.575,0.566,0.455,0.453,0.45,0.412,0.411,0.386,0.37,0.362,0.359,0.34,0.34,0.338,0.329,0.297]
|
COD
|
2201029
|
C8H6O3
|
data_[H48C64O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.7486]
_cell_length_b [15.7861]
_cell_length_c [11.0278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H6C8O3]
_chemical_formula_sum '[H48 C64 O24]'
_cell_volume [1348.9224]
_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 0.0182 0.0009 0.7304 1.0
H H1 8 0.0400 0.2175 0.4020 1.0
H H2 8 0.0918 0.1057 0.1442 1.0
H H3 8 0.1404 0.0650 0.4445 1.0
H H4 8 0.2221 0.5751 0.9839 1.0
H H5 8 0.2223 0.7372 0.2587 1.0
C C6 8 0.0580 0.5139 0.7048 1.0
C C7 8 0.1089 0.5966 0.6804 1.0
C C8 8 0.1238 0.0485 0.1298 1.0
C C9 8 0.1408 0.7400 0.6965 1.0
C C10 8 0.2154 0.0520 0.5101 1.0
C C11 8 0.2209 0.6159 0.5859 1.0
C C12 8 0.2356 0.0305 0.0334 1.0
C C13 8 0.2463 0.7065 0.5881 1.0
O O14 8 0.0238 0.6981 0.1677 1.0
O O15 8 0.0552 0.6654 0.7461 1.0
O O16 8 0.1692 0.2473 0.0217 1.0
]
|
[0.228,0.461,0.363,0.533,0.446,0.521,0.278,0.654,0.553,0.366,0.676,0.66,0.561,0.53,0.402,0.441,0.867,0.199,0.448,0.717,1.0,0.776,0.63,0.596,0.587,0.521,0.481,0.474,0.453,0.398,0.398,0.368,0.359,0.358,0.354,0.352,0.351,0.339,0.305,0.305]
|
COD
|
2018351
|
C11H7NO
|
data_[H28C44N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2510]
_cell_length_b [6.7748]
_cell_length_c [15.7362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C11NO]
_chemical_formula_sum '[H28 C44 N4 O4]'
_cell_volume [829.5101]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0583 0.2037 0.4701 1.0
H H1 4 0.0584 0.0936 0.3328 1.0
H H2 4 0.1547 0.1679 0.2000 1.0
H H3 4 0.1888 0.0006 0.0507 1.0
H H4 4 0.2853 0.1126 0.6539 1.0
H H5 4 0.4068 0.6828 0.2413 1.0
H H6 4 0.4544 0.6052 0.9135 1.0
C C7 4 0.1105 0.2135 0.3622 1.0
C C8 4 0.1114 0.2198 0.9455 1.0
C C9 4 0.1875 0.1757 0.8215 1.0
C C10 4 0.1888 0.0417 0.9943 1.0
C C11 4 0.2002 0.2161 0.7367 1.0
C C12 4 0.2619 0.5004 0.3713 1.0
C C13 4 0.2644 0.5692 0.4564 1.0
C C14 4 0.2795 0.0836 0.7097 1.0
C C15 4 0.3441 0.6356 0.3434 1.0
C C16 4 0.3538 0.5960 0.2620 1.0
C C17 4 0.3578 0.7398 0.9839 1.0
N N18 4 0.4002 0.7077 0.9142 1.0
O O19 4 0.3912 0.6308 0.0556 0.921
O O20 4 0.4957 0.5560 0.8873 0.079
]
|
[0.349,0.293,0.238,0.329,0.163,0.39,0.267,0.643,0.18,0.405,0.595,0.329,0.729,0.595,0.422,0.163,0.213,0.133,0.772,0.484,1.0,0.474,0.454,0.454,0.408,0.314,0.222,0.14,0.11,0.107,0.095,0.085,0.084,0.076,0.07,0.069,0.063,0.062,0.061,0.061]
|
COD
|
2237052
|
C6H10Cl4
|
data_[H80C48Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4000]
_cell_length_b [24.6430]
_cell_length_c [8.9980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H5C3Cl2]
_chemical_formula_sum '[H80 C48 Cl32]'
_cell_volume [1862.5968]
_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 0.0520 0.6383 0.6284 1.0
H H1 8 0.0658 0.1718 0.1126 1.0
H H2 8 0.0714 0.5768 0.2474 1.0
H H3 8 0.0855 0.7105 0.4104 1.0
H H4 8 0.1205 0.1693 0.6079 1.0
H H5 8 0.1378 0.5492 0.6388 1.0
H H6 8 0.1468 0.5452 0.3860 1.0
H H7 8 0.2273 0.5829 0.7659 1.0
H H8 8 0.2367 0.7110 0.5777 1.0
H H9 8 0.2459 0.1324 0.3735 1.0
C C10 8 0.0475 0.6771 0.3608 1.0
C C11 8 0.0759 0.5755 0.3573 1.0
C C12 8 0.1445 0.6287 0.4157 1.0
C C13 8 0.1603 0.6308 0.5874 1.0
C C14 8 0.2177 0.5780 0.6571 1.0
C C15 8 0.2324 0.1779 0.6333 1.0
Cl Cl16 8 0.0654 0.6846 0.1627 1.0
Cl Cl17 8 0.0926 0.0566 0.5831 1.0
Cl Cl18 8 0.1217 0.0632 0.0701 1.0
Cl Cl19 8 0.2482 0.1906 0.8297 1.0
]
|
[0.667,0.774,0.409,0.297,0.597,0.528,0.286,0.453,0.687,0.872,0.248,0.329,0.407,0.614,0.586,0.508,0.898,0.645,0.472,0.736,1.0,0.49,0.458,0.418,0.368,0.366,0.363,0.363,0.344,0.335,0.333,0.324,0.321,0.308,0.297,0.281,0.276,0.275,0.274,0.273]
|
COD
|
2226672
|
C11H7N3
|
data_[H28C44N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0080]
_cell_length_b [12.4070]
_cell_length_c [6.8140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C11N3]
_chemical_formula_sum '[H28 C44 N12]'
_cell_volume [833.8934]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0425 0.1441 0.9027 1.0
H H1 4 0.0433 0.5418 0.1609 1.0
H H2 4 0.1119 0.1751 0.3935 1.0
H H3 4 0.2509 0.0497 0.1754 1.0
H H4 4 0.2955 0.0833 0.7002 1.0
H H5 4 0.3044 0.2324 0.1837 1.0
H H6 4 0.4959 0.5161 0.2576 1.0
C C7 4 0.0196 0.7002 0.6251 1.0
C C8 4 0.0202 0.1925 0.3720 1.0
C C9 4 0.0747 0.6124 0.1624 1.0
C C10 4 0.1567 0.6829 0.6660 1.0
C C11 4 0.2396 0.5812 0.6761 1.0
C C12 4 0.2453 0.7304 0.1951 1.0
C C13 4 0.3791 0.1180 0.7181 1.0
C C14 4 0.3827 0.6150 0.7189 1.0
C C15 4 0.3856 0.2297 0.7096 1.0
C C16 4 0.3878 0.7291 0.7289 1.0
C C17 4 0.4973 0.0588 0.7531 1.0
N N18 4 0.1938 0.0097 0.1596 1.0
N N19 4 0.2078 0.6271 0.1978 1.0
N N20 4 0.4988 0.7137 0.2637 1.0
]
|
[0.159,0.216,0.353,0.228,0.187,0.2,0.191,0.241,0.778,0.686,0.668,0.28,0.386,0.463,0.328,0.526,0.82,0.51,0.514,0.215,1.0,0.812,0.365,0.277,0.173,0.163,0.153,0.118,0.078,0.064,0.063,0.062,0.054,0.049,0.049,0.046,0.036,0.034,0.032,0.03]
|
COD
|
1529434
|
F3K3O3W
|
data_[K6W2O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [6.1676]
_cell_length_b [6.1676]
_cell_length_c [8.7999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [K3W(OF)3]
_chemical_formula_sum '[K6 W2 O6 F6]'
_cell_volume [334.7419]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2620 1.0
K K1 2 0.0000 0.0000 0.4960 1.0
W W2 2 0.0000 0.0000 0.0000 1.0
O O3 16 0.1060 0.2720 0.0600 0.25
O O4 8 0.1100 0.1100 0.8220 0.25
F F5 8 0.2230 0.2230 0.0260 0.5
F F6 2 0.0000 0.0000 0.2170 1.0
]
|
[0.988,0.663,0.395,0.748,0.376,0.455,0.835,0.32,0.695,0.86,0.708,0.782,0.79,-100,-100,-100,-100,-100,-100,-100,1.0,0.994,0.971,0.96,0.665,0.663,0.639,0.632,0.421,0.411,0.403,0.366,0.216,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2222480
|
C7H6K3N3O4PbS3
|
data_[K6H12Pb2C14S6N6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1968]
_cell_length_b [19.2499]
_cell_length_c [7.6354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3H6PbC7S3N3O4]
_chemical_formula_sum '[K6 H12 Pb2 C14 S6 N6 O8]'
_cell_volume [871.0955]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1461 0.0942 0.5748 1.0
K K1 2 0.2559 0.2500 0.9063 1.0
H H2 4 0.0940 0.5782 0.9931 1.0
H H3 4 0.2283 0.5341 0.1689 1.0
H H4 4 0.3609 0.5678 0.0388 1.0
Pb Pb5 2 0.4169 0.7500 0.4740 1.0
C C6 4 0.2360 0.5741 0.0917 1.0
C C7 4 0.2743 0.6394 0.2063 1.0
C C8 4 0.4309 0.5782 0.6821 1.0
C C9 2 0.0276 0.2500 0.3568 1.0
S S10 4 0.3432 0.1268 0.2347 1.0
S S11 2 0.1475 0.7500 0.8492 1.0
N N12 4 0.2738 0.5434 0.6214 1.0
N N13 2 0.1551 0.2500 0.5028 1.0
O O14 4 0.1161 0.6641 0.2588 1.0
O O15 4 0.4696 0.6665 0.2532 1.0
]
|
[0.54,0.873,0.292,0.395,0.881,0.635,0.493,0.565,0.412,0.402,0.271,0.771,0.339,0.692,0.326,0.051,0.226,0.561,0.905,0.958,1.0,0.826,0.796,0.745,0.696,0.685,0.654,0.628,0.555,0.526,0.514,0.505,0.489,0.483,0.463,0.442,0.417,0.4,0.398,0.375]
|
COD
|
2103089
|
Ag7GeISe5
|
data_[Ag27.984Ge4Se20I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [11.0630]
_cell_length_b [11.0630]
_cell_length_c [11.0630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ag27.984Ge4Se20I4]
_chemical_formula_sum '[Ag27.984 Ge4 Se20 I4]'
_cell_volume [1354.0002]
_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
[
Ag Ag0 48 0.0100 0.1533 0.1533 0.245
Ag Ag1 48 0.0278 0.2336 0.2336 0.338
Ge Ge2 4 0.0000 0.0000 0.5000 1.0
Se Se3 16 0.1226 0.1226 0.6226 1.0
Se Se4 16 0.2454 0.2454 0.2454 0.25
I I5 4 0.0000 0.0000 0.0000 1.0
]
|
[0.31,0.515,0.31,0.471,0.471,0.471,0.471,0.752,0.611,0.956,0.956,0.611,0.359,0.831,0.831,0.443,0.443,0.393,0.297,0.824,1.0,0.938,0.917,0.285,0.282,0.273,0.245,0.227,0.151,0.15,0.146,0.132,0.122,0.117,0.11,0.087,0.086,0.077,0.075,0.072]
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.