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
|
2202435
|
C16H15N5
|
data_[H60C64N20]
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 [Pbca]
_cell_length_a [8.2512]
_cell_length_b [9.5494]
_cell_length_c [17.1248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H15C16N5]
_chemical_formula_sum '[H60 C64 N20]'
_cell_volume [1349.3317]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0315 0.7430 0.1738 1.0
H H1 8 0.0854 0.6445 0.9788 0.5
H H2 8 0.0909 0.5006 0.9492 0.5
H H3 8 0.0911 0.1366 0.4516 0.5
H H4 8 0.1027 0.6638 0.9701 0.5
H H5 8 0.1163 0.7224 0.3414 1.0
H H6 8 0.1760 0.1652 0.7481 1.0
H H7 8 0.2176 0.5733 0.9235 0.5
H H8 8 0.2326 0.1684 0.5642 1.0
H H9 8 0.2488 0.0694 0.2572 1.0
C C10 8 0.0023 0.6609 0.6710 1.0
C C11 8 0.0400 0.0738 0.1161 1.0
C C12 8 0.0810 0.5687 0.6210 1.0
C C13 8 0.0858 0.6266 0.3384 1.0
C C14 8 0.0997 0.5684 0.9927 0.5
C C15 8 0.1203 0.1058 0.7836 1.0
C C16 8 0.1506 0.5587 0.9708 0.5
C C17 8 0.1648 0.5355 0.2886 1.0
C C18 8 0.2406 0.0410 0.0383 1.0
N N19 8 0.0428 0.0554 0.4567 0.5
N N20 8 0.1430 0.1405 0.0635 1.0
N N21 8 0.2096 0.5862 0.5703 1.0
]
|
[0.206,0.26,0.234,0.314,0.418,0.509,0.334,0.426,0.565,0.168,0.115,0.553,0.237,0.166,0.266,0.469,0.586,0.339,0.885,0.296,1.0,0.977,0.815,0.786,0.409,0.338,0.274,0.208,0.194,0.159,0.146,0.142,0.134,0.127,0.119,0.11,0.108,0.102,0.1,0.098]
|
COD
|
2300698
|
BBi4ClO7
|
data_[Bi4B1Cl1O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8808]
_cell_length_b [3.9277]
_cell_length_c [13.0981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Bi4BClO7]
_chemical_formula_sum '[Bi4 B1 Cl1 O7]'
_cell_volume [199.6493]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0000 0.0000 0.3463 1.0
Cl Cl1 2 0.0000 0.0000 0.0000 0.5
B B2 2 0.0000 0.0000 0.0000 0.5
O O3 8 0.0000 0.1840 0.0920 0.125
O O4 4 0.0000 0.0000 0.0944 0.25
O O5 4 0.0000 0.3630 0.0000 0.25
O O6 4 0.0000 0.5000 0.2526 1.0
]
|
[0.633,0.934,0.392,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,1.0,0.0,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2241627
|
C8H8N6
|
data_[H16C16N12]
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 [5.0618]
_cell_length_b [14.6282]
_cell_length_c [6.7641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C4N3]
_chemical_formula_sum '[H16 C16 N12]'
_cell_volume [435.5624]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1107 0.7084 0.8063 1.0
H H1 4 0.2634 0.0336 0.3659 1.0
H H2 4 0.3905 0.2044 0.6823 1.0
H H3 4 0.4600 0.1193 0.0150 1.0
C C4 4 0.0559 0.0503 0.3020 1.0
C C5 4 0.0863 0.6031 0.4056 1.0
C C6 4 0.1497 0.6792 0.6978 1.0
C C7 4 0.4255 0.6773 0.7056 1.0
N N8 4 0.0613 0.1328 0.9899 1.0
N N9 4 0.0918 0.5257 0.0986 1.0
N N10 4 0.3824 0.6285 0.5198 1.0
]
|
[0.519,0.706,0.214,0.445,0.702,0.613,0.912,0.434,0.349,0.718,0.234,0.18,0.263,0.88,0.619,0.826,0.53,0.898,0.774,0.57,1.0,0.756,0.46,0.379,0.358,0.343,0.321,0.277,0.248,0.228,0.185,0.143,0.138,0.117,0.117,0.11,0.105,0.091,0.091,0.087]
|
COD
|
2236548
|
C6HCl6N
|
data_[H4C24N4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [8.3100]
_cell_length_b [17.0180]
_cell_length_c [7.3160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [HC6NCl6]
_chemical_formula_sum '[H4 C24 N4 Cl24]'
_cell_volume [1034.6256]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0543 0.5759 0.7500 1.0
C C1 4 0.1446 0.0748 0.2500 1.0
C C2 4 0.1661 0.5732 0.7500 1.0
C C3 4 0.2414 0.5009 0.7500 1.0
C C4 4 0.2555 0.6416 0.7500 1.0
C C5 4 0.4098 0.5031 0.7500 1.0
C C6 4 0.4217 0.6358 0.7500 1.0
N N7 4 0.4975 0.5676 0.7500 1.0
Cl Cl8 8 0.1875 0.1315 0.0523 1.0
Cl Cl9 4 0.0669 0.5571 0.2500 1.0
Cl Cl10 4 0.1583 0.7312 0.7500 1.0
Cl Cl11 4 0.4583 0.2180 0.7500 1.0
Cl Cl12 4 0.4740 0.5819 0.2500 1.0
]
|
[0.115,0.409,0.232,0.487,0.68,0.499,0.294,0.631,0.214,0.762,0.751,0.454,0.517,0.812,0.553,0.811,0.35,0.177,0.894,0.884,1.0,0.865,0.528,0.401,0.31,0.285,0.27,0.234,0.226,0.213,0.192,0.186,0.182,0.181,0.162,0.134,0.132,0.126,0.123,0.112]
|
COD
|
2243077
|
Cl2H6N2Zn
|
data_[Zn4H24N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.7077]
_cell_length_b [8.0226]
_cell_length_c [8.4526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [ZnH6(NCl)2]
_chemical_formula_sum '[Zn4 H24 N8 Cl8]'
_cell_volume [522.6732]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.2500 0.8883 1.0
H H1 16 0.2260 0.8281 0.9160 1.0
H H2 8 0.2060 0.7500 0.4670 1.0
N N3 8 0.2176 0.2500 0.0205 1.0
Cl Cl4 8 0.0000 0.0205 0.7308 1.0
]
|
[0.748,0.728,0.358,0.606,0.623,0.983,0.593,0.587,0.937,0.955,0.964,0.6,0.94,0.302,0.294,0.93,0.924,0.964,0.993,0.631,1.0,0.988,0.765,0.732,0.438,0.424,0.286,0.259,0.257,0.246,0.236,0.228,0.198,0.192,0.187,0.139,0.13,0.104,0.103,0.084]
|
COD
|
2210282
|
C22H16N2O2
|
data_[H32C44N4O4]
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 [14.3510]
_cell_length_b [6.1050]
_cell_length_c [9.6390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C11NO]
_chemical_formula_sum '[H32 C44 N4 O4]'
_cell_volume [844.0845]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0601 0.0165 0.1240 1.0
H H1 4 0.0852 0.6553 0.8674 1.0
H H2 4 0.1594 0.1923 0.6846 1.0
H H3 4 0.2326 0.6052 0.8161 1.0
H H4 4 0.2999 0.1555 0.5855 1.0
H H5 4 0.3764 0.6405 0.7240 1.0
H H6 4 0.4207 0.2005 0.9274 1.0
H H7 4 0.4701 0.5598 0.2790 1.0
C C8 4 0.0295 0.5881 0.0384 1.0
C C9 4 0.1182 0.0278 0.0844 1.0
C C10 4 0.1459 0.6258 0.4917 1.0
C C11 4 0.1781 0.2046 0.1202 1.0
C C12 4 0.2352 0.6130 0.4304 1.0
C C13 4 0.2622 0.2255 0.0619 1.0
C C14 4 0.2692 0.7263 0.8390 1.0
C C15 4 0.2934 0.0698 0.9658 1.0
C C16 4 0.3552 0.7472 0.7842 1.0
C C17 4 0.3820 0.0823 0.9057 1.0
C C18 4 0.4118 0.5728 0.3176 1.0
N N19 4 0.0856 0.6963 0.9527 1.0
O O20 4 0.0240 0.6180 0.1630 1.0
]
|
[0.37,0.354,0.349,0.212,0.161,0.174,0.125,0.137,0.715,0.527,0.34,0.403,0.204,0.494,0.511,0.506,0.354,0.386,0.884,0.272,1.0,0.614,0.511,0.421,0.261,0.259,0.257,0.242,0.221,0.184,0.158,0.15,0.14,0.139,0.137,0.131,0.128,0.111,0.108,0.103]
|
COD
|
2200329
|
C4H14Br2N2NiO4
|
data_[Ni2H28C8Br4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8839]
_cell_length_b [12.4630]
_cell_length_c [7.9173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH14C4Br2(NO2)2]
_chemical_formula_sum '[Ni2 H28 C8 Br4 N4 O8]'
_cell_volume [633.6001]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.0970 0.6750 0.3440 1.0
H H2 4 0.1560 0.5380 0.7630 1.0
H H3 4 0.2270 0.7320 0.3700 1.0
H H4 4 0.2400 0.0470 0.1840 1.0
H H5 4 0.2440 0.6280 0.4740 1.0
H H6 4 0.3560 0.1240 0.6710 1.0
H H7 4 0.3600 0.1950 0.5370 1.0
C C8 4 0.2214 0.6714 0.3743 1.0
C C9 4 0.2953 0.6253 0.2414 1.0
Br Br10 4 0.1885 0.1368 0.8998 1.0
N N11 4 0.3537 0.5889 0.1377 1.0
O O12 4 0.2310 0.0131 0.2765 1.0
O O13 4 0.4218 0.1389 0.6050 1.0
]
|
[0.549,0.25,0.348,0.22,0.45,0.413,0.582,0.755,0.676,0.469,0.36,0.652,0.497,0.959,0.386,0.861,0.494,0.645,0.338,0.548,1.0,0.955,0.926,0.917,0.68,0.665,0.613,0.584,0.569,0.562,0.54,0.524,0.518,0.509,0.498,0.498,0.489,0.479,0.444,0.423]
|
COD
|
2108886
|
C6H9N3O2
|
data_[H36C24N12O8]
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 [5.1521]
_cell_length_b [7.2228]
_cell_length_c [18.8440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C6N3O2]
_chemical_formula_sum '[H36 C24 N12 O8]'
_cell_volume [701.2340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0073 0.3128 0.3597 1.0
H H1 4 0.0230 0.8457 0.6289 1.0
H H2 4 0.0257 0.1768 0.6573 1.0
H H3 4 0.0334 0.8449 0.4801 1.0
H H4 4 0.0343 0.3750 0.2770 1.0
H H5 4 0.1275 0.6843 0.2047 1.0
H H6 4 0.1506 0.0062 0.8932 1.0
H H7 4 0.1671 0.1849 0.1600 1.0
H H8 4 0.2175 0.3476 0.5415 1.0
C C9 4 0.0633 0.4199 0.5165 1.0
C C10 4 0.0651 0.0274 0.7544 1.0
C C11 4 0.1661 0.0840 0.6806 1.0
C C12 4 0.1961 0.0394 0.0611 1.0
C C13 4 0.2021 0.9211 0.4954 1.0
C C14 4 0.2037 0.9121 0.6335 1.0
N N15 4 0.0322 0.4394 0.4471 1.0
N N16 4 0.0838 0.8139 0.1882 1.0
N N17 4 0.1296 0.0026 0.9466 1.0
O O18 4 0.1752 0.5018 0.7402 1.0
O O19 4 0.2309 0.0054 0.8024 1.0
]
|
[0.274,0.235,0.209,0.346,0.34,0.34,0.241,0.908,0.241,0.468,0.49,0.49,0.372,0.372,0.634,0.479,0.345,0.442,0.422,0.442,1.0,0.397,0.326,0.197,0.167,0.166,0.135,0.135,0.135,0.1,0.087,0.086,0.085,0.084,0.083,0.078,0.075,0.074,0.074,0.074]
|
COD
|
2231182
|
C7H5Br2NO2
|
data_[H10C14Br4N2O4]
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 [P-1]
_cell_length_a [4.2590]
_cell_length_b [8.6742]
_cell_length_c [12.0831]
_cell_angle_alpha [74.1710]
_cell_angle_beta [82.2480]
_cell_angle_gamma [79.0280]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C7Br2NO2]
_chemical_formula_sum '[H10 C14 Br4 N2 O4]'
_cell_volume [419.9835]
_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 0.1377 0.1664 0.6269 1.0
H H1 2 0.1827 0.3798 0.0881 1.0
H H2 2 0.1923 0.5406 0.5529 1.0
H H3 2 0.2279 0.9154 0.5643 1.0
H H4 2 0.4994 0.6049 0.2896 1.0
C C5 2 0.2170 0.6390 0.5648 1.0
C C6 2 0.2870 0.3756 0.1518 1.0
C C7 2 0.3140 0.5157 0.1813 1.0
C C8 2 0.3910 0.6375 0.6579 1.0
C C9 2 0.4240 0.2277 0.2216 1.0
C C10 2 0.4250 0.7808 0.6843 1.0
C C11 2 0.4770 0.5089 0.2733 1.0
Br Br12 2 0.1284 0.7172 0.0909 1.0
Br Br13 2 0.3846 0.0367 0.1833 1.0
N N14 2 0.0950 0.7699 0.4973 1.0
O O15 2 0.0649 0.2544 0.5855 1.0
O O16 2 0.3127 0.9269 0.6180 1.0
]
|
[0.305,0.257,0.388,0.31,0.394,0.298,0.318,0.31,0.596,0.439,0.488,0.615,0.347,0.283,0.362,0.537,0.475,0.488,0.417,0.631,1.0,0.47,0.411,0.346,0.325,0.294,0.278,0.254,0.203,0.198,0.196,0.189,0.188,0.187,0.183,0.182,0.175,0.168,0.165,0.159]
|
COD
|
2007667
|
N2O6Sr
|
data_[Sr4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [7.8220]
_cell_length_b [7.8220]
_cell_length_c [7.8220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Sr(NO3)2]
_chemical_formula_sum '[Sr4 N8 O24]'
_cell_volume [478.5788]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1.0
N N1 8 0.1560 0.6560 0.8440 1.0
O O2 24 0.0244 0.7270 0.7838 1.0
]
|
[0.443,0.516,0.752,0.424,0.218,0.906,0.684,0.805,0.792,0.792,0.956,0.581,0.565,0.359,0.894,0.684,0.581,0.641,0.993,0.283,1.0,0.542,0.36,0.342,0.33,0.201,0.167,0.163,0.161,0.16,0.151,0.144,0.133,0.132,0.125,0.122,0.11,0.107,0.096,0.094]
|
COD
|
2223789
|
C12H12I2N2Zn
|
data_[Zn4H48C48I8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [13.4210]
_cell_length_b [8.4410]
_cell_length_c [13.7520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH12C12(IN)2]
_chemical_formula_sum '[Zn4 H48 C48 I8 N8]'
_cell_volume [1503.8436]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.2213 0.2500 1.0
H H1 8 0.0499 0.2158 0.8251 1.0
H H2 8 0.0518 0.1858 0.4914 1.0
H H3 8 0.1435 0.2320 0.9925 1.0
H H4 8 0.1495 0.1657 0.4501 1.0
H H5 8 0.1607 0.2378 0.5575 1.0
H H6 8 0.1737 0.4808 0.0702 1.0
C C7 8 0.0304 0.4514 0.8045 1.0
C C8 8 0.0640 0.3138 0.8567 1.0
C C9 8 0.1003 0.3936 0.4452 1.0
C C10 8 0.1171 0.2312 0.4901 1.0
C C11 8 0.1190 0.3234 0.9564 1.0
C C12 8 0.1376 0.4718 0.0028 1.0
I I13 8 0.1544 0.0735 0.2187 1.0
N N14 8 0.0498 0.4055 0.3488 1.0
]
|
[0.643,0.57,0.784,0.673,0.846,0.366,0.804,0.525,0.615,0.612,0.907,0.575,0.614,0.381,0.941,0.543,0.681,0.53,0.727,0.245,1.0,0.894,0.818,0.759,0.731,0.674,0.667,0.663,0.64,0.623,0.605,0.605,0.597,0.595,0.592,0.591,0.59,0.586,0.569,0.559]
|
COD
|
2107529
|
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 [3.9637]
_cell_length_b [3.9637]
_cell_length_c [3.9637]
_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 [62.2734]
_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
]
|
[0.741,0.632,0.843,0.94,0.892,0.793,0.793,0.989,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.952,0.734,0.695,0.52,0.458,0.417,0.308,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2012673
|
CuH4O4P2
|
data_[Cu4P8H16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [Pbca]
_cell_length_a [5.3259]
_cell_length_b [6.2720]
_cell_length_c [14.2590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuP2(HO)4]
_chemical_formula_sum '[Cu4 P8 H16 O16]'
_cell_volume [476.3083]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.0000 1.0
P P1 8 0.0461 0.6103 0.1308 1.0
H H2 8 0.0290 0.7140 0.2090 1.0
H H3 8 0.0710 0.5530 0.8550 1.0
O O4 8 0.0997 0.2201 0.4471 1.0
O O5 8 0.1767 0.0678 0.1158 1.0
]
|
[0.138,0.374,0.321,0.569,0.721,0.523,0.662,0.636,0.428,0.705,0.316,0.835,0.324,0.572,0.4,0.38,0.696,0.858,0.533,0.671,1.0,0.906,0.674,0.666,0.536,0.493,0.475,0.414,0.373,0.343,0.34,0.315,0.304,0.29,0.282,0.282,0.278,0.273,0.263,0.25]
|
COD
|
2106001
|
C16H16
|
data_[H32C32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [7.6648]
_cell_length_b [7.6648]
_cell_length_c [9.1858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [HC]
_chemical_formula_sum '[H32 C32]'
_cell_volume [539.6580]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0158 0.3130 0.1006 1.0
H H1 8 0.0503 0.6690 0.3741 1.0
H H2 8 0.0566 0.1586 0.8780 1.0
H H3 8 0.0601 0.1772 0.6077 1.0
C C4 8 0.0301 0.7549 0.8207 1.0
C C5 8 0.0354 0.7509 0.6691 1.0
C C6 8 0.0621 0.5832 0.0535 1.0
C C7 8 0.1235 0.6331 0.9032 1.0
]
|
[0.367,0.289,0.182,0.436,0.308,0.308,0.167,0.167,0.428,0.77,0.891,0.891,0.574,0.574,0.282,0.568,0.568,0.472,0.784,0.523,1.0,0.923,0.857,0.682,0.527,0.526,0.452,0.443,0.38,0.364,0.295,0.294,0.29,0.279,0.279,0.272,0.262,0.238,0.178,0.164]
|
COD
|
2221346
|
C10H8O2
|
data_[H16C20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4458]
_cell_length_b [6.6120]
_cell_length_c [8.9758]
_cell_angle_alpha [81.6710]
_cell_angle_beta [79.1760]
_cell_angle_gamma [84.7450]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C5O]
_chemical_formula_sum '[H16 C20 O4]'
_cell_volume [370.9594]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0169 0.6367 0.7389 1.0
H H1 2 0.0847 0.1984 0.5244 1.0
H H2 2 0.1613 0.6898 0.2164 1.0
H H3 2 0.1766 0.0349 0.7606 1.0
H H4 2 0.3204 0.4440 0.8270 1.0
H H5 2 0.3583 0.7369 0.9619 1.0
H H6 2 0.4088 0.3033 0.3425 1.0
H H7 2 0.4340 0.9701 0.2530 1.0
C C8 2 0.0067 0.4394 0.1579 1.0
C C9 2 0.1443 0.3197 0.0388 1.0
C C10 2 0.1509 0.6126 0.1396 1.0
C C11 2 0.2032 0.4864 0.9052 1.0
C C12 2 0.2217 0.1567 0.5396 1.0
C C13 2 0.2602 0.6386 0.9984 1.0
C C14 2 0.2728 0.0665 0.6709 1.0
C C15 2 0.4182 0.1819 0.4183 1.0
C C16 2 0.4297 0.8034 0.4738 1.0
C C17 2 0.4900 0.9778 0.3461 1.0
O O18 2 0.2101 0.1433 0.0529 1.0
O O19 2 0.3042 0.6765 0.4811 1.0
]
|
[0.354,0.226,0.355,0.352,0.208,0.175,0.2,0.176,0.21,0.333,0.436,0.447,0.64,0.512,0.314,0.392,0.428,0.47,0.622,0.623,1.0,0.981,0.928,0.877,0.769,0.747,0.65,0.634,0.574,0.47,0.461,0.393,0.323,0.316,0.293,0.29,0.289,0.286,0.285,0.256]
|
COD
|
2300005
|
C2H2N4O3
|
data_[H8C8N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3185]
_cell_length_b [5.4615]
_cell_length_c [9.0475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C2N4O3]
_chemical_formula_sum '[H8 C8 N16 O12]'
_cell_volume [451.4778]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0550 0.0050 0.6820 1.0
H H1 4 0.4150 0.1400 0.3020 1.0
C C2 4 0.2013 0.2406 0.2749 1.0
C C3 4 0.2622 0.5433 0.1428 1.0
N N4 4 0.1478 0.0544 0.6940 1.0
N N5 4 0.2493 0.7401 0.5492 1.0
N N6 4 0.3462 0.2362 0.2643 1.0
N N7 4 0.3845 0.0728 0.6821 1.0
O O8 4 0.1301 0.6387 0.5236 1.0
O O9 4 0.1370 0.0905 0.3399 1.0
O O10 4 0.3587 0.6758 0.5025 1.0
]
|
[0.319,0.365,0.319,0.364,0.763,0.323,0.87,0.536,0.438,0.569,0.676,0.373,0.282,0.675,0.262,0.728,0.625,0.323,0.892,0.282,1.0,0.801,0.631,0.603,0.455,0.269,0.222,0.186,0.166,0.157,0.152,0.126,0.124,0.118,0.116,0.111,0.108,0.105,0.095,0.091]
|
COD
|
2221112
|
C12H12CoN10O2
|
data_[Co2H24C24N20O4]
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 [P2_1/c]
_cell_length_a [7.9990]
_cell_length_b [12.8700]
_cell_length_c [7.1680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH12C12(N5O)2]
_chemical_formula_sum '[Co2 H24 C24 N20 O4]'
_cell_volume [733.8960]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.1080 0.5604 0.8240 1.0
H H2 4 0.1410 0.0450 0.3260 1.0
H H3 4 0.3310 0.0567 0.8079 1.0
H H4 4 0.3552 0.7012 0.8310 1.0
H H5 4 0.4276 0.2062 0.2805 1.0
H H6 4 0.4434 0.0273 0.2963 1.0
C C7 4 0.0755 0.7210 0.4505 1.0
C C8 4 0.2203 0.6718 0.3825 1.0
C C9 4 0.3361 0.5155 0.3128 1.0
C C10 4 0.3524 0.7266 0.3251 1.0
C C11 4 0.4715 0.5653 0.2508 1.0
C C12 4 0.4802 0.6717 0.2589 1.0
N N13 4 0.0437 0.6788 0.9624 1.0
N N14 4 0.0465 0.1637 0.9914 1.0
N N15 4 0.1049 0.1746 0.4692 1.0
N N16 4 0.1587 0.2320 0.9409 1.0
N N17 4 0.2133 0.5674 0.3792 1.0
O O18 4 0.1342 0.5091 0.7663 1.0
]
|
[0.206,0.138,0.418,0.506,0.789,0.453,0.318,0.277,0.394,0.145,0.822,0.495,0.308,0.303,0.302,0.433,0.395,0.449,0.209,0.885,1.0,0.281,0.208,0.148,0.128,0.11,0.109,0.102,0.1,0.097,0.09,0.089,0.087,0.083,0.082,0.072,0.071,0.07,0.066,0.064]
|
COD
|
4314774
|
C6Mn2N6Rb2
|
data_[Rb4Mn4C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
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 [7.2132]
_cell_length_b [7.4492]
_cell_length_c [12.6575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6694]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbMn(CN)3]
_chemical_formula_sum '[Rb4 Mn4 C12 N12]'
_cell_volume [559.3629]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2638 0.0481 0.7507 1.0
Mn Mn1 2 0.0000 0.0000 0.0000 1.0
Mn Mn2 2 0.5000 0.0000 0.5000 1.0
C C3 4 0.1347 0.0087 0.1815 1.0
C C4 4 0.1681 0.7091 0.5201 1.0
C C5 4 0.2470 0.1504 0.0252 1.0
N N6 4 0.2191 0.0118 0.2909 1.0
N N7 4 0.2834 0.6563 0.0394 1.0
N N8 4 0.3842 0.2466 0.0391 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
|
2218677
|
C13H14Cl2N2Ni
|
data_[Ni2H28C26N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1928]
_cell_length_b [12.9720]
_cell_length_c [10.4920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NiH14C13(NCl)2]
_chemical_formula_sum '[Ni2 H28 C26 N4 Cl4]'
_cell_volume [705.3663]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.4521 0.7500 0.2223 1.0
H H1 4 0.0171 0.6349 0.0871 1.0
H H2 4 0.1827 0.0729 0.4300 1.0
H H3 4 0.2344 0.5061 0.8903 1.0
H H4 4 0.2658 0.6552 0.6214 1.0
H H5 4 0.3677 0.6505 0.7653 1.0
H H6 4 0.4209 0.5719 0.4013 1.0
H H7 2 0.0175 0.7500 0.8245 1.0
H H8 2 0.1005 0.2500 0.3169 1.0
C C9 4 0.0501 0.5930 0.1581 1.0
C C10 4 0.0579 0.5570 0.7262 1.0
C C11 4 0.1015 0.0079 0.8293 1.0
C C12 4 0.1436 0.0310 0.3594 1.0
C C13 4 0.2131 0.6527 0.7085 1.0
C C14 4 0.2869 0.5560 0.3416 1.0
C C15 2 0.0598 0.7500 0.7357 1.0
N N16 4 0.2418 0.6191 0.2414 1.0
Cl Cl17 2 0.2578 0.2500 0.6091 1.0
Cl Cl18 2 0.4556 0.2500 0.9832 1.0
]
|
[0.152,0.277,0.38,0.302,0.582,0.22,0.622,0.514,0.121,0.525,0.694,0.451,0.341,0.271,0.257,0.801,0.266,0.555,0.478,0.669,1.0,0.768,0.612,0.588,0.471,0.422,0.42,0.403,0.346,0.329,0.31,0.302,0.298,0.284,0.282,0.277,0.254,0.25,0.238,0.231]
|
COD
|
4313202
|
data_[Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.0348]
_cell_length_b [4.0348]
_cell_length_c [4.0348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Al]
_chemical_formula_sum '[Al4]'
_cell_volume [65.6869]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.0000 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
|
COD
|
1529492
|
Al4Mg2O18Si5
|
data_[Mg4Al8.0000Si10.0000O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mcc]
_cell_length_a [9.7870]
_cell_length_b [9.7870]
_cell_length_c [9.3374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [192]
_chemical_formula_structural [Mg4Al8.0000Si10.0000O36]
_chemical_formula_sum '[Mg4 Al8.0000 Si10.0000 O36]'
_cell_volume [774.5573]
_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 4 0.3333 0.6667 0.2500 1.0
Si Si1 12 0.1034 0.3711 0.0000 0.5556
Al Al2 12 0.1034 0.3711 0.0000 0.4444
Si Si3 6 0.0000 0.5000 0.2500 0.5556
Al Al4 6 0.0000 0.5000 0.2500 0.4444
O O5 24 0.1347 0.4833 0.1455 1.0
O O6 12 0.0811 0.3050 0.5000 1.0
]
|
[0.293,0.679,0.91,0.408,0.793,0.616,0.327,0.997,0.634,0.539,0.874,0.634,0.782,0.728,0.891,0.601,0.793,0.377,0.309,0.849,1.0,0.996,0.88,0.703,0.563,0.51,0.495,0.471,0.44,0.411,0.411,0.411,0.403,0.401,0.392,0.389,0.355,0.35,0.319,0.289]
|
COD
|
2018380
|
C3H8Cl2OS
|
data_[H16C6S2Cl4O2]
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 [P-1]
_cell_length_a [6.6800]
_cell_length_b [7.7862]
_cell_length_c [8.0017]
_cell_angle_alpha [78.0190]
_cell_angle_beta [80.0080]
_cell_angle_gamma [65.6650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C3SCl2O]
_chemical_formula_sum '[H16 C6 S2 Cl4 O2]'
_cell_volume [369.1342]
_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 0.0449 0.9900 0.7647 1.0
H H1 2 0.0509 0.1448 0.0971 1.0
H H2 2 0.1950 0.9207 0.1352 1.0
H H3 2 0.2209 0.5925 0.5718 1.0
H H4 2 0.3786 0.3711 0.5799 1.0
H H5 2 0.4012 0.2043 0.1356 1.0
H H6 2 0.4563 0.9005 0.7044 1.0
H H7 2 0.4744 0.0230 0.8346 1.0
C C8 2 0.0888 0.0322 0.1860 1.0
C C9 2 0.2734 0.4690 0.6491 1.0
C C10 2 0.4465 0.0900 0.2224 1.0
S S11 2 0.2081 0.0702 0.3506 1.0
Cl Cl12 2 0.0469 0.4072 0.7387 1.0
Cl Cl13 2 0.4092 0.4869 0.8114 1.0
O O14 2 0.2881 0.8844 0.4687 1.0
]
|
[0.282,0.282,0.389,0.254,0.567,0.286,0.291,0.557,0.377,0.494,0.232,0.364,0.327,0.301,0.411,0.615,0.384,0.397,0.527,0.46,1.0,0.834,0.701,0.615,0.599,0.592,0.512,0.495,0.477,0.426,0.417,0.388,0.373,0.356,0.351,0.35,0.34,0.29,0.287,0.284]
|
COD
|
4315792
|
Na4Si23
|
data_[Na8Si46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [10.1959]
_cell_length_b [10.1959]
_cell_length_c [10.1959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Na4Si23]
_chemical_formula_sum '[Na8 Si46]'
_cell_volume [1059.9288]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.2500 0.5000 1.0
Na Na1 2 0.0000 0.0000 0.0000 1.0
Si Si2 24 0.0000 0.3077 0.1175 1.0
Si Si3 16 0.1851 0.1851 0.1851 1.0
Si Si4 6 0.0000 0.5000 0.2500 1.0
]
|
[0.136,0.136,0.193,0.193,0.216,0.216,0.237,0.237,0.274,0.274,0.307,0.307,0.337,0.337,0.351,0.351,0.365,0.365,0.391,0.391,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
|
COD
|
4105297
|
Cu3Se2
|
data_[Cu6Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [6.6600]
_cell_length_b [6.6600]
_cell_length_c [4.1020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Cu3Se2]
_chemical_formula_sum '[Cu6 Se4]'
_cell_volume [181.9467]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.1470 0.3530 0.7500 1.0
Cu Cu1 2 0.0000 0.0000 0.0000 1.0
Se Se2 4 0.1990 0.6990 0.6760 1.0
]
|
[0.283,0.283,0.148,0.148,0.283,0.283,0.49,0.49,0.32,0.32,0.514,0.514,0.514,0.514,0.537,0.537,0.582,0.582,0.78,0.78,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
|
COD
|
2206887
|
C3H6N2O2
|
data_[H24C12N8O8]
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 [P4_32_12]
_cell_length_a [5.3140]
_cell_length_b [5.3140]
_cell_length_c [15.5360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [H6C3(NO)2]
_chemical_formula_sum '[H24 C12 N8 O8]'
_cell_volume [438.7148]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0310 0.3230 0.7777 1.0
H H1 8 0.0640 0.1660 0.9552 1.0
H H2 8 0.0950 0.3250 0.5800 1.0
C C3 8 0.0578 0.6676 0.7970 1.0
C C4 4 0.1932 0.1932 0.0000 1.0
N N5 8 0.0402 0.5616 0.2995 1.0
O O6 8 0.0410 0.1487 0.3325 1.0
]
|
[0.316,0.429,0.375,0.397,0.266,0.423,0.535,0.368,0.867,0.326,0.634,0.654,0.589,0.293,0.869,0.263,0.923,0.254,0.271,0.464,1.0,0.241,0.228,0.214,0.204,0.165,0.124,0.123,0.119,0.112,0.111,0.107,0.093,0.092,0.091,0.088,0.088,0.084,0.083,0.082]
|
COD
|
2018068
|
Dy2H4O12S3
|
data_[Dy8H16S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7360]
_cell_length_b [6.8010]
_cell_length_c [12.7930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Dy2H4(SO4)3]
_chemical_formula_sum '[Dy8 H16 S12 O48]'
_cell_volume [996.1663]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.2016 0.0143 0.6734 1.0
H H1 8 0.0124 0.2676 0.8539 1.0
H H2 8 0.0397 0.1210 0.9152 1.0
S S3 8 0.2202 0.4760 0.0760 1.0
S S4 4 0.0000 0.3273 0.2500 1.0
O O5 8 0.0217 0.1796 0.6173 1.0
O O6 8 0.0431 0.2038 0.1719 1.0
O O7 8 0.0950 0.4574 0.3074 1.0
O O8 8 0.1896 0.0004 0.9927 1.0
O O9 8 0.2278 0.1888 0.8427 1.0
O O10 8 0.2406 0.3504 0.6557 1.0
]
|
[0.435,0.347,0.516,0.339,0.339,0.748,0.483,0.707,0.83,0.751,0.695,0.602,0.327,0.923,0.796,0.707,0.459,0.849,0.566,0.639,1.0,0.848,0.828,0.801,0.739,0.705,0.656,0.65,0.628,0.583,0.581,0.57,0.546,0.536,0.526,0.516,0.506,0.496,0.476,0.456]
|
COD
|
2204911
|
C9H10O7Zn
|
data_[Zn4H40C36O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8530]
_cell_length_b [5.0520]
_cell_length_c [17.6410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH10C9O7]
_chemical_formula_sum '[Zn4 H40 C36 O28]'
_cell_volume [1030.4414]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.3899 0.2500 1.0
H H1 8 0.0418 0.0003 0.9407 0.5
H H2 8 0.0500 0.0220 0.6850 1.0
H H3 8 0.0656 0.3160 0.5137 0.5
H H4 8 0.1218 0.3160 0.5321 0.5
H H5 8 0.1456 0.3677 0.1051 0.5
H H6 8 0.1550 0.8880 0.7010 1.0
H H7 8 0.2090 0.3138 0.0737 0.5
H H8 8 0.2412 0.5126 0.1446 0.5
C C9 8 0.1205 0.0370 0.4498 0.5
C C10 8 0.1424 0.3052 0.8452 1.0
C C11 8 0.1443 0.3530 0.5228 0.5
C C12 8 0.1684 0.2260 0.5046 0.5
C C13 8 0.1901 0.0980 0.9087 0.5
C C14 8 0.1922 0.4580 0.0776 0.5
C C15 8 0.2139 0.2190 0.4817 0.5
C C16 8 0.2279 0.1020 0.8901 0.5
O O17 8 0.0345 0.3399 0.8389 1.0
O O18 8 0.0858 0.1131 0.2068 1.0
O O19 8 0.1551 0.0360 0.4285 0.5
O O20 8 0.1946 0.4418 0.8038 1.0
]
|
[0.458,0.251,0.395,0.924,0.502,0.433,0.717,0.441,0.979,0.73,0.225,0.42,0.618,0.468,0.426,0.328,0.62,0.229,0.88,0.438,1.0,0.704,0.589,0.388,0.338,0.283,0.278,0.219,0.193,0.19,0.183,0.18,0.169,0.167,0.166,0.163,0.148,0.144,0.144,0.136]
|
COD
|
2105022
|
C6H10O4
|
data_[H40C24O16]
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 [11.5810]
_cell_length_b [4.2812]
_cell_length_c [15.2820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C3O2]
_chemical_formula_sum '[H40 C24 O16]'
_cell_volume [732.0845]
_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 0.0280 0.2110 0.2080 1.0
H H1 4 0.0410 0.2000 0.5570 1.0
H H2 4 0.0860 0.5500 0.5867 1.0
H H3 4 0.1240 0.0390 0.7114 1.0
H H4 4 0.1810 0.2280 0.0910 1.0
H H5 4 0.3250 0.7060 0.1629 1.0
H H6 4 0.3670 0.5050 0.5349 1.0
H H7 4 0.4310 0.0560 0.6574 1.0
H H8 4 0.4620 0.6930 0.6857 1.0
H H9 4 0.4760 0.7490 0.0343 1.0
C C10 4 0.1057 0.2471 0.6966 1.0
C C11 4 0.1078 0.1725 0.1014 1.0
C C12 4 0.1994 0.0889 0.3453 1.0
C C13 4 0.2966 0.6276 0.9021 1.0
C C14 4 0.3976 0.7243 0.5515 1.0
C C15 4 0.4042 0.6744 0.1463 1.0
O O16 4 0.1373 0.2453 0.8770 1.0
O O17 4 0.1947 0.0568 0.2582 1.0
O O18 4 0.3079 0.5794 0.9897 1.0
O O19 4 0.3536 0.6918 0.3699 1.0
]
|
[0.478,0.741,0.267,0.743,0.566,0.486,0.47,0.469,0.858,0.548,0.359,0.268,0.262,0.744,0.292,0.5,0.753,0.739,0.176,0.566,1.0,0.72,0.298,0.224,0.203,0.189,0.168,0.155,0.143,0.121,0.114,0.11,0.108,0.092,0.091,0.089,0.075,0.075,0.073,0.06]
|
COD
|
2012946
|
C10H7NO3
|
data_[H56C80N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7480]
_cell_length_b [7.4760]
_cell_length_c [16.6570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C10NO3]
_chemical_formula_sum '[H56 C80 N8 O24]'
_cell_volume [1587.3677]
_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 0.0979 0.4864 0.6181 1.0
H H1 8 0.0998 0.1934 0.6744 1.0
H H2 8 0.1050 0.4539 0.4300 1.0
H H3 8 0.1258 0.1069 0.1452 1.0
H H4 8 0.1501 0.2030 0.0167 1.0
H H5 8 0.1588 0.0872 0.2698 1.0
H H6 8 0.1645 0.1250 0.8692 1.0
C C7 8 0.1073 0.2838 0.5617 1.0
C C8 8 0.1092 0.1582 0.6214 1.0
C C9 8 0.1201 0.2227 0.4805 1.0
C C10 8 0.1208 0.4508 0.2812 1.0
C C11 8 0.1251 0.0240 0.1035 1.0
C C12 8 0.1282 0.2975 0.3422 1.0
C C13 8 0.1379 0.0413 0.4632 1.0
C C14 8 0.1394 0.0821 0.0268 1.0
C C15 8 0.1482 0.1201 0.3229 1.0
C C16 8 0.1522 0.0061 0.8824 1.0
N N17 8 0.1160 0.3432 0.4188 1.0
O O18 8 0.0931 0.4601 0.5704 1.0
O O19 8 0.1179 0.3973 0.8094 1.0
O O20 8 0.1198 0.3995 0.2095 1.0
]
|
[0.634,0.416,0.166,0.39,0.437,0.392,0.428,0.432,0.646,0.307,0.507,0.358,0.526,0.704,0.569,0.362,0.861,0.74,0.193,0.913,1.0,0.124,0.081,0.072,0.061,0.061,0.057,0.055,0.054,0.053,0.052,0.051,0.049,0.046,0.044,0.04,0.039,0.038,0.037,0.035]
|
COD
|
1552143
|
C9H6O4Zn
|
data_[Zn4H24C36O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [9.6314]
_cell_length_b [4.8612]
_cell_length_c [17.2690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [ZnH6C9O4]
_chemical_formula_sum '[Zn4 H24 C36 O16]'
_cell_volume [808.5374]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0633 0.4219 0.7368 1.0
H H1 4 0.0531 0.8366 0.5173 1.0
H H2 4 0.0600 0.7710 0.3853 1.0
H H3 4 0.1309 0.5638 0.0022 1.0
H H4 4 0.1415 0.0287 0.6307 1.0
H H5 4 0.1883 0.8949 0.3387 1.0
H H6 4 0.2262 0.3798 0.8900 1.0
C C7 4 0.0067 0.0996 0.3177 1.0
C C8 4 0.1057 0.9448 0.3698 1.0
C C9 4 0.1169 0.9853 0.5143 1.0
C C10 4 0.1557 0.0862 0.4423 1.0
C C11 4 0.1700 0.0985 0.5818 1.0
C C12 4 0.1714 0.4242 0.1498 1.0
C C13 4 0.1959 0.4171 0.0055 1.0
C C14 4 0.2353 0.3138 0.0782 1.0
C C15 4 0.2485 0.3057 0.4389 1.0
O O16 4 0.0109 0.6455 0.8274 1.0
O O17 4 0.0439 0.4858 0.1455 1.0
O O18 4 0.0524 0.0286 0.7639 1.0
O O19 4 0.2384 0.4478 0.2122 1.0
]
|
[0.427,0.427,0.153,0.205,0.153,0.938,0.938,0.897,0.114,0.897,0.114,0.877,0.589,0.877,0.589,0.507,0.507,0.447,0.447,0.102,1.0,1.0,0.91,0.868,0.861,0.644,0.641,0.583,0.579,0.578,0.553,0.552,0.545,0.545,0.523,0.506,0.487,0.487,0.478,0.473]
|
COD
|
2201669
|
C7H7ClN2O
|
data_[H28C28N8Cl4O4]
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 [15.9450]
_cell_length_b [3.8449]
_cell_length_c [12.3890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7N2ClO]
_chemical_formula_sum '[H28 C28 N8 Cl4 O4]'
_cell_volume [748.7532]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0179 0.5740 0.4070 1.0
H H1 4 0.0566 0.6000 0.9090 1.0
H H2 4 0.0623 0.0066 0.7348 1.0
H H3 4 0.1827 0.1793 0.8392 1.0
H H4 4 0.2561 0.5962 0.0585 1.0
H H5 4 0.3145 0.0195 0.9327 1.0
H H6 4 0.3867 0.7326 0.6529 1.0
C C7 4 0.1227 0.1589 0.6246 1.0
C C8 4 0.2052 0.0530 0.6882 1.0
C C9 4 0.2235 0.0895 0.8013 1.0
C C10 4 0.2673 0.5765 0.1344 1.0
C C11 4 0.3019 0.5071 0.3571 1.0
C C12 4 0.3454 0.6774 0.1900 1.0
C C13 4 0.3610 0.6420 0.3013 1.0
N N14 4 0.0255 0.7499 0.8691 1.0
N N15 4 0.0558 0.1183 0.6738 1.0
Cl Cl16 4 0.4582 0.7272 0.8742 1.0
O O17 4 0.1160 0.2207 0.0309 1.0
]
|
[0.541,0.251,0.532,0.552,0.16,0.28,0.125,0.38,0.552,0.28,0.834,0.933,0.677,0.758,0.589,0.552,0.842,0.626,0.541,0.429,1.0,0.984,0.72,0.556,0.521,0.461,0.39,0.351,0.346,0.272,0.261,0.248,0.229,0.196,0.182,0.18,0.177,0.172,0.156,0.105]
|
COD
|
2223175
|
C8H5Br3ClNO
|
data_[H40C64Br24N8Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.7332]
_cell_length_b [10.2462]
_cell_length_c [23.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H5C8Br3NClO]
_chemical_formula_sum '[H40 C64 Br24 N8 Cl8 O8]'
_cell_volume [2383.3072]
_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 0.0206 0.6282 0.3643 1.0
H H1 8 0.1010 0.7061 0.5633 1.0
H H2 8 0.1017 0.2115 0.9871 1.0
H H3 8 0.2170 0.6140 0.6400 1.0
H H4 8 0.2196 0.6240 0.4171 1.0
C C5 8 0.0357 0.5609 0.3897 1.0
C C6 8 0.0367 0.6396 0.5673 1.0
C C7 8 0.0609 0.5366 0.6037 1.0
C C8 8 0.0841 0.1420 0.9631 1.0
C C9 8 0.1178 0.5312 0.1876 1.0
C C10 8 0.1549 0.5578 0.4210 1.0
C C11 8 0.1786 0.0431 0.9582 1.0
C C12 8 0.2449 0.5644 0.1518 1.0
Br Br13 8 0.0088 0.5725 0.8557 1.0
Br Br14 8 0.0243 0.6862 0.2121 1.0
Br Br15 8 0.1774 0.0619 0.7539 1.0
N N16 8 0.1828 0.5399 0.6361 1.0
Cl Cl17 8 0.1724 0.5439 0.9975 1.0
O O18 8 0.2285 0.1760 0.1408 1.0
]
|
[0.391,0.332,0.326,0.192,0.386,0.285,0.424,0.344,0.63,0.307,0.35,0.306,0.41,0.822,0.444,0.571,0.262,0.418,0.549,0.186,1.0,0.826,0.708,0.653,0.601,0.597,0.567,0.551,0.545,0.542,0.449,0.425,0.401,0.377,0.373,0.353,0.35,0.335,0.324,0.307]
|
COD
|
2018963
|
C8H12Br4
|
data_[H24C16Br8]
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 [7.4100]
_cell_length_b [9.7420]
_cell_length_c [9.1813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C2Br]
_chemical_formula_sum '[H24 C16 Br8]'
_cell_volume [583.4423]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0054 0.6694 0.4193 1.0
H H1 4 0.0498 0.0685 0.7551 1.0
H H2 4 0.1885 0.5663 0.2917 1.0
H H3 4 0.2036 0.6671 0.7305 1.0
H H4 4 0.2577 0.0653 0.0601 1.0
H H5 4 0.3835 0.5557 0.8138 1.0
C C6 4 0.0117 0.5676 0.4086 1.0
C C7 4 0.0510 0.5325 0.2675 1.0
C C8 4 0.1687 0.5039 0.5759 1.0
C C9 4 0.2952 0.6053 0.7099 1.0
Br Br10 4 0.1570 0.1146 0.4399 1.0
Br Br11 4 0.4665 0.7139 0.6421 1.0
]
|
[0.325,0.285,0.456,0.236,0.256,0.539,0.352,0.537,0.539,0.341,0.568,0.816,0.626,0.826,0.642,0.691,0.402,0.647,0.658,0.618,1.0,0.836,0.698,0.639,0.636,0.633,0.58,0.559,0.542,0.503,0.466,0.463,0.458,0.436,0.426,0.417,0.404,0.367,0.352,0.343]
|
COD
|
2200745
|
Hg3O6S
|
data_[Hg9S3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [7.0429]
_cell_length_b [7.0429]
_cell_length_c [10.0166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Hg3SO6]
_chemical_formula_sum '[Hg9 S3 O18]'
_cell_volume [430.2828]
_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
[
Hg Hg0 6 0.1890 0.5043 0.3152 1.0
Hg Hg1 3 0.0000 0.7027 0.6667 1.0
S S2 3 0.0000 0.2231 0.6667 1.0
O O3 6 0.0100 0.8770 0.3961 0.5
O O4 6 0.0540 0.7980 0.4089 0.5
O O5 6 0.0760 0.3990 0.5638 0.5
O O6 6 0.1350 0.3910 0.5690 0.5
O O7 6 0.1553 0.4840 0.0490 1.0
]
|
[0.296,0.34,0.382,0.521,0.577,0.577,0.659,0.659,0.609,0.683,0.611,0.708,0.806,0.811,0.877,0.939,0.876,0.939,0.877,0.962,1.0,0.895,0.684,0.624,0.585,0.564,0.428,0.425,0.405,0.37,0.359,0.345,0.297,0.233,0.203,0.202,0.2,0.199,0.194,0.182]
|
COD
|
2103302
|
C7H8O2
|
data_[H32C28O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.4422]
_cell_length_b [8.1854]
_cell_length_c [9.9644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C7O2]
_chemical_formula_sum '[H32 C28 O8]'
_cell_volume [607.0052]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0420 0.9460 0.7722 1.0
H H1 4 0.0820 0.5120 0.2459 1.0
H H2 4 0.0850 0.2860 0.4932 1.0
H H3 4 0.1150 0.6280 0.8680 1.0
H H4 4 0.1600 0.8480 0.3430 1.0
H H5 4 0.2000 0.9250 0.6708 1.0
H H6 4 0.2260 0.4550 0.1250 1.0
H H7 4 0.2370 0.8490 0.0250 1.0
C C8 4 0.0017 0.5749 0.9012 1.0
C C9 4 0.0113 0.7392 0.5017 1.0
C C10 4 0.0228 0.0416 0.4534 1.0
C C11 4 0.0561 0.8733 0.4059 1.0
C C12 4 0.0694 0.9359 0.6811 1.0
C C13 4 0.0976 0.4807 0.1521 1.0
C C14 4 0.1286 0.1774 0.5127 1.0
O O15 4 0.0037 0.2780 0.8670 1.0
O O16 4 0.0129 0.0988 0.0309 1.0
]
|
[0.265,0.267,0.267,0.375,0.375,0.204,0.204,0.333,0.433,0.433,0.179,0.467,0.467,0.701,0.768,0.441,0.441,0.484,0.484,0.238,1.0,0.495,0.488,0.453,0.442,0.43,0.416,0.403,0.302,0.296,0.283,0.272,0.267,0.244,0.215,0.203,0.186,0.145,0.141,0.136]
|
COD
|
4326806
|
C12O6Sc
|
data_[Sc16C192O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.7346]
_cell_length_b [20.7331]
_cell_length_c [34.3527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Sc(C2O)6]
_chemical_formula_sum '[Sc16 C192 O96]'
_cell_volume [6221.1323]
_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
[
Sc Sc0 16 0.0000 0.0000 0.2607 1.0
C C1 32 0.0163 0.1054 0.1532 1.0
C C2 32 0.0213 0.1953 0.0583 1.0
C C3 32 0.0387 0.1403 0.8800 1.0
C C4 32 0.0836 0.1563 0.0943 1.0
C C5 32 0.1091 0.2153 0.7497 1.0
C C6 16 0.0000 0.0642 0.5000 1.0
C C7 16 0.0000 0.1386 0.5000 1.0
O O8 32 0.1131 0.2096 0.9453 1.0
O O9 32 0.1195 0.1669 0.5104 1.0
O O10 32 0.1202 0.2100 0.0329 1.0
]
|
[0.222,0.23,0.451,0.467,0.287,0.265,0.472,0.659,0.781,0.61,0.764,0.543,0.514,0.743,0.479,0.474,0.372,0.188,0.771,0.977,1.0,0.832,0.722,0.506,0.283,0.257,0.23,0.218,0.193,0.181,0.178,0.177,0.177,0.17,0.169,0.163,0.158,0.152,0.149,0.141]
|
COD
|
1545491
|
C6H8Cl2N2Pd
|
data_[H16Pd2C12N4Cl4]
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/c]
_cell_length_a [7.0734]
_cell_length_b [10.4076]
_cell_length_c [6.7019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H8PdC6(NCl)2]
_chemical_formula_sum '[H16 Pd2 C12 N4 Cl4]'
_cell_volume [440.8325]
_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 0.1345 0.1157 0.1169 1.0
H H1 4 0.1874 0.3613 0.0349 1.0
H H2 4 0.2218 0.3604 0.2662 1.0
H H3 4 0.3161 0.0760 0.6853 1.0
Pd Pd4 2 0.5000 0.4989 0.2500 1.0
C C5 4 0.2807 0.1153 0.1706 1.0
C C6 4 0.3889 0.0014 0.2104 1.0
C C7 4 0.3920 0.2303 0.2113 1.0
N N8 4 0.2865 0.3544 0.1776 1.0
Cl Cl9 4 0.2329 0.3497 0.6496 1.0
]
|
[0.251,0.189,0.164,0.893,0.716,0.782,0.418,0.513,0.613,0.554,0.561,0.611,0.651,0.753,0.418,0.254,0.688,0.483,0.6,0.391,1.0,0.558,0.528,0.455,0.446,0.322,0.311,0.309,0.293,0.283,0.274,0.269,0.266,0.258,0.237,0.223,0.211,0.207,0.19,0.188]
|
COD
|
2229361
|
C18H20N2O2
|
data_[H40C36N4O4]
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 [11.5860]
_cell_length_b [7.9550]
_cell_length_c [8.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C9NO]
_chemical_formula_sum '[H40 C36 N4 O4]'
_cell_volume [793.7013]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0266 0.1130 0.6259 1.0
H H1 4 0.1082 0.5375 0.1013 1.0
H H2 4 0.1206 0.6051 0.4879 1.0
H H3 4 0.1550 0.1900 0.1140 1.0
H H4 4 0.2106 0.6853 0.8732 1.0
H H5 4 0.3508 0.1415 0.3140 1.0
H H6 4 0.3622 0.1452 0.4946 1.0
H H7 4 0.3712 0.7495 0.7682 1.0
H H8 4 0.4469 0.0172 0.7866 1.0
H H9 4 0.4658 0.2118 0.4212 1.0
C C10 4 0.0525 0.0450 0.5479 1.0
C C11 4 0.1138 0.1563 0.4500 1.0
C C12 4 0.1859 0.5800 0.4459 1.0
C C13 4 0.2287 0.0841 0.9527 1.0
C C14 4 0.2395 0.7053 0.3778 1.0
C C15 4 0.3283 0.1235 0.8956 1.0
C C16 4 0.3357 0.6671 0.3168 1.0
C C17 4 0.3804 0.5058 0.3267 1.0
C C18 4 0.3816 0.2030 0.4074 1.0
N N19 4 0.1685 0.2083 0.0239 1.0
O O20 4 0.1145 0.1214 0.3142 1.0
]
|
[0.213,0.295,0.506,0.213,0.248,0.2,0.174,0.393,0.304,0.332,0.462,0.521,0.262,0.671,0.416,0.259,0.168,0.494,0.607,0.491,1.0,0.453,0.23,0.219,0.188,0.185,0.183,0.163,0.145,0.131,0.126,0.122,0.12,0.117,0.116,0.112,0.098,0.085,0.084,0.083]
|
COD
|
2232147
|
C12H16CuN4O4
|
data_[Cu2H32C24N8O8]
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 [5.6200]
_cell_length_b [8.8577]
_cell_length_c [14.9237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH16C12(NO)4]
_chemical_formula_sum '[Cu2 H32 C24 N8 O8]'
_cell_volume [716.1628]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0005 0.1912 0.6482 1.0
H H2 4 0.1060 0.0864 0.5833 1.0
H H3 4 0.1742 0.1537 0.8194 1.0
H H4 4 0.1992 0.0899 0.4191 1.0
H H5 4 0.3011 0.5094 0.8506 1.0
H H6 4 0.3022 0.6861 0.1685 1.0
H H7 4 0.3219 0.5667 0.9518 1.0
H H8 4 0.4782 0.2304 0.1682 1.0
C C9 4 0.0080 0.0877 0.9919 1.0
C C10 4 0.0248 0.0868 0.6331 1.0
C C11 4 0.2214 0.5115 0.9001 1.0
C C12 4 0.2348 0.0634 0.8025 1.0
C C13 4 0.3037 0.6229 0.2184 1.0
C C14 4 0.4241 0.6469 0.3090 1.0
N N15 4 0.1856 0.0124 0.7152 1.0
N N16 4 0.3794 0.5292 0.3617 1.0
O O17 4 0.1843 0.6619 0.5215 1.0
O O18 4 0.2186 0.1401 0.9940 1.0
]
|
[0.223,0.209,0.416,0.363,0.234,0.423,0.275,0.503,0.298,0.507,0.524,0.356,0.497,0.556,0.381,0.564,0.719,0.495,0.502,0.705,1.0,0.88,0.729,0.691,0.661,0.588,0.576,0.559,0.555,0.522,0.466,0.433,0.431,0.343,0.328,0.327,0.312,0.269,0.268,0.263]
|
COD
|
1560979
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7590]
_cell_length_b [9.0020]
_cell_length_c [13.0800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1031.3386]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2767 0.6896 0.9999 1.0
P P1 4 0.0033 0.5014 0.1752 1.0
P P2 4 0.2356 0.0516 0.1636 1.0
P P3 4 0.2359 0.0499 0.8354 1.0
P P4 4 0.3142 0.2470 0.5003 1.0
P P5 4 0.4994 0.0010 0.7042 1.0
O O6 4 0.0795 0.6170 0.1219 1.0
O O7 4 0.0838 0.6206 0.8836 1.0
O O8 4 0.1113 0.0797 0.2455 1.0
O O9 4 0.1150 0.0861 0.7531 1.0
O O10 4 0.2080 0.1904 0.9059 1.0
O O11 4 0.2190 0.1877 0.0930 1.0
O O12 4 0.2220 0.5942 0.3852 1.0
O O13 4 0.2310 0.5957 0.6142 1.0
O O14 4 0.2883 0.0893 0.5022 1.0
O O15 4 0.3854 0.0871 0.2179 1.0
O O16 4 0.3938 0.0825 0.7823 1.0
O O17 4 0.4130 0.6171 0.1532 1.0
O O18 4 0.4182 0.6161 0.8509 1.0
O O19 4 0.4682 0.1879 0.0043 1.0
]
|
[0.34,0.564,0.46,0.517,0.272,0.646,0.625,0.272,0.9,0.564,0.9,0.517,0.376,0.879,0.34,0.879,0.669,0.999,0.458,0.959,1.0,0.993,0.879,0.844,0.559,0.559,0.559,0.536,0.496,0.493,0.474,0.45,0.445,0.442,0.433,0.428,0.419,0.417,0.391,0.367]
|
COD
|
2022104
|
C8H6F4I2OS
|
data_[H24C32S4I8O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8308]
_cell_length_b [21.3307]
_cell_length_c [4.6463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H6C8SI2OF4]
_chemical_formula_sum '[H24 C32 S4 I8 O4 F16]'
_cell_volume [1271.6456]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0696 0.6854 0.7708 0.424
H H1 8 0.0905 0.6918 0.5721 0.576
H H2 8 0.1106 0.6857 0.9109 0.576
H H3 8 0.1625 0.6476 0.6201 0.424
H H4 8 0.1806 0.6467 0.6892 0.576
H H5 8 0.1854 0.6900 0.8971 0.424
C C6 8 0.0457 0.0561 0.5978 1.0
C C7 8 0.0514 0.5373 0.3111 1.0
C C8 8 0.0972 0.0168 0.4072 1.0
C C9 8 0.1438 0.6863 0.7210 1.0
S S10 4 0.1684 0.7500 0.5001 0.424
S S11 4 0.2350 0.7500 0.7040 0.576
I I12 8 0.1140 0.1393 0.7428 1.0
O O13 4 0.2181 0.2500 0.9285 1.0
F F14 8 0.1054 0.5733 0.1238 1.0
F F15 8 0.1929 0.0323 0.3116 1.0
]
|
[0.874,0.923,0.539,0.82,0.092,0.997,0.59,0.433,0.391,0.235,0.881,0.323,0.729,0.089,0.599,0.929,0.93,0.414,0.638,0.454,1.0,0.94,0.789,0.772,0.746,0.731,0.713,0.608,0.597,0.443,0.428,0.423,0.403,0.368,0.363,0.36,0.356,0.335,0.334,0.333]
|
COD
|
2220816
|
C20H18N4
|
data_[H18C20N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5270]
_cell_length_b [10.1170]
_cell_length_c [10.4560]
_cell_angle_alpha [61.0860]
_cell_angle_beta [88.5430]
_cell_angle_gamma [82.2420]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9(C5N)2]
_chemical_formula_sum '[H18 C20 N4]'
_cell_volume [414.9118]
_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 0.0484 0.3210 0.7748 1.0
H H1 2 0.0687 0.2215 0.3503 1.0
H H2 2 0.1281 0.4543 0.7986 1.0
H H3 2 0.1727 0.8860 0.2519 1.0
H H4 2 0.2052 0.9785 0.9278 1.0
H H5 2 0.2705 0.2866 0.5733 1.0
H H6 2 0.3071 0.9890 0.3937 1.0
H H7 2 0.3968 0.3873 0.9862 1.0
H H8 2 0.4935 0.6150 0.6438 1.0
C C9 2 0.0143 0.1815 0.2923 1.0
C C10 2 0.0786 0.9805 0.2363 1.0
C C11 2 0.1433 0.9385 0.8710 1.0
C C12 2 0.1584 0.0414 0.3198 1.0
C C13 2 0.2103 0.3733 0.7780 1.0
C C14 2 0.2735 0.7966 0.8936 1.0
C C15 2 0.3559 0.4397 0.6328 1.0
C C16 2 0.3629 0.3729 0.5443 1.0
C C17 2 0.4953 0.5679 0.5862 1.0
C C18 2 0.4970 0.2993 0.9892 1.0
N N19 2 0.1985 0.7363 0.8123 1.0
N N20 2 0.4321 0.2661 0.8931 1.0
]
|
[0.302,0.196,0.346,0.275,0.233,0.293,0.261,0.237,0.25,0.316,0.582,0.19,0.562,0.338,0.307,0.241,0.471,0.189,0.381,0.295,1.0,0.727,0.482,0.41,0.4,0.354,0.25,0.228,0.196,0.188,0.183,0.177,0.176,0.171,0.171,0.163,0.145,0.142,0.135,0.124]
|
COD
|
2204242
|
PPbRbS4
|
data_[Rb4P4Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.3987]
_cell_length_b [6.6899]
_cell_length_c [17.2975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [RbPPbS4]
_chemical_formula_sum '[Rb4 P4 Pb4 S16]'
_cell_volume [740.4483]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0212 0.0034 0.0432 1.0
P P1 4 0.2189 0.0103 0.3479 1.0
Pb Pb2 4 0.2111 0.5251 0.7308 1.0
S S3 4 0.0472 0.5039 0.0881 1.0
S S4 4 0.1010 0.7486 0.8752 1.0
S S5 4 0.1101 0.2412 0.8684 1.0
S S6 4 0.1533 0.0316 0.2313 1.0
]
|
[0.609,0.296,0.331,0.376,0.448,0.448,0.379,0.491,0.489,0.344,0.69,0.874,0.707,0.707,0.69,0.459,0.846,0.717,0.114,0.314,1.0,0.953,0.758,0.67,0.621,0.613,0.435,0.39,0.354,0.339,0.322,0.318,0.317,0.314,0.306,0.295,0.294,0.293,0.285,0.276]
|
COD
|
2215450
|
C2H7N3S
|
data_[H28C8S4N12]
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 [8.6060]
_cell_length_b [5.9400]
_cell_length_c [12.0621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C2SN3]
_chemical_formula_sum '[H28 C8 S4 N12]'
_cell_volume [497.4592]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0116 0.5467 0.3840 1.0
H H1 4 0.0740 0.1320 0.4090 1.0
H H2 4 0.1681 0.6892 0.3880 1.0
H H3 4 0.2168 0.5765 0.5227 1.0
H H4 4 0.2550 0.1610 0.5340 1.0
H H5 4 0.3490 0.0420 0.3630 1.0
H H6 4 0.4280 0.1550 0.2910 1.0
C C7 4 0.1466 0.5598 0.4250 1.0
C C8 4 0.3019 0.1427 0.8356 1.0
S S9 4 0.3243 0.5923 0.2651 1.0
N N10 4 0.1951 0.1517 0.4444 1.0
N N11 4 0.2117 0.1403 0.8954 1.0
N N12 4 0.3693 0.1599 0.3293 1.0
]
|
[0.349,0.393,0.393,0.52,0.565,0.3,0.749,0.432,0.267,0.54,0.52,0.472,0.248,0.983,0.97,0.202,0.194,0.618,0.694,0.202,1.0,0.504,0.4,0.334,0.259,0.219,0.176,0.165,0.15,0.148,0.14,0.13,0.126,0.125,0.116,0.116,0.109,0.105,0.104,0.078]
|
COD
|
2230588
|
C14H18N4O4
|
data_[H36C28N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2953]
_cell_length_b [16.8350]
_cell_length_c [6.8288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C7(NO)2]
_chemical_formula_sum '[H36 C28 N8 O8]'
_cell_volume [707.8316]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0727 0.0890 0.2577 1.0
H H1 4 0.1943 0.0313 0.6984 1.0
H H2 4 0.1982 0.1795 0.7584 1.0
H H3 4 0.2818 0.5041 0.5227 1.0
H H4 4 0.3188 0.5397 0.2074 1.0
H H5 4 0.3202 0.1902 0.3058 1.0
H H6 4 0.4023 0.0758 0.9975 1.0
H H7 4 0.4069 0.7372 0.3816 1.0
H H8 4 0.4187 0.0405 0.6818 1.0
C C9 4 0.0222 0.1410 0.2389 1.0
C C10 4 0.0997 0.2214 0.7397 1.0
C C11 4 0.1214 0.7065 0.8166 1.0
C C12 4 0.1726 0.2012 0.2680 1.0
C C13 4 0.2143 0.6237 0.8475 1.0
C C14 4 0.2585 0.7280 0.3423 1.0
C C15 4 0.3920 0.0200 0.9615 1.0
N N16 4 0.1923 0.6523 0.3146 1.0
N N17 4 0.3293 0.0120 0.7417 1.0
O O18 4 0.0882 0.5658 0.8189 1.0
O O19 4 0.4172 0.6180 0.9019 1.0
]
|
[0.198,0.117,0.188,0.367,0.766,0.614,0.449,0.305,0.401,0.24,0.16,0.535,0.389,0.23,0.637,0.329,0.388,0.964,0.285,0.319,1.0,0.454,0.21,0.129,0.121,0.114,0.11,0.088,0.088,0.085,0.073,0.067,0.065,0.062,0.061,0.061,0.06,0.056,0.056,0.054]
|
COD
|
4310586
|
ClD4N
|
data_[H4N1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7155]
_cell_length_b [3.7155]
_cell_length_c [3.7155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [H4NCl]
_chemical_formula_sum '[H4 N1 Cl1]'
_cell_volume [51.2923]
_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 0.1460 0.1460 0.1460 0.5
N N1 1 0.0000 0.0000 0.0000 1.0
Cl Cl2 1 0.5000 0.5000 0.5000 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2107300
|
F10KLu3
|
data_[K4Lu12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.0420]
_cell_length_b [8.0420]
_cell_length_c [13.1540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [KLu3F10]
_chemical_formula_sum '[K4 Lu12 F40]'
_cell_volume [736.7440]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.3016 1.0
K K1 2 0.3333 0.6667 0.5482 1.0
Lu Lu2 6 0.0108 0.5054 0.8027 1.0
Lu Lu3 6 0.1737 0.8263 0.0431 1.0
F F4 12 0.0030 0.3374 0.1693 1.0
F F5 6 0.0336 0.5168 0.9769 1.0
F F6 6 0.1119 0.2238 0.5106 1.0
F F7 6 0.1839 0.3677 0.8671 1.0
F F8 6 0.2229 0.4458 0.3416 1.0
F F9 2 0.3333 0.6667 0.0886 1.0
F F10 2 0.3333 0.6667 0.7564 1.0
]
|
[0.593,0.501,0.593,0.621,0.621,0.322,0.545,0.322,0.545,0.924,0.828,0.828,0.605,0.764,0.605,0.992,0.994,0.994,0.861,0.764,1.0,0.952,0.874,0.833,0.82,0.677,0.662,0.651,0.649,0.625,0.546,0.538,0.485,0.466,0.464,0.455,0.435,0.422,0.417,0.409]
|
COD
|
2010986
|
Gd2OSe2
|
data_[Gd8Se8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.0500]
_cell_length_b [3.9375]
_cell_length_c [7.0309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Gd2Se2O]
_chemical_formula_sum '[Gd8 Se8 O4]'
_cell_volume [444.3309]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0394 0.2500 0.6996 1.0
Gd Gd1 4 0.1621 0.2500 0.2586 1.0
Se Se2 4 0.0995 0.7500 0.0099 1.0
Se Se3 4 0.1802 0.7500 0.5516 1.0
O O4 4 0.0314 0.2500 0.3705 1.0
]
|
[0.281,0.548,0.578,0.246,0.696,0.537,0.376,0.312,0.923,0.424,0.686,0.952,0.382,0.122,0.635,0.818,0.34,0.508,0.89,0.46,1.0,0.707,0.533,0.391,0.348,0.336,0.308,0.237,0.161,0.16,0.158,0.152,0.148,0.145,0.143,0.143,0.14,0.118,0.108,0.108]
|
COD
|
4328658
|
Cu2S4SnZn
|
data_[Zn2Cu4Sn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.4342]
_cell_length_b [5.4342]
_cell_length_c [10.8496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [ZnCu2SnS4]
_chemical_formula_sum '[Zn2 Cu4 Sn2 S8]'
_cell_volume [320.3944]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.5000 0.7500 1.0
Cu Cu1 2 0.0000 0.0000 0.0000 1.0
Cu Cu2 2 0.0000 0.5000 0.2500 1.0
Sn Sn3 2 0.0000 0.0000 0.5000 1.0
S S4 8 0.2434 0.2438 0.8718 1.0
]
|
[0.9,0.848,0.592,0.875,0.623,0.849,0.684,0.654,0.654,0.769,0.875,0.9,0.411,0.316,0.624,0.692,0.499,0.748,0.568,0.421,1.0,0.783,0.704,0.641,0.636,0.632,0.579,0.53,0.419,0.419,0.384,0.314,0.296,0.295,0.269,0.091,0.089,0.085,0.085,0.084]
|
COD
|
2242382
|
C16H10Cl2O2
|
data_[H10C16Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9455]
_cell_length_b [6.0809]
_cell_length_c [14.6836]
_cell_angle_alpha [82.6530]
_cell_angle_beta [88.6380]
_cell_angle_gamma [84.6010]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C8ClO]
_chemical_formula_sum '[H10 C16 Cl2 O2]'
_cell_volume [347.8247]
_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 0.1233 0.3043 0.4690 1.0
H H1 2 0.2284 0.9648 0.7456 1.0
H H2 2 0.3280 0.7700 0.2156 1.0
H H3 2 0.4045 0.3827 0.9057 1.0
H H4 2 0.4930 0.1856 0.3748 1.0
C C5 2 0.0820 0.4582 0.4661 1.0
C C6 2 0.2047 0.6004 0.3841 1.0
C C7 2 0.2952 0.6889 0.8363 1.0
C C8 2 0.3212 0.8174 0.7532 1.0
C C9 2 0.3800 0.4949 0.3083 1.0
C C10 2 0.4149 0.6214 0.2234 1.0
C C11 2 0.4251 0.4686 0.8490 1.0
C C12 2 0.4854 0.7268 0.6814 1.0
Cl Cl13 2 0.0965 0.8076 0.9275 1.0
O O14 2 0.1558 0.8021 0.3800 1.0
]
|
[0.285,0.288,0.309,0.455,0.226,0.29,0.185,0.514,0.164,0.537,0.556,0.586,0.329,0.465,0.449,0.336,0.592,0.491,0.3,0.845,1.0,0.519,0.457,0.252,0.225,0.204,0.153,0.144,0.143,0.14,0.132,0.125,0.117,0.116,0.113,0.105,0.104,0.098,0.097,0.096]
|
COD
|
1549129
|
C2H6NiO6
|
data_[Ni4H24C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5806]
_cell_length_b [7.0202]
_cell_length_c [9.2257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH6(CO3)2]
_chemical_formula_sum '[Ni4 H24 C8 O24]'
_cell_volume [550.9142]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1.0
Ni Ni1 2 0.5000 0.0000 0.5000 1.0
H H2 4 0.0360 0.1480 0.2609 1.0
H H3 4 0.1741 0.0085 0.6021 1.0
H H4 4 0.1880 0.0980 0.2325 1.0
H H5 4 0.2593 0.5710 0.4377 1.0
H H6 4 0.2780 0.1020 0.9752 1.0
H H7 4 0.4360 0.7206 0.7329 1.0
C C8 4 0.1766 0.6160 0.0620 1.0
C C9 4 0.4671 0.2242 0.2259 1.0
O O10 4 0.0632 0.7253 0.0767 1.0
O O11 4 0.0883 0.1126 0.1958 1.0
O O12 4 0.2161 0.0275 0.9262 1.0
O O13 4 0.2932 0.6589 0.9982 1.0
O O14 4 0.4037 0.1049 0.3008 1.0
O O15 4 0.4097 0.2252 0.5991 1.0
]
|
[0.623,0.216,0.219,0.461,0.388,0.602,0.219,0.687,0.627,0.282,0.684,0.438,0.607,0.844,0.527,0.407,0.961,0.82,0.82,0.743,1.0,0.953,0.95,0.925,0.899,0.831,0.807,0.758,0.753,0.731,0.702,0.691,0.644,0.613,0.6,0.595,0.586,0.583,0.556,0.533]
|
COD
|
2104963
|
C18H8Br4O2S8
|
data_[H16C36S16Br8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2507]
_cell_length_b [11.5276]
_cell_length_c [12.1244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C9S4Br2O]
_chemical_formula_sum '[H16 C36 S16 Br8 O4]'
_cell_volume [1215.7135]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2002 0.5373 0.0158 1.0
H H1 4 0.2191 0.0045 0.3376 1.0
H H2 4 0.4453 0.5918 0.0573 1.0
H H3 4 0.4712 0.6337 0.8821 1.0
C C4 4 0.1151 0.1572 0.7634 1.0
C C5 4 0.1238 0.5625 0.9310 1.0
C C6 4 0.1352 0.5390 0.8284 1.0
C C7 4 0.2452 0.2192 0.8415 1.0
C C8 4 0.3676 0.5650 0.4079 1.0
C C9 4 0.3999 0.5580 0.5314 1.0
C C10 4 0.4620 0.1668 0.5347 1.0
C C11 4 0.4627 0.5052 0.3651 1.0
C C12 4 0.4756 0.1418 0.4330 1.0
S S13 4 0.0093 0.0910 0.8228 1.0
S S14 4 0.0364 0.1410 0.5962 1.0
S S15 4 0.3157 0.2368 0.0072 1.0
S S16 4 0.3449 0.2032 0.2833 1.0
Br Br17 4 0.2033 0.6529 0.2797 1.0
Br Br18 4 0.2806 0.6317 0.5867 1.0
O O19 4 0.4284 0.5060 0.2520 1.0
]
|
[0.303,0.447,0.309,0.887,0.322,0.594,0.55,0.284,0.777,0.845,0.251,0.637,0.781,0.639,0.461,0.594,0.277,0.61,0.963,0.548,1.0,0.605,0.602,0.578,0.526,0.504,0.415,0.41,0.409,0.37,0.366,0.352,0.351,0.348,0.347,0.323,0.316,0.315,0.304,0.303]
|
COD
|
2013361
|
C6H9N3O2
|
data_[H72C48N24O16]
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 [7.8621]
_cell_length_b [13.9932]
_cell_length_c [13.5867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C6N3O2]
_chemical_formula_sum '[H72 C48 N24 O16]'
_cell_volume [1494.7535]
_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 0.0010 0.0916 0.5408 1.0
H H1 8 0.0315 0.6128 0.7617 1.0
H H2 8 0.0590 0.1527 0.8355 1.0
H H3 8 0.0745 0.7180 0.7227 1.0
H H4 8 0.0893 0.6872 0.9467 1.0
H H5 8 0.1326 0.2176 0.0230 1.0
H H6 8 0.1423 0.1605 0.3193 1.0
H H7 8 0.1994 0.0592 0.3628 1.0
H H8 8 0.2180 0.5980 0.2628 1.0
C C9 8 0.0125 0.1107 0.0977 1.0
C C10 8 0.0465 0.6525 0.7029 1.0
C C11 8 0.1403 0.1533 0.0449 1.0
C C12 8 0.1620 0.5245 0.6111 1.0
C C13 8 0.2175 0.5966 0.0253 1.0
C C14 8 0.2380 0.1163 0.3276 1.0
N N15 8 0.0187 0.0213 0.1325 1.0
N N16 8 0.0869 0.6289 0.9708 1.0
N N17 8 0.2047 0.5060 0.0599 1.0
O O18 8 0.1293 0.6625 0.3834 1.0
O O19 8 0.1817 0.6145 0.6442 1.0
]
|
[0.413,0.283,0.581,0.394,0.14,0.251,0.513,0.429,0.161,0.524,0.407,0.298,0.518,0.398,0.562,0.916,0.161,0.641,0.71,0.994,1.0,0.997,0.455,0.422,0.373,0.358,0.329,0.311,0.225,0.222,0.216,0.184,0.176,0.173,0.155,0.145,0.134,0.132,0.131,0.125]
|
COD
|
1564221
|
Cl12H12I2Nb6O6
|
data_[Nb6H12I2Cl12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [9.3911]
_cell_length_b [9.3911]
_cell_length_c [8.6576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Nb3H6I(Cl2O)3]
_chemical_formula_sum '[Nb6 H12 I2 Cl12 O6]'
_cell_volume [661.2430]
_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
[
Nb Nb0 6 0.0000 0.1782 0.1365 1.0
H H1 12 0.0851 0.4473 0.3300 1.0
I I2 2 0.3333 0.6667 0.5000 1.0
Cl Cl3 6 0.0000 0.2127 0.6770 1.0
Cl Cl4 6 0.2106 0.4212 0.0000 1.0
O O5 6 0.0000 0.3770 0.2816 1.0
]
|
[0.714,0.714,0.628,0.77,0.555,0.654,0.442,0.77,0.667,0.398,0.444,0.816,0.572,0.64,0.555,0.628,0.843,0.239,0.707,0.459,1.0,0.541,0.498,0.468,0.411,0.407,0.36,0.355,0.344,0.284,0.278,0.273,0.261,0.244,0.232,0.218,0.214,0.211,0.21,0.206]
|
COD
|
1560964
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7595]
_cell_length_b [8.9946]
_cell_length_c [13.0230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1026.0410]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2230 0.6899 0.0010 1.0
P P1 4 0.0059 0.0041 0.7049 1.0
P P2 4 0.1867 0.2462 0.4999 1.0
P P3 4 0.2577 0.0482 0.1642 1.0
P P4 4 0.2704 0.0508 0.8361 1.0
P P5 4 0.4953 0.5019 0.8255 1.0
O O6 4 0.0316 0.1868 0.9958 1.0
O O7 4 0.0849 0.6173 0.8477 1.0
O O8 4 0.0875 0.6161 0.1510 1.0
O O9 4 0.0979 0.0762 0.2104 1.0
O O10 4 0.1234 0.0934 0.7761 1.0
O O11 4 0.2118 0.0854 0.4999 1.0
O O12 4 0.2715 0.5945 0.3855 1.0
O O13 4 0.2767 0.5921 0.6104 1.0
O O14 4 0.2791 0.1900 0.0980 1.0
O O15 4 0.2927 0.1864 0.9098 1.0
O O16 4 0.3725 0.0808 0.2527 1.0
O O17 4 0.4027 0.0826 0.7604 1.0
O O18 4 0.4175 0.6159 0.1226 1.0
O O19 4 0.4203 0.6204 0.8823 1.0
]
|
[0.267,0.339,0.341,0.462,0.566,0.518,0.518,0.564,0.273,0.271,0.474,0.902,0.664,0.697,0.901,0.628,0.258,0.668,0.672,0.671,1.0,0.573,0.531,0.524,0.499,0.496,0.461,0.447,0.436,0.386,0.355,0.314,0.311,0.309,0.29,0.289,0.28,0.278,0.265,0.261]
|
COD
|
2220293
|
C4H7BF3KO
|
data_[K4B4H28C16O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
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 [10.8820]
_cell_length_b [7.2668]
_cell_length_c [9.2317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KBH7C4OF3]
_chemical_formula_sum '[K4 B4 H28 C16 O4 F12]'
_cell_volume [715.3119]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4070 0.1688 0.2792 1.0
B B1 4 0.3549 0.7040 0.4163 1.0
H H2 4 0.0663 0.1857 0.0299 1.0
H H3 4 0.0814 0.1916 0.8646 1.0
H H4 4 0.0877 0.5254 0.8202 1.0
H H5 4 0.1370 0.0278 0.5814 1.0
H H6 4 0.1461 0.0349 0.9696 1.0
H H7 4 0.1857 0.7431 0.2470 1.0
H H8 4 0.2767 0.5242 0.0806 1.0
C C9 4 0.1224 0.1624 0.9639 1.0
C C10 4 0.1615 0.5637 0.8819 1.0
C C11 4 0.2027 0.0359 0.5244 1.0
C C12 4 0.2235 0.7044 0.8367 1.0
O O13 4 0.2310 0.2268 0.5048 1.0
F F14 4 0.3618 0.6560 0.5663 1.0
F F15 4 0.3815 0.5443 0.3396 1.0
F F16 4 0.4576 0.6715 0.9152 1.0
]
|
[0.229,0.36,0.477,0.456,0.39,0.434,0.591,0.454,0.711,0.36,0.386,0.678,0.558,0.375,0.556,0.928,0.443,0.218,0.33,0.582,1.0,0.948,0.823,0.776,0.703,0.692,0.667,0.657,0.605,0.595,0.588,0.461,0.454,0.452,0.412,0.409,0.396,0.378,0.367,0.36]
|
COD
|
2215222
|
INSr2
|
data_[Sr6I3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0049]
_cell_length_b [4.0049]
_cell_length_c [23.0550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr2IN]
_chemical_formula_sum '[Sr6 I3 N3]'
_cell_volume [320.2426]
_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
[
Sr Sr0 6 0.0000 0.0000 0.2240 1.0
I I1 3 0.0000 0.0000 0.0000 1.0
N N2 3 -0.0000 -0.0000 0.5000 1.0
]
|
[0.801,0.75,0.693,0.75,0.75,0.941,0.521,0.75,0.521,0.588,0.693,0.75,0.521,0.588,0.822,0.359,0.893,0.98,0.359,-100,1.0,0.94,0.592,0.574,0.535,0.487,0.246,0.203,0.174,0.151,0.148,0.102,0.058,0.036,0.02,0.01,0.009,0.006,0.002,-100]
|
COD
|
1545308
|
C10H8N6
|
data_[H16C20N12]
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 [3.8091]
_cell_length_b [10.2616]
_cell_length_c [11.9768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C5N3]
_chemical_formula_sum '[H16 C20 N12]'
_cell_volume [465.4353]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0267 0.1987 0.5919 1.0
H H1 4 0.1890 0.1842 0.4114 1.0
H H2 4 0.2819 0.7092 0.7520 1.0
H H3 4 0.3800 0.0886 0.0641 1.0
C C4 4 0.0163 0.1190 0.5548 1.0
C C5 4 0.0962 0.5087 0.8923 1.0
C C6 4 0.1131 0.1104 0.4469 1.0
C C7 4 0.2840 0.6244 0.7246 1.0
C C8 4 0.3346 0.0376 0.1251 1.0
N N9 4 0.1983 0.5188 0.7816 1.0
N N10 4 0.2309 0.0886 0.2167 1.0
N N11 4 0.3712 0.5928 0.6249 1.0
]
|
[0.58,0.508,0.555,0.267,0.493,0.841,0.484,0.616,0.974,0.165,0.388,0.606,0.282,0.45,0.964,0.55,0.384,0.606,0.339,0.66,1.0,0.375,0.32,0.309,0.284,0.276,0.239,0.238,0.203,0.192,0.189,0.188,0.188,0.182,0.166,0.164,0.148,0.14,0.127,0.126]
|
COD
|
2012571
|
C12H8N2NiO4
|
data_[Ni4H32C48N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [11.6780]
_cell_length_b [11.6780]
_cell_length_c [8.6608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [NiH8C12(NO2)2]
_chemical_formula_sum '[Ni4 H32 C48 N8 O16]'
_cell_volume [1181.1225]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.2211 0.2211 0.5000 1.0
H H1 8 0.0185 0.4032 0.1211 1.0
H H2 8 0.0280 0.9376 0.6187 1.0
H H3 8 0.0837 0.3909 0.6675 1.0
H H4 8 0.0848 0.8449 0.0843 1.0
C C5 8 0.0077 0.2309 0.1439 1.0
C C6 8 0.0163 0.6623 0.5821 1.0
C C7 8 0.0441 0.8649 0.5806 1.0
C C8 8 0.0862 0.2208 0.2831 1.0
C C9 8 0.0938 0.6552 0.4600 1.0
C C10 8 0.1210 0.8507 0.4586 1.0
N N11 8 0.1474 0.7475 0.4011 1.0
O O12 8 0.1041 0.3091 0.3643 1.0
O O13 8 0.1257 0.1316 0.6841 1.0
]
|
[0.22,0.22,0.327,0.327,0.168,0.381,0.437,0.444,0.444,0.591,0.539,0.448,0.719,0.119,0.503,0.52,0.52,0.634,0.361,0.584,1.0,0.979,0.669,0.641,0.539,0.355,0.31,0.307,0.299,0.28,0.271,0.226,0.225,0.209,0.186,0.183,0.182,0.181,0.18,0.179]
|
COD
|
2015272
|
C7H6O4Sr
|
data_[Sr4H24C28O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0993]
_cell_length_b [22.8080]
_cell_length_c [7.1186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6354]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrH6C7O4]
_chemical_formula_sum '[Sr4 H24 C28 O16]'
_cell_volume [764.1504]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4125 0.0236 0.2017 1.0
H H1 4 0.0162 0.2365 0.4483 1.0
H H2 4 0.0450 0.6041 0.3810 1.0
H H3 4 0.1180 0.1349 0.2660 1.0
H H4 4 0.2019 0.6494 0.0323 1.0
H H5 4 0.2673 0.6814 0.6050 1.0
H H6 4 0.4868 0.2478 0.1680 1.0
C C7 4 0.0126 0.6553 0.9476 1.0
C C8 4 0.0218 0.5554 0.8132 1.0
C C9 4 0.1157 0.2078 0.5413 1.0
C C10 4 0.1338 0.1103 0.6878 1.0
C C11 4 0.3980 0.2170 0.6726 1.0
C C12 4 0.4227 0.1193 0.8220 1.0
C C13 4 0.4545 0.6741 0.6914 1.0
O O14 4 0.0910 0.0152 0.8188 1.0
O O15 4 0.1223 0.1141 0.1729 1.0
O O16 4 0.2744 0.5487 0.9455 1.0
O O17 4 0.4201 0.5796 0.5468 1.0
]
|
[0.904,0.21,0.413,0.525,0.733,0.91,0.086,0.198,0.227,0.416,0.604,0.314,0.74,0.76,0.572,0.426,0.264,0.243,0.894,0.426,1.0,0.998,0.99,0.974,0.967,0.962,0.952,0.949,0.877,0.802,0.75,0.707,0.667,0.634,0.631,0.579,0.562,0.557,0.532,0.493]
|
COD
|
2019920
|
CrMo6Na9O24
|
data_[Na54Cr6Mo36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.7070]
_cell_length_b [14.7070]
_cell_length_c [19.1750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Na9Cr(MoO4)6]
_chemical_formula_sum '[Na54 Cr6 Mo36 O144]'
_cell_volume [3591.8169]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 36 0.0039 0.2284 0.9496 1.0
Na Na1 18 0.0000 0.2244 0.7500 1.0
Cr Cr2 6 0.0000 0.0000 0.2500 1.0
Mo Mo3 36 0.0061 0.1925 0.3573 1.0
O O4 36 0.0170 0.3944 0.9897 1.0
O O5 36 0.0538 0.8452 0.9415 1.0
O O6 36 0.0604 0.1284 0.3068 1.0
O O7 36 0.0834 0.5376 0.3075 1.0
]
|
[0.56,0.487,0.428,0.574,0.574,0.921,0.894,0.513,0.98,0.818,0.691,0.355,0.4,0.963,0.513,0.4,0.887,0.947,0.636,0.204,1.0,0.585,0.496,0.476,0.474,0.462,0.382,0.353,0.344,0.327,0.31,0.302,0.277,0.276,0.266,0.251,0.24,0.236,0.183,0.165]
|
COD
|
2243406
|
C14H14MnN4O4
|
data_[Mn2H28C28N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.5171]
_cell_length_b [4.4212]
_cell_length_c [15.6931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH14C14(NO)4]
_chemical_formula_sum '[Mn2 H28 C28 N8 O8]'
_cell_volume [688.3226]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.5000 1.0
H H1 4 0.0844 0.2412 0.7720 1.0
H H2 4 0.1235 0.1130 0.1415 1.0
H H3 4 0.2314 0.2380 0.1354 1.0
H H4 4 0.3310 0.6900 0.1500 1.0
H H5 4 0.3473 0.6517 0.9759 1.0
H H6 4 0.4491 0.6940 0.7331 1.0
H H7 4 0.4532 0.5923 0.8843 1.0
C C8 4 0.1332 0.5122 0.4392 1.0
C C9 4 0.1582 0.1055 0.7940 1.0
C C10 4 0.2047 0.5488 0.3828 1.0
C C11 4 0.2177 0.0642 0.7374 1.0
C C12 4 0.3145 0.7419 0.4153 1.0
C C13 4 0.3274 0.6335 0.2694 1.0
C C14 4 0.3765 0.7198 0.8601 1.0
N N15 4 0.1662 0.2169 0.6446 1.0
N N16 4 0.3902 0.6663 0.2125 1.0
O O17 4 0.0478 0.1975 0.9141 1.0
O O18 4 0.1585 0.6998 0.5084 1.0
]
|
[0.314,0.568,0.494,0.235,0.24,0.472,0.453,0.604,0.79,0.472,0.604,0.399,0.434,0.731,0.573,0.778,0.603,0.293,0.399,0.547,1.0,0.531,0.502,0.462,0.386,0.333,0.327,0.313,0.27,0.267,0.261,0.256,0.254,0.22,0.2,0.192,0.192,0.19,0.188,0.184]
|
COD
|
2236343
|
C8H10CoN4O6
|
data_[Co4H40C32N16O24]
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 [Pccn]
_cell_length_a [7.1216]
_cell_length_b [11.7800]
_cell_length_c [13.5360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [CoH10C8(N2O3)2]
_chemical_formula_sum '[Co4 H40 C32 N16 O24]'
_cell_volume [1135.5682]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2500 0.7500 0.3681 1.0
H H1 8 0.0072 0.1050 0.6833 1.0
H H2 8 0.0982 0.7150 0.6131 1.0
H H3 8 0.1636 0.5519 0.8038 1.0
H H4 8 0.1738 0.0569 0.5155 1.0
H H5 8 0.1882 0.1166 0.8599 1.0
C C6 8 0.0209 0.6841 0.5647 1.0
C C7 8 0.0934 0.1342 0.0755 1.0
C C8 8 0.0961 0.1298 0.1849 1.0
C C9 8 0.2150 0.0966 0.0054 1.0
N N10 8 0.0551 0.6886 0.4691 1.0
N N11 8 0.1403 0.1291 0.9172 1.0
O O12 8 0.0425 0.6719 0.2712 1.0
O O13 8 0.1027 0.5975 0.8426 1.0
O O14 8 0.2372 0.0849 0.2268 1.0
]
|
[0.288,0.168,0.591,0.167,0.442,0.526,0.201,0.337,0.297,0.466,0.495,0.542,0.304,0.335,0.938,0.406,0.515,0.593,0.734,0.262,1.0,0.602,0.492,0.479,0.414,0.364,0.362,0.343,0.316,0.278,0.262,0.252,0.247,0.247,0.233,0.217,0.204,0.2,0.199,0.199]
|
COD
|
2006467
|
NaO5PTi
|
data_[K0.064Na7.936Ti8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.5550]
_cell_length_b [6.2580]
_cell_length_c [10.5540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [K0.064Na7.936Ti8P8O40]
_chemical_formula_sum '[K0.064 Na7.936 Ti8 P8 O40]'
_cell_volume [829.2192]
_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
[
K K0 4 0.1180 0.3060 0.8240 0.016
Na Na1 4 0.0999 0.7527 0.0760 1.0
Na Na2 4 0.1560 0.2984 0.7776 0.984
Ti Ti3 4 0.1272 0.0205 0.5000 1.0
Ti Ti4 4 0.2286 0.2888 0.2370 1.0
P P5 4 0.0189 0.8405 0.7690 1.0
P P6 4 0.1836 0.5242 0.5064 1.0
O O7 4 0.0065 0.9322 0.9044 1.0
O O8 4 0.0274 0.0242 0.6747 1.0
O O9 4 0.0753 0.3081 0.2362 1.0
O O10 4 0.1085 0.7144 0.4975 1.0
O O11 4 0.1174 0.3297 0.5447 1.0
O O12 4 0.1198 0.7020 0.7699 1.0
O O13 4 0.2091 0.0462 0.3715 1.0
O O14 4 0.2298 0.0546 0.1090 1.0
O O15 4 0.2416 0.4929 0.3802 1.0
O O16 4 0.2444 0.9934 0.6277 1.0
]
|
[0.244,0.316,0.653,0.398,0.377,0.678,0.518,0.659,0.742,0.254,0.327,0.122,0.369,0.771,0.41,0.369,0.669,0.378,0.983,0.74,1.0,0.985,0.922,0.903,0.902,0.891,0.871,0.853,0.821,0.775,0.752,0.736,0.71,0.699,0.648,0.607,0.592,0.569,0.551,0.521]
|
COD
|
2021822
|
Cl2H12MgO6
|
data_[Mg1Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7639]
_cell_length_b [5.9218]
_cell_length_c [5.9806]
_cell_angle_alpha [84.6800]
_cell_angle_beta [86.7200]
_cell_angle_gamma [70.9900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg(ClO3)2]
_chemical_formula_sum '[Mg1 Cl2 O6]'
_cell_volume [192.0902]
_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
Cl Cl1 2 0.3175 0.3168 0.3939 1.0
O O2 2 0.1784 0.8628 0.2884 1.0
O O3 2 0.1914 0.6892 0.8441 1.0
O O4 2 0.2688 0.1537 0.8971 1.0
]
|
[0.557,0.708,0.812,0.814,0.476,0.593,0.555,0.65,0.606,0.628,0.254,0.783,0.835,0.366,0.994,0.865,0.407,0.44,0.544,0.721,1.0,0.74,0.703,0.666,0.581,0.538,0.535,0.526,0.419,0.414,0.413,0.385,0.366,0.36,0.359,0.347,0.345,0.333,0.331,0.31]
|
COD
|
2104364
|
C8H9NO2
|
data_[H36C32N4O8]
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 [7.0915]
_cell_length_b [9.2149]
_cell_length_c [12.7424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5908]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8NO2]
_chemical_formula_sum '[H36 C32 N4 O8]'
_cell_volume [750.9971]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0522 0.5857 0.3877 1.0
H H1 4 0.0882 0.2061 0.1916 1.0
H H2 4 0.1452 0.5753 0.0034 1.0
H H3 4 0.1955 0.0847 0.1547 1.0
H H4 4 0.2643 0.7363 0.1664 1.0
H H5 4 0.2875 0.1090 0.9320 1.0
H H6 4 0.3046 0.0418 0.7571 1.0
H H7 4 0.3859 0.5417 0.8127 1.0
H H8 4 0.4143 0.2325 0.5948 1.0
C C9 4 0.0835 0.1012 0.1762 1.0
C C10 4 0.1017 0.0142 0.2804 1.0
C C11 4 0.2567 0.6428 0.0149 1.0
C C12 4 0.3294 0.7370 0.1098 1.0
C C13 4 0.3502 0.6427 0.9383 1.0
C C14 4 0.4078 0.1716 0.9455 1.0
C C15 4 0.4805 0.2349 0.5403 1.0
C C16 4 0.4958 0.6692 0.6296 1.0
N N17 4 0.2877 0.5513 0.8396 1.0
O O18 4 0.0447 0.5057 0.1914 1.0
O O19 4 0.4416 0.0768 0.7774 1.0
]
|
[0.298,0.275,0.264,0.174,0.417,0.418,0.57,0.204,0.407,0.906,0.154,0.54,0.448,0.303,0.473,0.631,0.277,0.368,0.484,0.619,1.0,0.802,0.645,0.594,0.526,0.516,0.479,0.475,0.472,0.459,0.458,0.456,0.451,0.42,0.417,0.411,0.371,0.365,0.365,0.35]
|
COD
|
4104003
|
C14H10N2O4
|
data_[H32C56N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3590]
_cell_length_b [11.2870]
_cell_length_c [9.0610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C7NO2]
_chemical_formula_sum '[H32 C56 N8 O16]'
_cell_volume [1194.1086]
_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 0.0485 0.1879 0.5689 1.0
H H1 8 0.0839 0.1602 0.1361 1.0
H H2 8 0.1987 0.2132 0.7949 1.0
H H3 8 0.2313 0.1243 0.3607 1.0
C C4 8 0.0481 0.4656 0.8199 1.0
C C5 8 0.0488 0.0101 0.5735 1.0
C C6 8 0.0509 0.4068 0.3207 1.0
C C7 8 0.0849 0.1222 0.6255 1.0
C C8 8 0.1058 0.0825 0.1655 1.0
C C9 8 0.1750 0.1366 0.7615 1.0
C C10 8 0.1942 0.0606 0.2998 1.0
N N11 8 0.2290 0.0477 0.8460 1.0
O O12 8 0.1089 0.3853 0.9074 1.0
O O13 8 0.1124 0.3310 0.4030 1.0
]
|
[0.488,0.243,0.295,0.387,0.496,0.23,0.469,0.387,0.708,0.384,0.771,0.496,0.482,0.639,0.55,0.243,0.439,0.715,0.244,0.498,1.0,0.297,0.147,0.136,0.112,0.109,0.082,0.078,0.066,0.056,0.049,0.041,0.037,0.034,0.03,0.029,0.028,0.028,0.027,0.027]
|
COD
|
2100604
|
C10H8
|
data_[H16C20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8196]
_cell_length_b [5.8726]
_cell_length_c [7.9948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C5]
_chemical_formula_sum '[H16 C20]'
_cell_volume [333.7438]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0336 0.1062 0.6715 1.0
H H1 4 0.2731 0.6962 0.0933 1.0
H H2 4 0.3333 0.2091 0.8629 1.0
H H3 4 0.4543 0.5597 0.8240 1.0
C C4 4 0.0353 0.6059 0.4877 1.0
C C5 4 0.0805 0.2461 0.6555 1.0
C C6 4 0.2234 0.6652 0.6080 1.0
C C7 4 0.2590 0.1931 0.2694 1.0
C C8 4 0.3319 0.5189 0.7457 1.0
]
|
[0.338,0.365,0.218,0.366,0.413,0.749,0.57,0.286,0.359,0.702,0.593,0.278,0.72,0.81,0.64,0.499,0.894,0.843,0.499,0.326,1.0,0.76,0.664,0.614,0.57,0.295,0.254,0.168,0.114,0.112,0.111,0.108,0.108,0.103,0.099,0.084,0.082,0.08,0.063,0.063]
|
COD
|
2107532
|
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 [3.9674]
_cell_length_b [3.9674]
_cell_length_c [3.9674]
_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 [62.4479]
_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
]
|
[0.74,0.631,0.842,0.939,0.891,0.792,0.792,0.987,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.899,0.702,0.662,0.487,0.428,0.382,0.284,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
1551865
|
C5H6N2O2
|
data_[H48C40N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.5720]
_cell_length_b [3.9052]
_cell_length_c [14.8110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C5(NO)2]
_chemical_formula_sum '[H48 C40 N16 O16]'
_cell_volume [1111.2230]
_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 0.0293 0.3040 0.0715 1.0
H H1 8 0.0354 0.1289 0.6975 1.0
H H2 8 0.0742 0.1864 0.2615 1.0
H H3 8 0.1100 0.1790 0.7783 1.0
H H4 8 0.1820 0.3330 0.9742 1.0
H H5 8 0.2066 0.1641 0.7240 1.0
C C6 8 0.0804 0.0227 0.7301 1.0
C C7 8 0.0975 0.3466 0.0076 1.0
C C8 8 0.1136 0.0595 0.1581 1.0
C C9 8 0.1791 0.0298 0.6684 1.0
C C10 8 0.2085 0.0710 0.0984 1.0
N N11 8 0.0737 0.2401 0.0784 1.0
N N12 8 0.1643 0.2545 0.0204 1.0
O O13 8 0.0610 0.4853 0.4375 1.0
O O14 8 0.2311 0.4892 0.8955 1.0
]
|
[0.354,0.318,0.74,0.538,0.559,0.142,0.4,0.628,0.859,0.273,0.81,0.205,0.854,0.874,0.412,0.29,0.941,0.58,0.305,0.964,1.0,0.222,0.2,0.193,0.172,0.17,0.17,0.164,0.08,0.073,0.058,0.057,0.055,0.046,0.043,0.033,0.03,0.028,0.027,0.027]
|
COD
|
2211935
|
C7H8N2OS
|
data_[H32C28S4N8O4]
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 [5.7070]
_cell_length_b [9.1700]
_cell_length_c [15.4530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7SN2O]
_chemical_formula_sum '[H32 C28 S4 N8 O4]'
_cell_volume [803.0493]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0169 0.0157 0.5905 1.0
H H1 4 0.0313 0.0885 0.1314 1.0
H H2 4 0.1192 0.7106 0.6813 1.0
H H3 4 0.1274 0.0546 0.2853 1.0
H H4 4 0.1716 0.0377 0.8709 1.0
H H5 4 0.3036 0.6792 0.5229 1.0
H H6 4 0.3222 0.5845 0.6836 1.0
H H7 4 0.4286 0.1877 0.3793 1.0
C C8 4 0.0214 0.0011 0.8436 1.0
C C9 4 0.0360 0.5225 0.7529 1.0
C C10 4 0.1358 0.1014 0.7009 1.0
C C11 4 0.1587 0.6082 0.6887 1.0
C C12 4 0.2711 0.1393 0.5601 1.0
C C13 4 0.4185 0.1907 0.4389 1.0
C C14 4 0.4287 0.7334 0.5064 1.0
S S15 4 0.4954 0.7499 0.4014 1.0
N N16 4 0.1229 0.0752 0.6135 1.0
N N17 4 0.2451 0.1170 0.4761 1.0
O O18 4 0.2811 0.1862 0.7367 1.0
]
|
[0.277,0.228,0.29,0.4,0.224,0.569,0.412,0.251,0.538,0.204,0.167,0.423,0.409,0.422,0.448,0.637,0.871,0.465,0.125,0.215,1.0,0.814,0.484,0.341,0.301,0.269,0.221,0.211,0.205,0.203,0.174,0.173,0.143,0.123,0.117,0.116,0.112,0.108,0.107,0.105]
|
COD
|
2016149
|
C7H4AgNO2S2
|
data_[Ag4H16C28S8N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.8718]
_cell_length_b [8.0615]
_cell_length_c [8.3059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgH4C7S2NO2]
_chemical_formula_sum '[Ag4 H16 C28 S8 N4 O8]'
_cell_volume [846.8986]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.4614 0.6500 0.9099 1.0
H H1 4 0.0138 0.1498 0.3325 1.0
H H2 4 0.0576 0.0710 0.8792 1.0
H H3 4 0.1197 0.5556 0.9675 1.0
H H4 4 0.2719 0.0097 0.6567 1.0
C C5 4 0.0745 0.1787 0.4066 1.0
C C6 4 0.0999 0.1548 0.9335 1.0
C C7 4 0.1382 0.0549 0.4884 1.0
C C8 4 0.1913 0.1197 0.0449 1.0
C C9 4 0.2296 0.0931 0.6016 1.0
C C10 4 0.2554 0.2417 0.1292 1.0
C C11 4 0.3438 0.1681 0.2479 1.0
S S12 4 0.2445 0.5739 0.6131 1.0
S S13 4 0.4383 0.2072 0.8570 1.0
N N14 4 0.3416 0.0047 0.2561 1.0
O O15 4 0.1713 0.6671 0.6871 1.0
O O16 4 0.2919 0.6559 0.4916 1.0
]
|
[0.403,0.462,0.574,0.797,0.491,0.403,0.369,0.37,0.327,0.291,0.856,0.39,0.952,0.526,0.656,0.198,0.599,0.291,0.268,0.447,1.0,0.517,0.298,0.282,0.258,0.251,0.245,0.233,0.207,0.207,0.206,0.203,0.202,0.197,0.189,0.186,0.184,0.177,0.171,0.148]
|
COD
|
2012094
|
C2AgKN2S2
|
data_[K8Ag8C16S16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
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 [Pbca]
_cell_length_a [6.6879]
_cell_length_b [17.9382]
_cell_length_c [10.7801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KAgC2(SN)2]
_chemical_formula_sum '[K8 Ag8 C16 S16 N16]'
_cell_volume [1293.2766]
_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 0.1496 0.2305 0.3737 1.0
Ag Ag1 8 0.1730 0.0022 0.8734 1.0
C C2 8 0.0243 0.1248 0.6521 1.0
C C3 8 0.1715 0.1318 0.1033 1.0
S S4 8 0.0171 0.6089 0.4905 1.0
S S5 8 0.0478 0.0323 0.6508 1.0
N N6 8 0.0103 0.1891 0.6486 1.0
N N7 8 0.1964 0.6493 0.1663 1.0
]
|
[0.369,0.73,0.644,0.61,0.296,0.191,0.775,0.355,0.971,0.869,0.205,0.49,0.473,0.332,0.567,0.621,0.332,0.81,0.708,0.479,1.0,0.88,0.759,0.447,0.408,0.391,0.361,0.332,0.324,0.252,0.236,0.234,0.227,0.227,0.218,0.215,0.211,0.191,0.177,0.176]
|
COD
|
2233154
|
C7H6ClNO2
|
data_[H12C14N2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8721]
_cell_length_b [5.8068]
_cell_length_c [17.3721]
_cell_angle_alpha [95.5630]
_cell_angle_beta [94.9180]
_cell_angle_gamma [104.6570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C7NClO2]
_chemical_formula_sum '[H12 C14 N2 Cl2 O4]'
_cell_volume [373.6384]
_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 0.0050 0.6920 0.9685 1.0
H H1 2 0.0171 0.0899 0.0765 1.0
H H2 2 0.0331 0.5003 0.2823 1.0
H H3 2 0.0435 0.7421 0.3971 1.0
H H4 2 0.3703 0.2710 0.0599 1.0
H H5 2 0.3875 0.9296 0.8007 1.0
C C6 2 0.1289 0.2550 0.0721 1.0
C C7 2 0.1498 0.6630 0.2877 1.0
C C8 2 0.1561 0.8050 0.3557 1.0
C C9 2 0.3182 0.7630 0.2273 1.0
C C10 2 0.3266 0.6273 0.1510 1.0
C C11 2 0.3350 0.0448 0.3608 1.0
C C12 2 0.4935 0.0035 0.2393 1.0
N N13 2 0.4961 0.8533 0.6953 1.0
Cl Cl14 2 0.3480 0.2348 0.4445 1.0
O O15 2 0.1351 0.3994 0.1450 1.0
O O16 2 0.4875 0.7116 0.1000 1.0
]
|
[0.304,0.265,0.231,0.466,0.628,0.496,0.356,0.533,0.278,0.32,0.3,0.506,0.265,0.179,0.393,0.361,0.51,0.536,0.308,0.358,1.0,0.32,0.237,0.161,0.141,0.136,0.132,0.109,0.104,0.092,0.087,0.085,0.08,0.078,0.075,0.075,0.064,0.059,0.058,0.057]
|
COD
|
4313215
|
BaFe2O5Y
|
data_[Ba1Y1Fe2O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9245]
_cell_length_b [3.9245]
_cell_length_c [7.5683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaYFe2O5]
_chemical_formula_sum '[Ba1 Y1 Fe2 O5]'
_cell_volume [116.5641]
_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
[
Ba Ba0 1 0.0000 0.0000 0.0000 1.0
Y Y1 1 0.0000 0.0000 0.5000 1.0
Fe Fe2 2 0.5000 0.5000 0.2641 1.0
O O3 4 0.0000 0.5000 0.3140 1.0
O O4 1 0.5000 0.5000 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
|
2227106
|
H16Na2O8P2S6Sr
|
data_[Na8Sr4P8H64S24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.9010]
_cell_length_b [9.3282]
_cell_length_c [14.1338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2SrP2H16(S3O4)2]
_chemical_formula_sum '[Na8 Sr4 P8 H64 S24 O32]'
_cell_volume [1781.7108]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1875 0.2500 1.0
Na Na1 4 0.2500 0.2500 0.0000 1.0
Sr Sr2 4 0.0000 0.2536 0.7500 1.0
P P3 8 0.2041 0.7635 0.0450 1.0
H H4 8 0.0390 0.0140 0.9070 1.0
H H5 8 0.0500 0.3050 0.9770 1.0
H H6 8 0.0550 0.0270 0.6270 1.0
H H7 8 0.0960 0.5860 0.4520 1.0
H H8 8 0.1270 0.5420 0.1970 1.0
H H9 8 0.1380 0.5000 0.7920 1.0
H H10 8 0.1980 0.0750 0.8300 1.0
H H11 8 0.2180 0.2170 0.7860 1.0
S S12 8 0.0729 0.3283 0.4560 1.0
S S13 8 0.1899 0.0240 0.5643 1.0
S S14 8 0.2185 0.1674 0.3157 1.0
O O15 8 0.0086 0.9687 0.1436 1.0
O O16 8 0.0876 0.3335 0.9466 1.0
O O17 8 0.0979 0.4700 0.7305 1.0
O O18 8 0.1870 0.1707 0.8244 1.0
]
|
[0.738,0.792,0.526,0.517,0.398,0.446,0.713,0.779,0.309,0.257,0.417,0.798,0.526,0.363,0.809,0.453,0.928,0.257,0.546,0.453,1.0,0.861,0.839,0.761,0.72,0.675,0.647,0.608,0.552,0.517,0.509,0.507,0.505,0.491,0.479,0.479,0.463,0.444,0.436,0.418]
|
COD
|
2201298
|
C4H4FeO6
|
data_[Fe24H96C96O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3n]
_cell_length_a [16.3606]
_cell_length_b [16.3606]
_cell_length_c [16.3606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [222]
_chemical_formula_structural [FeH4(C2O3)2]
_chemical_formula_sum '[Fe24 H96 C96 O144]'
_cell_volume [4379.2292]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 24 0.0000 0.2485 0.2485 1.0
H H1 48 0.1297 0.2200 0.3369 1.0
H H2 48 0.1318 0.1637 0.2700 1.0
C C3 48 0.0219 0.2504 0.5593 1.0
C C4 48 0.0227 0.0590 0.7659 1.0
O O5 48 0.0497 0.2526 0.6305 1.0
O O6 48 0.0513 0.1296 0.7622 1.0
O O7 48 0.1150 0.2103 0.2874 1.0
]
|
[0.847,0.859,0.939,0.996,0.385,0.764,0.812,0.428,0.568,0.95,0.939,0.677,0.638,0.715,0.824,0.677,0.824,0.624,0.582,0.523,1.0,0.849,0.558,0.521,0.463,0.461,0.416,0.397,0.337,0.311,0.303,0.29,0.287,0.287,0.282,0.258,0.24,0.237,0.225,0.224]
|
COD
|
4336185
|
Au10Mo4Zn89
|
data_[Zn356Mo16Au40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [18.6030]
_cell_length_b [18.6030]
_cell_length_c [18.6030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Zn89(Mo2Au5)2]
_chemical_formula_sum '[Zn356 Mo16 Au40]'
_cell_volume [6437.9701]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 48 0.0226 0.1895 0.6895 1.0
Zn Zn1 48 0.0274 0.1534 0.1534 1.0
Zn Zn2 48 0.0471 0.0471 0.6526 1.0
Zn Zn3 48 0.0834 0.0834 0.2703 1.0
Zn Zn4 48 0.1068 0.1068 0.7775 1.0
Zn Zn5 24 0.0000 0.0000 0.1838 1.0
Zn Zn6 24 0.1444 0.2500 0.7500 1.0
Zn Zn7 16 0.0525 0.0525 0.0525 1.0
Zn Zn8 16 0.0857 0.0857 0.4143 1.0
Zn Zn9 16 0.1729 0.1729 0.1729 1.0
Zn Zn10 16 0.1799 0.1799 0.3201 1.0
Zn Zn11 4 0.0000 0.0000 0.5000 1.0
Mo Mo12 16 0.1486 0.1486 0.6486 1.0
Au Au13 24 0.0810 0.2500 0.2500 1.0
Au Au14 16 0.0863 0.0863 0.9137 1.0
]
|
[0.662,0.467,0.662,0.851,0.778,0.992,0.84,0.541,0.629,0.748,0.566,0.621,0.893,0.84,0.785,0.74,0.893,0.84,0.652,0.911,1.0,0.386,0.303,0.291,0.277,0.196,0.129,0.116,0.082,0.078,0.067,0.067,0.062,0.061,0.056,0.05,0.046,0.044,0.039,0.038]
|
COD
|
2210627
|
C12H8CuN4S2
|
data_[Cu4H32C48S8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [10.8790]
_cell_length_b [5.7070]
_cell_length_c [22.3360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [CuH8C12(SN2)2]
_chemical_formula_sum '[Cu4 H32 C48 S8 N16]'
_cell_volume [1386.7630]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.5000 0.4091 1.0
H H1 8 0.0762 0.3883 0.2002 0.5
H H2 8 0.0805 0.3921 0.3030 0.5
H H3 8 0.1575 0.1966 0.1125 1.0
H H4 8 0.1600 0.2055 0.0106 1.0
H H5 8 0.2321 0.1495 0.7079 0.5
H H6 8 0.2326 0.1649 0.8105 0.5
C C7 8 0.0942 0.0512 0.4053 1.0
C C8 8 0.1467 0.4338 0.2207 0.5
C C9 8 0.1512 0.4370 0.2827 0.5
C C10 8 0.1953 0.3206 0.0927 1.0
C C11 8 0.1972 0.3272 0.0315 1.0
C C12 8 0.2395 0.2940 0.7268 0.5
C C13 8 0.2398 0.3029 0.7886 0.5
C C14 4 0.2500 0.5000 0.1252 1.0
C C15 4 0.2500 0.5000 0.1913 1.0
S S16 8 0.0202 0.1964 0.9009 1.0
N N17 8 0.1458 0.2250 0.4091 1.0
N N18 4 0.2500 0.5000 0.0004 1.0
N N19 4 0.2500 0.5000 0.3164 1.0
]
|
[0.36,0.448,0.265,0.348,0.09,0.726,0.176,0.394,0.557,0.273,0.397,0.733,0.585,0.744,0.788,0.194,0.366,0.587,0.547,0.434,1.0,0.807,0.717,0.559,0.553,0.44,0.317,0.281,0.253,0.233,0.221,0.204,0.178,0.176,0.158,0.153,0.152,0.143,0.129,0.122]
|
COD
|
2210951
|
C10H8O2
|
data_[H16C20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4758]
_cell_length_b [10.0430]
_cell_length_c [10.0570]
_cell_angle_alpha [66.9800]
_cell_angle_beta [80.2180]
_cell_angle_gamma [87.6320]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C5O]
_chemical_formula_sum '[H16 C20 O4]'
_cell_volume [409.8616]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0370 0.2824 0.5855 1.0
H H1 2 0.1067 0.7675 0.0591 1.0
H H2 2 0.1346 0.1858 0.0457 1.0
H H3 2 0.1433 0.1181 0.2765 1.0
H H4 2 0.2398 0.1128 0.4961 1.0
H H5 2 0.2497 0.5376 0.5497 1.0
H H6 2 0.4730 0.1390 0.7670 1.0
H H7 2 0.4758 0.4880 0.8843 1.0
C C8 2 0.0004 0.2864 0.4957 1.0
C C9 2 0.0630 0.1879 0.3108 1.0
C C10 2 0.0804 0.8009 0.9575 1.0
C C11 2 0.1139 0.7045 0.7705 1.0
C C12 2 0.1195 0.1847 0.4424 1.0
C C13 2 0.1718 0.6070 0.5850 1.0
C C14 2 0.2338 0.5995 0.7186 1.0
C C15 2 0.2414 0.9400 0.8747 1.0
C C16 2 0.3692 0.0517 0.8132 1.0
C C17 2 0.4233 0.4851 0.7999 1.0
O O18 2 0.1836 0.6921 0.9022 1.0
O O19 2 0.4833 0.6132 0.2350 1.0
]
|
[0.315,0.304,0.285,0.265,0.179,0.267,0.47,0.251,0.431,0.626,0.429,0.56,0.359,0.237,0.29,0.565,0.326,0.224,0.531,0.516,1.0,0.694,0.646,0.492,0.352,0.315,0.313,0.265,0.259,0.249,0.24,0.236,0.232,0.201,0.185,0.173,0.16,0.146,0.144,0.141]
|
COD
|
2236156
|
C5H8ClNO3
|
data_[H32C20N4Cl4O12]
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_12_12_1]
_cell_length_a [5.5170]
_cell_length_b [11.6220]
_cell_length_c [11.9640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C5NClO3]
_chemical_formula_sum '[H32 C20 N4 Cl4 O12]'
_cell_volume [767.1146]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0231 0.6506 0.4519 1.0
H H1 4 0.0455 0.3396 0.4651 1.0
H H2 4 0.0468 0.7282 0.1785 1.0
H H3 4 0.0776 0.3182 0.2423 1.0
H H4 4 0.0843 0.9167 0.7115 1.0
H H5 4 0.1573 0.4874 0.5571 1.0
H H6 4 0.1990 0.6914 0.5469 1.0
H H7 4 0.2074 0.3181 0.9235 1.0
C C8 4 0.0972 0.2749 0.3111 1.0
C C9 4 0.1829 0.8031 0.8009 1.0
C C10 4 0.1872 0.6485 0.4785 1.0
C C11 4 0.2365 0.4789 0.0001 1.0
C C12 4 0.2455 0.5514 0.8954 1.0
N N13 4 0.1201 0.3539 0.4035 1.0
Cl Cl14 4 0.0710 0.9789 0.4500 1.0
O O15 4 0.0166 0.8055 0.8655 1.0
O O16 4 0.1419 0.5247 0.8085 1.0
O O17 4 0.2012 0.8691 0.7122 1.0
]
|
[0.323,0.323,0.243,0.262,0.214,0.214,0.237,0.422,0.521,0.352,0.352,0.454,0.454,0.343,0.37,0.247,0.456,0.355,0.355,0.306,1.0,0.987,0.81,0.795,0.717,0.703,0.696,0.637,0.637,0.513,0.487,0.47,0.469,0.463,0.435,0.412,0.399,0.378,0.365,0.346]
|
COD
|
4320508
|
NiO
|
data_[Ni4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.1999]
_cell_length_b [4.1999]
_cell_length_c [4.1999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NiO]
_chemical_formula_sum '[Ni4 O4]'
_cell_volume [74.0806]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.0000 0.0000 1.0
O O1 4 0.0000 0.0000 0.5000 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2010923
|
C12H14Br4N2Si
|
data_[Si2H28C24Br8N4]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [7.3298]
_cell_length_b [8.2819]
_cell_length_c [13.4126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [SiH14C12(Br2N)2]
_chemical_formula_sum '[Si2 H28 C24 Br8 N4]'
_cell_volume [814.2075]
_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
[
Si Si0 2 0.0000 0.0000 0.5000 1.0
H H1 8 0.1025 0.4225 0.9185 0.5
H H2 8 0.1071 0.4776 0.1241 0.5
H H3 4 0.0000 0.0335 0.2783 1.0
H H4 4 0.0000 0.1307 0.8608 1.0
H H5 4 0.0000 0.3504 0.5437 1.0
H H6 4 0.0000 0.3881 0.9369 0.5
H H7 4 0.0000 0.4332 0.1402 0.5
H H8 4 0.0000 0.4785 0.3200 1.0
C C9 4 0.0000 0.0803 0.7130 1.0
C C10 4 0.0000 0.1782 0.7964 1.0
C C11 4 0.0000 0.3052 0.6088 1.0
C C12 4 0.0000 0.3460 0.7870 1.0
C C13 4 0.0000 0.4080 0.6901 1.0
C C14 4 0.0000 0.4520 0.8766 1.0
Br Br15 8 0.2326 0.1618 0.4262 1.0
N N16 4 0.0000 0.1415 0.6189 1.0
]
|
[0.552,0.36,0.251,0.326,0.454,0.371,0.448,0.529,0.427,0.754,0.585,0.308,0.305,0.661,0.485,0.674,0.538,0.39,0.724,0.445,1.0,0.792,0.716,0.711,0.634,0.486,0.477,0.474,0.473,0.467,0.46,0.42,0.382,0.362,0.333,0.322,0.314,0.296,0.292,0.288]
|
COD
|
2242245
|
CrO7Pb2Te
|
data_[Cr4Te4Pb8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4736]
_cell_length_b [10.8091]
_cell_length_c [9.6812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrTePb2O7]
_chemical_formula_sum '[Cr4 Te4 Pb8 O28]'
_cell_volume [708.9462]
_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
[
Cr Cr0 4 0.0178 0.6116 0.7880 1.0
Te Te1 4 0.3008 0.6330 0.1870 1.0
Pb Pb2 4 0.2878 0.5438 0.5645 1.0
Pb Pb3 4 0.3746 0.1625 0.5080 1.0
O O4 4 0.0690 0.1714 0.8836 1.0
O O5 4 0.0819 0.0325 0.2738 1.0
O O6 4 0.1462 0.1054 0.6419 1.0
O O7 4 0.2129 0.6927 0.9047 1.0
O O8 4 0.4382 0.5911 0.3965 1.0
O O9 4 0.4493 0.7197 0.7080 1.0
O O10 4 0.4777 0.5323 0.1438 1.0
]
|
[0.309,0.352,0.516,0.556,0.659,0.367,0.359,0.812,0.522,0.306,0.558,0.284,0.285,0.342,0.587,0.541,0.415,0.683,0.478,0.615,1.0,0.787,0.741,0.73,0.61,0.584,0.579,0.549,0.549,0.528,0.519,0.492,0.472,0.465,0.454,0.442,0.422,0.407,0.387,0.374]
|
COD
|
2015523
|
C2H7LiO6P2
|
data_[Li4P8H28C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.1716]
_cell_length_b [8.4880]
_cell_length_c [5.3893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiP2H7(CO3)2]
_chemical_formula_sum '[Li4 P8 H28 C8 O24]'
_cell_volume [704.2048]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0131 0.2500 1.0
P P1 8 0.1200 0.2564 0.0603 1.0
H H2 8 0.1788 0.2669 0.4443 1.0
H H3 8 0.1988 0.1403 0.8221 1.0
H H4 8 0.2419 0.1054 0.1188 1.0
H H5 4 0.0000 0.3894 0.7500 1.0
C C6 8 0.2158 0.1875 0.9942 1.0
O O7 8 0.0606 0.1201 0.0478 1.0
O O8 8 0.0787 0.3892 0.8679 1.0
O O9 8 0.1522 0.3327 0.3384 1.0
]
|
[0.578,0.334,0.266,0.82,0.567,0.257,0.924,0.944,0.59,0.771,0.553,0.255,0.342,0.57,0.456,0.562,0.794,0.956,0.813,0.796,1.0,0.933,0.903,0.642,0.503,0.491,0.455,0.362,0.361,0.353,0.352,0.282,0.267,0.262,0.253,0.253,0.212,0.184,0.181,0.161]
|
COD
|
2011336
|
C4H16CuI6N4
|
data_[Cu4H64C16I24N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.4900]
_cell_length_b [13.4000]
_cell_length_c [18.6390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [CuH16C4(I3N2)2]
_chemical_formula_sum '[Cu4 H64 C16 I24 N16]'
_cell_volume [1870.7219]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.0000 1.0
H H1 16 0.0610 0.1030 0.3426 1.0
H H2 16 0.1252 0.1370 0.0710 1.0
H H3 16 0.1320 0.0570 0.1900 1.0
H H4 16 0.2400 0.0524 0.0812 1.0
C C5 16 0.0392 0.0511 0.1484 1.0
I I6 16 0.0431 0.3399 0.1767 1.0
I I7 8 0.1489 0.3440 0.0000 1.0
N N8 16 0.1268 0.0721 0.0794 1.0
]
|
[0.279,0.559,0.559,0.506,0.661,0.366,0.285,0.643,0.856,0.572,0.264,0.572,0.509,0.562,0.564,0.692,0.413,0.455,0.303,0.421,1.0,0.833,0.587,0.425,0.395,0.344,0.25,0.174,0.161,0.156,0.135,0.125,0.12,0.12,0.118,0.118,0.115,0.106,0.102,0.099]
|
COD
|
2219974
|
C6H4F3N
|
data_[H16C24N4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [3.8545]
_cell_length_b [6.3220]
_cell_length_c [24.7920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H4C6NF3]
_chemical_formula_sum '[H16 C24 N4 F12]'
_cell_volume [604.1352]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0078 0.7876 0.6652 1.0
H H1 4 0.0632 0.4647 0.0109 1.0
H H2 4 0.0811 0.7868 0.2000 1.0
H H3 4 0.1054 0.1769 0.4798 1.0
C C4 4 0.0624 0.7034 0.1206 1.0
C C5 4 0.1172 0.6606 0.6538 1.0
C C6 4 0.1376 0.6805 0.1744 1.0
C C7 4 0.1384 0.5551 0.0817 1.0
C C8 4 0.1996 0.6243 0.6006 1.0
C C9 4 0.2017 0.5037 0.6892 1.0
N N10 4 0.0726 0.5886 0.0270 1.0
F F11 4 0.1028 0.3818 0.3959 1.0
F F12 4 0.1172 0.7746 0.5636 1.0
F F13 4 0.1217 0.5306 0.7425 1.0
]
|
[0.259,0.41,0.41,0.316,0.478,0.868,0.549,0.549,0.268,0.838,0.73,0.73,0.554,0.626,0.626,0.554,0.62,0.525,0.991,0.55,1.0,0.759,0.751,0.658,0.297,0.272,0.219,0.215,0.212,0.19,0.171,0.171,0.17,0.169,0.168,0.166,0.108,0.097,0.084,0.066]
|
COD
|
2017614
|
C4H20Cl4CoN2O4
|
data_[Co1H20C4N2Cl4O4]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2580]
_cell_length_b [6.6530]
_cell_length_c [8.3690]
_cell_angle_alpha [83.5700]
_cell_angle_beta [86.3700]
_cell_angle_gamma [86.1900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH20C4N2(ClO)4]
_chemical_formula_sum '[Co1 H20 C4 N2 Cl4 O4]'
_cell_volume [344.9328]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0460 0.4750 0.2216 1.0
H H2 2 0.0720 0.8090 0.7480 1.0
H H3 2 0.1640 0.4270 0.0627 1.0
H H4 2 0.2160 0.8030 0.2090 1.0
H H5 2 0.2270 0.3550 0.4780 1.0
H H6 2 0.2390 0.1440 0.4500 1.0
H H7 2 0.3590 0.8470 0.1010 1.0
H H8 2 0.4220 0.2120 0.2105 1.0
H H9 2 0.4260 0.2410 0.4750 1.0
H H10 2 0.4290 0.4360 0.2451 1.0
C C11 2 0.1332 0.3745 0.1737 1.0
C C12 2 0.3416 0.3208 0.2552 1.0
N N13 2 0.3043 0.2592 0.4314 1.0
Cl Cl14 2 0.2110 0.7525 0.4909 1.0
Cl Cl15 2 0.2782 0.1607 0.8221 1.0
O O16 2 0.0103 0.2000 0.1739 1.0
O O17 2 0.2358 0.8178 0.1165 1.0
]
|
[0.684,0.338,0.526,0.428,0.257,0.653,0.446,0.688,0.499,0.442,0.462,0.359,0.38,0.67,0.5,0.731,0.573,0.471,0.435,0.3,1.0,0.998,0.991,0.94,0.939,0.919,0.882,0.882,0.842,0.84,0.738,0.733,0.725,0.677,0.673,0.665,0.645,0.636,0.629,0.622]
|
COD
|
2108878
|
C6H9N3O2
|
data_[H18C12N6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1854]
_cell_length_b [7.3998]
_cell_length_c [9.4976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H9C6N3O2]
_chemical_formula_sum '[H18 C12 N6 O4]'
_cell_volume [360.7221]
_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 0.0086 0.5653 0.9439 1.0
H H1 2 0.0626 0.1423 0.2217 1.0
H H2 2 0.0673 0.6101 0.4149 1.0
H H3 2 0.1613 0.2618 0.0833 1.0
H H4 2 0.2206 0.7737 0.1861 1.0
H H5 2 0.3077 0.9379 0.7225 1.0
H H6 2 0.4032 0.2932 0.4506 1.0
H H7 2 0.4455 0.2979 0.7484 1.0
H H8 2 0.4651 0.6251 0.8071 1.0
C C9 2 0.0766 0.0343 0.5367 1.0
C C10 2 0.2992 0.9168 0.3841 1.0
C C11 2 0.3662 0.8682 0.2403 1.0
C C12 2 0.3832 0.0329 0.1433 1.0
C C13 2 0.4234 0.8713 0.5169 1.0
C C14 2 0.4501 0.9701 0.9978 1.0
N N15 2 0.0807 0.0192 0.3974 1.0
N N16 2 0.1315 0.1332 0.1239 1.0
N N17 2 0.2776 0.9469 0.6123 1.0
O O18 2 0.2637 0.9425 0.9024 1.0
O O19 2 0.3140 0.4452 0.0099 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
|
2200076
|
C12H16N2NiO8
|
data_[Ni1H16C12N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2862]
_cell_length_b [6.8598]
_cell_length_c [9.2394]
_cell_angle_alpha [96.5110]
_cell_angle_beta [104.9290]
_cell_angle_gamma [113.6920]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH16C12(NO4)2]
_chemical_formula_sum '[Ni1 H16 C12 N2 O8]'
_cell_volume [341.7702]
_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
[
Ni Ni0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0535 0.7192 0.6881 1.0
H H2 2 0.1690 0.2320 0.6090 1.0
H H3 2 0.2330 0.7160 0.4480 1.0
H H4 2 0.2911 0.2962 0.9258 1.0
H H5 2 0.3090 0.8291 0.9434 1.0
H H6 2 0.3570 0.1790 0.6210 1.0
H H7 2 0.4060 0.7990 0.6030 1.0
H H8 2 0.4713 0.5991 0.8161 1.0
C C9 2 0.0173 0.2869 0.2323 1.0
C C10 2 0.0356 0.7706 0.0377 1.0
C C11 2 0.1366 0.7789 0.9199 1.0
C C12 2 0.1921 0.8238 0.2052 1.0
C C13 2 0.2166 0.2947 0.0033 1.0
C C14 2 0.3569 0.3571 0.1574 1.0
N N15 2 0.2618 0.3588 0.2720 1.0
O O16 2 0.0777 0.7679 0.2987 1.0
O O17 2 0.2785 0.2365 0.5723 1.0
O O18 2 0.3201 0.6836 0.5417 1.0
O O19 2 0.4223 0.9149 0.2378 1.0
]
|
[0.293,0.444,0.179,0.6,0.317,0.463,0.37,0.558,0.326,0.312,0.566,0.758,0.522,0.602,0.756,0.41,0.369,0.308,0.573,0.533,1.0,0.843,0.65,0.61,0.568,0.354,0.341,0.313,0.306,0.303,0.299,0.288,0.286,0.281,0.251,0.246,0.241,0.237,0.232,0.229]
|
COD
|
2219518
|
C5H6N6S4
|
data_[H12C10S8N12]
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 [5.4570]
_cell_length_b [7.3160]
_cell_length_c [13.6230]
_cell_angle_alpha [81.7460]
_cell_angle_beta [88.8640]
_cell_angle_gamma [74.8580]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C5(S2N3)2]
_chemical_formula_sum '[H12 C10 S8 N12]'
_cell_volume [519.4669]
_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 0.0170 0.7468 0.5668 1.0
H H1 2 0.1787 0.1567 0.5195 1.0
H H2 2 0.2482 0.1837 0.9541 1.0
H H3 2 0.2912 0.7013 0.0037 1.0
H H4 2 0.4246 0.1472 0.8701 1.0
H H5 2 0.4740 0.6646 0.9216 1.0
C C6 2 0.0953 0.3057 0.8283 1.0
C C7 2 0.1340 0.0762 0.2677 1.0
C C8 2 0.1362 0.7931 0.8752 1.0
C C9 2 0.1626 0.2001 0.4487 1.0
C C10 2 0.1727 0.5096 0.3078 1.0
S S11 2 0.1390 0.3484 0.7010 1.0
S S12 2 0.1892 0.8172 0.7481 1.0
S S13 2 0.2746 0.9921 0.3853 1.0
S S14 2 0.3188 0.3924 0.4212 1.0
N N15 2 0.1021 0.1330 0.1026 1.0
N N16 2 0.1355 0.6086 0.1452 1.0
N N17 2 0.2564 0.0596 0.1857 1.0
N N18 2 0.2775 0.1997 0.8917 1.0
N N19 2 0.2853 0.5026 0.2234 1.0
N N20 2 0.3224 0.7099 0.9413 1.0
]
|
[0.296,0.282,0.236,0.378,0.56,0.353,0.565,0.379,0.334,0.596,0.585,0.603,0.61,0.416,0.672,0.828,0.347,0.292,0.566,0.586,1.0,0.729,0.603,0.567,0.446,0.415,0.402,0.401,0.383,0.376,0.349,0.347,0.33,0.319,0.278,0.275,0.269,0.242,0.227,0.223]
|
COD
|
2242212
|
CHO3Rb
|
data_[Rb2H2C2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9699]
_cell_length_b [5.8212]
_cell_length_c [7.8882]
_cell_angle_alpha [108.8785]
_cell_angle_beta [103.0899]
_cell_angle_gamma [90.6570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbHCO3]
_chemical_formula_sum '[Rb2 H2 C2 O6]'
_cell_volume [167.2940]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2954 0.6722 0.3244 1.0
H H1 2 0.4300 0.7970 0.9420 1.0
C C2 2 0.1380 0.8801 0.7680 1.0
O O3 2 0.0957 0.1996 0.3762 1.0
O O4 2 0.2655 0.1007 0.8434 1.0
O O5 2 0.2702 0.7184 0.8491 1.0
]
|
[0.331,0.402,0.637,0.273,0.635,0.754,0.363,0.827,0.637,0.76,0.829,0.586,0.812,0.619,0.817,0.408,0.866,0.34,0.825,0.717,1.0,0.993,0.759,0.711,0.709,0.667,0.664,0.607,0.553,0.553,0.54,0.527,0.506,0.487,0.483,0.468,0.455,0.454,0.449,0.428]
|
COD
|
2208732
|
S3U
|
data_[U2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3738]
_cell_length_b [3.9598]
_cell_length_c [9.0320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [US3]
_chemical_formula_sum '[U2 S6]'
_cell_volume [190.6535]
_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
[
U U0 2 0.2829 0.2500 0.1567 1.0
S S1 2 0.1344 0.7500 0.3416 1.0
S S2 2 0.2366 0.7500 0.9391 1.0
S S3 2 0.4794 0.2500 0.6668 1.0
]
|
[0.306,0.373,0.646,0.478,0.562,0.785,0.478,0.273,0.626,0.603,0.626,0.509,0.69,0.618,0.447,0.522,0.803,0.789,0.789,0.334,1.0,0.897,0.534,0.523,0.497,0.49,0.483,0.473,0.461,0.459,0.446,0.43,0.429,0.414,0.398,0.379,0.374,0.369,0.351,0.349]
|
COD
|
2226797
|
C10H8O4
|
data_[H32C40O16]
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 [Pna2_1]
_cell_length_a [7.0771]
_cell_length_b [17.3485]
_cell_length_c [6.9672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H4C5O2]
_chemical_formula_sum '[H32 C40 O16]'
_cell_volume [855.4124]
_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 0.0116 0.9744 0.7854 1.0
H H1 4 0.0394 0.7154 0.5437 1.0
H H2 4 0.0539 0.5848 0.5637 1.0
H H3 4 0.0901 0.8471 0.7037 1.0
H H4 4 0.1518 0.0389 0.8527 1.0
H H5 4 0.2120 0.4131 0.7820 1.0
H H6 4 0.2242 0.9714 0.7226 1.0
H H7 4 0.2382 0.2168 0.7636 1.0
C C8 4 0.0757 0.6924 0.6584 1.0
C C9 4 0.0824 0.6146 0.6709 1.0
C C10 4 0.1238 0.7398 0.8195 1.0
C C11 4 0.1242 0.8212 0.8153 1.0
C C12 4 0.1335 0.5770 0.8488 1.0
C C13 4 0.1391 0.9850 0.8244 1.0
C C14 4 0.1749 0.7028 0.9884 1.0
C C15 4 0.1752 0.8623 0.9770 1.0
C C16 4 0.2275 0.7429 0.1524 1.0
C C17 4 0.2276 0.8227 0.1463 1.0
O O18 4 0.1411 0.5081 0.8781 1.0
O O19 4 0.1777 0.6236 0.0023 1.0
O O20 4 0.1833 0.9408 0.9922 1.0
O O21 4 0.2202 0.3612 0.8064 1.0
]
|
[0.29,0.317,0.284,0.15,0.322,0.343,0.586,0.302,0.459,0.757,0.605,0.519,0.676,0.113,0.596,0.583,0.934,0.406,0.606,0.735,1.0,0.629,0.475,0.366,0.293,0.263,0.262,0.199,0.179,0.119,0.115,0.105,0.1,0.095,0.087,0.082,0.081,0.074,0.07,0.068]
|
COD
|
1560890
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7160]
_cell_length_b [8.9270]
_cell_length_c [12.9620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1008.5438]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2229 0.1901 0.5009 1.0
P P1 4 0.0055 0.5037 0.2023 1.0
P P2 4 0.1852 0.7450 0.9999 1.0
P P3 4 0.2574 0.5477 0.6652 1.0
P P4 4 0.2695 0.5507 0.3355 1.0
P P5 4 0.4956 0.0021 0.3277 1.0
O O6 4 0.0309 0.6872 0.4964 1.0
O O7 4 0.0869 0.1175 0.3522 1.0
O O8 4 0.0876 0.1170 0.6489 1.0
O O9 4 0.0967 0.5780 0.7124 1.0
O O10 4 0.1228 0.5946 0.2748 1.0
O O11 4 0.2103 0.5830 0.9998 1.0
O O12 4 0.2686 0.0959 0.8852 1.0
O O13 4 0.2763 0.0957 0.1113 1.0
O O14 4 0.2800 0.6901 0.5970 1.0
O O15 4 0.2912 0.6868 0.4095 1.0
O O16 4 0.3726 0.5816 0.7540 1.0
O O17 4 0.4021 0.5832 0.2589 1.0
O O18 4 0.4177 0.1170 0.6201 1.0
O O19 4 0.4201 0.1221 0.3859 1.0
]
|
[0.269,0.273,0.273,0.342,0.342,0.569,0.46,0.522,0.226,0.67,0.522,0.569,0.464,0.669,0.669,0.631,0.91,0.478,0.67,0.478,1.0,0.837,0.766,0.753,0.635,0.602,0.568,0.567,0.542,0.529,0.514,0.508,0.488,0.482,0.455,0.452,0.42,0.406,0.402,0.384]
|
COD
|
2214460
|
C4H7KO6
|
data_[K4H28C16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.5340]
_cell_length_b [10.4940]
_cell_length_c [7.5640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KH7(C2O3)2]
_chemical_formula_sum '[K4 H28 C16 O24]'
_cell_volume [718.2147]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0625 0.5000 1.0
H H1 4 0.0477 0.3151 0.1729 1.0
H H2 4 0.1570 0.4236 0.1921 1.0
H H3 4 0.1844 0.3079 0.7880 1.0
H H4 4 0.3143 0.0933 0.3621 1.0
H H5 4 0.3482 0.2717 0.2860 1.0
H H6 4 0.3621 0.0636 0.6381 1.0
H H7 4 0.3632 0.1450 0.7751 1.0
C C8 4 0.1503 0.3418 0.2466 1.0
C C9 4 0.1835 0.2304 0.9852 1.0
C C10 4 0.2049 0.3543 0.4753 1.0
C C11 4 0.2450 0.2435 0.2164 1.0
O O12 4 0.1024 0.1425 0.8851 1.0
O O13 4 0.1110 0.3267 0.5299 1.0
O O14 4 0.2244 0.3251 0.9108 1.0
O O15 4 0.2334 0.1285 0.3048 1.0
O O16 4 0.3346 0.3883 0.5947 1.0
O O17 4 0.3351 0.0749 0.7211 1.0
]
|
[0.329,0.61,0.678,0.379,0.428,0.579,0.817,0.603,0.269,0.789,0.289,0.506,0.594,0.794,0.41,0.543,0.549,0.678,0.441,0.644,1.0,0.783,0.758,0.742,0.709,0.696,0.68,0.679,0.659,0.65,0.574,0.52,0.503,0.449,0.436,0.42,0.41,0.403,0.4,0.395]
|
COD
|
1544767
|
C8H7NO4
|
data_[H28C32N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1364]
_cell_length_b [5.1034]
_cell_length_c [25.4580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8NO4]
_chemical_formula_sum '[H28 C32 N4 O16]'
_cell_volume [792.9793]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0090 0.2410 0.4973 1.0
H H1 4 0.0114 0.6511 0.3845 1.0
H H2 4 0.2142 0.5167 0.9299 1.0
H H3 4 0.3449 0.0418 0.6770 1.0
H H4 4 0.3497 0.6702 0.6154 1.0
H H5 4 0.4569 0.6218 0.2780 1.0
H H6 4 0.4827 0.1720 0.9287 1.0
C C7 4 0.1429 0.7132 0.3723 1.0
C C8 4 0.2174 0.6092 0.3277 1.0
C C9 4 0.2380 0.6189 0.0497 1.0
C C10 4 0.2634 0.5896 0.8989 1.0
C C11 4 0.4076 0.6965 0.3088 1.0
C C12 4 0.4160 0.7176 0.0896 1.0
C C13 4 0.4546 0.0029 0.3810 1.0
C C14 4 0.4753 0.1051 0.6643 1.0
N N15 4 0.0919 0.1028 0.7995 1.0
O O16 4 0.0830 0.6662 0.6847 1.0
O O17 4 0.1037 0.6978 0.5306 1.0
O O18 4 0.1665 0.2053 0.7617 1.0
O O19 4 0.2209 0.1112 0.5365 1.0
]
|
[0.248,0.306,0.358,0.304,0.56,0.598,0.37,0.459,0.266,0.258,0.37,0.285,0.854,0.299,0.446,0.735,0.435,0.387,0.252,0.325,1.0,0.542,0.364,0.311,0.292,0.257,0.252,0.211,0.208,0.203,0.193,0.176,0.161,0.152,0.147,0.142,0.141,0.138,0.119,0.118]
|
COD
|
2210774
|
PPbS4Tl
|
data_[Tl4P4Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0976]
_cell_length_b [6.5816]
_cell_length_c [8.8093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlPPbS4]
_chemical_formula_sum '[Tl4 P4 Pb4 S16]'
_cell_volume [701.4102]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1028 0.2500 0.1279 1.0
P P1 4 0.1556 0.7500 0.3748 1.0
Pb Pb2 4 0.1327 0.2500 0.6050 1.0
S S3 8 0.2446 0.0010 0.8644 1.0
S S4 4 0.0511 0.7500 0.1937 1.0
S S5 4 0.0691 0.7500 0.5748 1.0
]
|
[0.666,0.224,0.328,0.487,0.455,0.322,0.316,0.62,0.758,0.465,0.4,0.501,0.248,0.57,0.541,0.684,0.457,0.828,0.716,0.572,1.0,0.984,0.961,0.941,0.821,0.664,0.512,0.489,0.474,0.449,0.436,0.435,0.413,0.408,0.32,0.311,0.308,0.303,0.267,0.262]
|
COD
|
2226236
|
C5H12BrNO
|
data_[H24C10Br2N2O2]
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/m]
_cell_length_a [7.3282]
_cell_length_b [7.4170]
_cell_length_c [7.3928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H12C5BrNO]
_chemical_formula_sum '[H24 C10 Br2 N2 O2]'
_cell_volume [401.3701]
_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 0.1058 0.1449 0.7545 1.0
H H1 4 0.1864 0.0190 0.2604 1.0
H H2 4 0.2359 0.5765 0.4438 1.0
H H3 4 0.4478 0.5968 0.1377 1.0
H H4 4 0.4946 0.5116 0.6894 1.0
H H5 2 0.0534 0.2500 0.5766 1.0
H H6 2 0.1507 0.7500 0.1250 1.0
C C7 4 0.2434 0.5854 0.3149 1.0
C C8 4 0.4418 0.5939 0.2671 1.0
C C9 2 0.0464 0.2500 0.7052 1.0
Br Br10 2 0.1547 0.7500 0.8138 1.0
N N11 2 0.1476 0.7500 0.2465 1.0
O O12 2 0.4732 0.2500 0.6601 1.0
]
|
[0.266,0.409,0.268,0.299,0.335,0.194,0.299,0.331,0.302,0.564,0.228,0.4,0.308,0.493,0.504,0.336,0.398,0.564,0.548,0.428,1.0,0.695,0.636,0.58,0.549,0.544,0.531,0.492,0.483,0.445,0.42,0.402,0.401,0.386,0.383,0.381,0.375,0.336,0.321,0.32]
|
COD
|
2222192
|
C6H8KN5O2
|
data_[K4H32C24N20O8]
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
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 [12.3610]
_cell_length_b [12.2810]
_cell_length_c [7.3431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KH8C6N5O2]
_chemical_formula_sum '[K4 H32 C24 N20 O8]'
_cell_volume [991.0074]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 1.0
H H1 8 0.1346 0.3412 0.8579 1.0
H H2 8 0.1678 0.2959 0.3000 1.0
H H3 8 0.1742 0.1103 0.3050 1.0
H H4 8 0.2269 0.4115 0.9619 1.0
C C5 8 0.0980 0.2579 0.2797 1.0
C C6 8 0.1028 0.1461 0.2821 1.0
C C7 4 0.0000 0.0325 0.7500 1.0
C C8 4 0.0000 0.0876 0.2500 1.0
N N9 8 0.0597 0.1960 0.7896 1.0
N N10 8 0.1000 0.0930 0.8162 1.0
N N11 4 0.0000 0.3155 0.2500 1.0
O O12 8 0.1544 0.4103 0.8692 1.0
]
|
[0.453,0.303,0.678,0.241,0.254,0.376,0.982,0.362,0.654,0.486,0.343,0.792,0.657,0.764,0.582,0.931,0.819,0.491,0.482,0.485,1.0,0.986,0.667,0.526,0.464,0.406,0.336,0.299,0.284,0.273,0.224,0.219,0.175,0.156,0.155,0.149,0.148,0.142,0.139,0.137]
|
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