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
|
2237085
|
C2H5ClN2O4
|
data_[H40C16N16Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.9080]
_cell_length_b [10.3980]
_cell_length_c [11.1760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H5C2N2ClO4]
_chemical_formula_sum '[H40 C16 N16 Cl8 O32]'
_cell_volume [1151.3893]
_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 0.0049 0.6432 0.8853 1.0
H H1 8 0.0442 0.1486 0.0750 1.0
H H2 8 0.1282 0.1343 0.6900 1.0
H H3 8 0.1577 0.2274 0.0374 1.0
H H4 8 0.1657 0.1539 0.1478 1.0
C C5 8 0.0189 0.7311 0.7264 1.0
C C6 8 0.0552 0.1911 0.6667 1.0
N N7 8 0.0768 0.7419 0.1427 1.0
N N8 8 0.1113 0.1988 0.1001 1.0
Cl Cl9 8 0.2423 0.5530 0.3903 1.0
O O10 8 0.1053 0.5093 0.3965 1.0
O O11 8 0.1826 0.0002 0.4874 1.0
O O12 8 0.2000 0.0125 0.2791 1.0
O O13 8 0.2446 0.6916 0.3964 1.0
]
|
[0.383,0.349,0.276,0.202,0.278,0.356,0.199,0.729,0.327,0.618,0.652,0.744,0.29,0.403,0.583,0.232,0.368,0.907,0.674,0.911,1.0,0.893,0.799,0.553,0.529,0.517,0.38,0.289,0.284,0.195,0.184,0.165,0.164,0.14,0.122,0.118,0.116,0.114,0.112,0.109]
|
COD
|
2109085
|
C2H5I
|
data_[H20C8I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8396]
_cell_length_b [10.1442]
_cell_length_c [8.2392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C2I]
_chemical_formula_sum '[H20 C8 I4]'
_cell_volume [418.1991]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0538 0.5774 0.7945 1.0
H H1 4 0.0991 0.2081 0.2836 1.0
H H2 4 0.1059 0.2256 0.9578 1.0
H H3 4 0.1246 0.6762 0.1709 1.0
H H4 4 0.2863 0.6753 0.9215 1.0
C C5 4 0.0082 0.7436 0.1695 1.0
C C6 4 0.1721 0.6438 0.7929 1.0
I I7 4 0.4163 0.5555 0.6952 1.0
]
|
[0.349,0.194,0.198,0.644,0.376,0.312,0.584,0.542,0.278,0.402,0.198,0.297,0.767,0.458,0.442,0.52,0.558,0.28,0.678,0.325,1.0,0.95,0.864,0.813,0.775,0.772,0.764,0.707,0.692,0.673,0.63,0.626,0.605,0.604,0.59,0.59,0.569,0.518,0.505,0.463]
|
COD
|
2233181
|
C15H14N4O3
|
data_[H56C60N16O12]
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 [Aea2]
_cell_length_a [14.3101]
_cell_length_b [9.3620]
_cell_length_c [10.2697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [H14C15N4O3]
_chemical_formula_sum '[H56 C60 N16 O12]'
_cell_volume [1375.8436]
_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
[
H H0 8 0.0006 0.3860 0.2770 1.0
H H1 8 0.0646 0.1605 0.3018 1.0
H H2 8 0.0790 0.1910 0.9810 1.0
H H3 8 0.1380 0.4231 0.8230 1.0
H H4 8 0.1698 0.3831 0.3710 1.0
H H5 8 0.2009 0.2153 0.7324 1.0
H H6 8 0.2165 0.1964 0.5062 1.0
C C7 8 0.0768 0.1575 0.2109 1.0
C C8 8 0.1157 0.0292 0.1518 1.0
C C9 8 0.1248 0.0153 0.0158 1.0
C C10 8 0.1443 0.4155 0.7312 1.0
C C11 8 0.1629 0.3916 0.4627 1.0
C C12 8 0.1817 0.2917 0.6776 1.0
C C13 8 0.1909 0.2807 0.5432 1.0
C C14 4 0.0000 0.0000 0.6191 1.0
N N15 8 0.0244 0.3862 0.1967 1.0
N N16 8 0.0592 0.2665 0.1389 1.0
O O17 8 0.0966 0.1211 0.9331 1.0
O O18 4 0.0000 0.0000 0.5007 1.0
]
|
[0.626,0.477,0.606,0.788,0.286,0.588,0.659,0.851,0.824,0.549,0.318,0.977,0.977,0.742,0.427,0.318,0.596,0.401,0.419,0.93,1.0,0.987,0.45,0.346,0.31,0.256,0.253,0.213,0.19,0.141,0.14,0.138,0.133,0.127,0.112,0.109,0.109,0.108,0.106,0.095]
|
COD
|
2231889
|
C8H8ClNO2
|
data_[H32C32N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1260]
_cell_length_b [9.8330]
_cell_length_c [8.0076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8NClO2]
_chemical_formula_sum '[H32 C32 N4 Cl4 O8]'
_cell_volume [864.4331]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0457 0.5580 0.2696 1.0
H H1 4 0.0958 0.2479 0.4834 1.0
H H2 4 0.2151 0.6659 0.0196 1.0
H H3 4 0.2396 0.6080 0.3921 1.0
H H4 4 0.2706 0.1979 0.6710 1.0
H H5 4 0.2817 0.6212 0.8703 1.0
H H6 4 0.2841 0.5264 0.0282 1.0
H H7 4 0.4122 0.5577 0.5805 1.0
C C8 4 0.0498 0.6012 0.7656 1.0
C C9 4 0.1489 0.0656 0.9179 1.0
C C10 4 0.1591 0.1894 0.0022 1.0
C C11 4 0.2359 0.5899 0.9546 1.0
C C12 4 0.2452 0.5250 0.4486 1.0
C C13 4 0.2640 0.2191 0.1145 1.0
C C14 4 0.3487 0.0048 0.0605 1.0
C C15 4 0.3578 0.1283 0.1432 1.0
N N16 4 0.0467 0.0255 0.8018 1.0
Cl Cl17 4 0.4881 0.1672 0.2857 1.0
O O18 4 0.0678 0.7195 0.7364 1.0
O O19 4 0.1266 0.5244 0.8735 1.0
]
|
[0.284,0.246,0.301,0.285,0.332,0.46,0.533,0.573,0.416,0.349,0.648,0.426,0.528,0.39,0.709,0.478,0.478,0.388,0.27,0.583,1.0,0.473,0.215,0.154,0.06,0.058,0.055,0.055,0.053,0.049,0.046,0.046,0.046,0.045,0.044,0.044,0.043,0.043,0.039,0.039]
|
COD
|
2205529
|
C18H18O8
|
data_[H72C72O32]
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 [Aea2]
_cell_length_a [9.8562]
_cell_length_b [13.4978]
_cell_length_c [11.8371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [H9C9O4]
_chemical_formula_sum '[H72 C72 O32]'
_cell_volume [1574.7725]
_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 0.0216 0.3069 0.3714 1.0
H H1 8 0.0665 0.4078 0.6319 1.0
H H2 8 0.1195 0.4870 0.0335 1.0
H H3 8 0.1263 0.0261 0.7399 1.0
H H4 8 0.1433 0.4805 0.4593 1.0
H H5 8 0.1489 0.1797 0.6407 1.0
H H6 8 0.1606 0.4567 0.7921 1.0
H H7 8 0.1980 0.4003 0.0970 1.0
H H8 8 0.2290 0.1303 0.4745 1.0
C C9 8 0.0727 0.4803 0.6314 1.0
C C10 8 0.0843 0.1873 0.9925 1.0
C C11 8 0.1567 0.0102 0.2363 1.0
C C12 8 0.1683 0.0088 0.0326 1.0
C C13 8 0.1772 0.1792 0.2393 1.0
C C14 8 0.1965 0.4708 0.0811 1.0
C C15 8 0.1990 0.1216 0.0307 1.0
C C16 8 0.2026 0.0337 0.6876 1.0
C C17 8 0.2321 0.1405 0.6479 1.0
O O18 8 0.0354 0.2544 0.0432 1.0
O O19 8 0.0439 0.1596 0.8905 1.0
O O20 8 0.1098 0.1033 0.2866 1.0
O O21 8 0.1647 0.2620 0.2746 1.0
]
|
[0.261,0.405,0.2,0.3,0.402,0.3,0.28,0.335,0.45,0.86,0.393,0.574,0.974,0.194,0.618,0.581,0.48,0.476,0.496,0.69,1.0,0.668,0.635,0.625,0.504,0.499,0.437,0.387,0.345,0.341,0.324,0.309,0.303,0.299,0.279,0.278,0.267,0.264,0.261,0.256]
|
COD
|
2108913
|
C4H7N5O3
|
data_[H28C16N20O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0897]
_cell_length_b [10.2130]
_cell_length_c [13.7890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C4N5O3]
_chemical_formula_sum '[H28 C16 N20 O12]'
_cell_volume [708.2147]
_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
[
H H0 4 0.0468 0.1754 0.4929 1.0
H H1 4 0.1842 0.0614 0.0559 1.0
H H2 4 0.2106 0.0778 0.7920 1.0
H H3 4 0.2243 0.5673 0.3029 1.0
H H4 4 0.3427 0.2162 0.3333 1.0
H H5 4 0.3480 0.5498 0.0884 1.0
H H6 4 0.3926 0.1548 0.1008 1.0
C C7 4 0.1070 0.7140 0.0400 1.0
C C8 4 0.3261 0.6402 0.0870 1.0
C C9 4 0.4753 0.5190 0.6297 1.0
C C10 4 0.4930 0.7316 0.1286 1.0
N N11 4 0.1382 0.6637 0.5466 1.0
N N12 4 0.2458 0.6480 0.8268 1.0
N N13 4 0.2938 0.0088 0.8156 1.0
N N14 4 0.3356 0.0759 0.0913 1.0
N N15 4 0.3811 0.6463 0.6055 1.0
O O16 4 0.0868 0.7364 0.7940 1.0
O O17 4 0.1660 0.5327 0.8240 1.0
O O18 4 0.4837 0.6736 0.8575 1.0
]
|
[0.325,0.218,0.306,0.29,0.445,0.601,0.287,0.196,0.444,0.24,0.426,0.61,0.333,0.4,0.535,0.415,0.409,0.488,0.514,0.526,1.0,0.131,0.128,0.116,0.048,0.043,0.043,0.04,0.038,0.035,0.026,0.023,0.022,0.022,0.019,0.018,0.017,0.017,0.016,0.016]
|
COD
|
1560885
|
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 [8.7430]
_cell_length_b [8.9440]
_cell_length_c [12.9980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1016.4097]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0058 0.5038 0.2022 1.0
P P2 4 0.1852 0.7451 0.9999 1.0
P P3 4 0.2570 0.5474 0.6652 1.0
P P4 4 0.2702 0.5508 0.3355 1.0
P P5 4 0.4953 0.0023 0.3276 1.0
O O6 4 0.0307 0.6876 0.4961 1.0
O O7 4 0.0867 0.1174 0.3511 1.0
O O8 4 0.0880 0.1157 0.6488 1.0
O O9 4 0.0959 0.5763 0.7111 1.0
O O10 4 0.1226 0.5952 0.2740 1.0
O O11 4 0.2094 0.5813 0.9994 1.0
O O12 4 0.2700 0.0947 0.8857 1.0
O O13 4 0.2758 0.0947 0.1113 1.0
O O14 4 0.2802 0.6899 0.5976 1.0
O O15 4 0.2908 0.6875 0.4099 1.0
O O16 4 0.3718 0.5808 0.7542 1.0
O O17 4 0.4029 0.5839 0.2592 1.0
O O18 4 0.4182 0.1156 0.6204 1.0
O O19 4 0.4201 0.1219 0.3858 1.0
]
|
[0.521,0.521,0.463,0.667,0.667,0.668,0.629,0.668,0.886,0.907,0.47,0.65,0.886,0.808,0.675,0.379,0.664,0.47,0.857,0.982,1.0,0.958,0.952,0.951,0.899,0.8,0.779,0.7,0.683,0.667,0.643,0.642,0.609,0.595,0.56,0.515,0.51,0.497,0.483,0.469]
|
COD
|
2209952
|
C14H18N6
|
data_[H18C14N6]
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 [6.5740]
_cell_length_b [7.0360]
_cell_length_c [7.4780]
_cell_angle_alpha [76.3600]
_cell_angle_beta [67.7800]
_cell_angle_gamma [77.7500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C7N3]
_chemical_formula_sum '[H18 C14 N6]'
_cell_volume [308.2530]
_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 0.0469 0.2012 0.6187 1.0
H H1 2 0.1238 0.9224 0.8579 1.0
H H2 2 0.1842 0.2401 0.8511 1.0
H H3 2 0.1907 0.8699 0.5250 1.0
H H4 2 0.1989 0.3693 0.5299 1.0
H H5 2 0.3241 0.9097 0.9283 1.0
H H6 2 0.4189 0.6989 0.7037 1.0
H H7 2 0.4356 0.8259 0.2100 1.0
H H8 2 0.4865 0.6468 0.3652 1.0
C C9 2 0.1982 0.2285 0.5766 1.0
C C10 2 0.2745 0.9511 0.8165 1.0
C C11 2 0.2802 0.1677 0.7452 1.0
C C12 2 0.3428 0.8995 0.4827 1.0
C C13 2 0.3438 0.1177 0.4136 1.0
C C14 2 0.4221 0.8408 0.6554 1.0
C C15 2 0.4895 0.7874 0.3193 1.0
N N16 2 0.2209 0.4919 0.0994 1.0
N N17 2 0.2409 0.3394 0.1794 1.0
N N18 2 0.2562 0.1679 0.2526 1.0
]
|
[0.203,0.329,0.451,0.4,0.503,0.28,0.186,0.581,0.145,0.312,0.163,0.197,0.443,0.468,0.144,0.377,0.493,0.88,0.253,0.452,1.0,0.727,0.66,0.54,0.529,0.497,0.493,0.455,0.448,0.41,0.391,0.338,0.328,0.274,0.263,0.26,0.255,0.213,0.208,0.204]
|
COD
|
2236087
|
Co9O30Pb6Te5
|
data_[Co18Te10Pb12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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 [P6_322]
_cell_length_a [10.3915]
_cell_length_b [10.3915]
_cell_length_c [13.6273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Co9Te5(PbO5)6]
_chemical_formula_sum '[Co18 Te10 Pb12 O60]'
_cell_volume [1274.3741]
_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 6 0.0099 0.5050 0.7500 1.0
Co Co1 6 0.1689 0.3377 0.7500 1.0
Co Co2 4 0.3333 0.6667 0.1183 1.0
Co Co3 2 0.0000 0.0000 0.2500 1.0
Te Te4 6 0.1673 0.3346 0.2500 1.0
Te Te5 4 0.3333 0.6667 0.9039 1.0
Pb Pb6 6 0.0000 0.2674 0.5000 1.0
Pb Pb7 6 0.0000 0.3885 0.0000 1.0
O O8 12 0.0099 0.1801 0.1723 1.0
O O9 12 0.0125 0.3366 0.3283 1.0
O O10 12 0.1579 0.4818 0.1705 1.0
O O11 12 0.1726 0.5050 0.8372 1.0
O O12 12 0.1784 0.5265 0.5034 1.0
]
|
[0.29,0.597,0.949,0.595,0.687,0.362,0.349,0.411,0.808,0.331,0.853,0.705,0.643,0.383,0.958,0.365,0.977,0.844,0.3,0.3,1.0,0.936,0.652,0.631,0.434,0.336,0.335,0.325,0.291,0.288,0.202,0.169,0.147,0.136,0.125,0.121,0.12,0.12,0.116,0.114]
|
COD
|
2210809
|
Cd3NaO4Rb
|
data_[Rb2Na2Cd6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.9570]
_cell_length_b [8.9570]
_cell_length_c [3.6939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [RbNaCd3O4]
_chemical_formula_sum '[Rb2 Na2 Cd6 O8]'
_cell_volume [296.3537]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1.0
Cd Cd1 8 0.1308 0.6817 0.5000 0.75
Na Na2 8 0.1308 0.6817 0.5000 0.25
O O3 8 0.1001 0.2648 0.5000 1.0
]
|
[0.366,0.634,0.313,0.768,0.852,0.762,0.768,0.54,0.488,0.647,0.946,0.886,0.841,0.634,0.984,0.924,0.54,0.908,0.647,0.962,1.0,0.892,0.792,0.592,0.481,0.36,0.3,0.268,0.228,0.186,0.141,0.128,0.106,0.091,0.091,0.083,0.075,0.074,0.071,0.046]
|
COD
|
2108340
|
Br2CuO6Pb2Se2
|
data_[Cu4Pb8Se8Br8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
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 [6.9097]
_cell_length_b [5.5036]
_cell_length_c [25.3510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuPb2Se2(BrO3)2]
_chemical_formula_sum '[Cu4 Pb8 Se8 Br8 O24]'
_cell_volume [943.0820]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3424 0.6611 0.9552 1.0
Pb Pb1 4 0.2652 0.1061 0.7253 1.0
Pb Pb2 4 0.3671 0.6233 0.6084 1.0
Se Se3 4 0.1946 0.1218 0.9608 1.0
Se Se4 4 0.3224 0.5845 0.8285 1.0
Br Br5 4 0.0589 0.6040 0.6984 1.0
Br Br6 4 0.0978 0.1156 0.6000 1.0
O O7 4 0.2371 0.6103 0.5066 1.0
O O8 4 0.3372 0.5168 0.4205 1.0
O O9 4 0.3409 0.1528 0.4919 1.0
O O10 4 0.4203 0.5073 0.8937 1.0
O O11 4 0.4475 0.1344 0.3005 1.0
O O12 4 0.4551 0.6725 0.3150 1.0
]
|
[0.333,0.486,0.292,0.59,0.34,0.393,0.405,0.586,0.55,0.709,0.799,0.4,0.66,0.782,0.617,0.529,0.673,0.37,0.757,0.846,1.0,0.867,0.682,0.611,0.611,0.525,0.483,0.389,0.367,0.347,0.347,0.309,0.308,0.281,0.28,0.274,0.272,0.271,0.248,0.242]
|
COD
|
2104265
|
O8V4Yb
|
data_[Yb4V16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7473]
_cell_length_b [10.6264]
_cell_length_c [10.7194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YbV4O8]
_chemical_formula_sum '[Yb4 V16 O32]'
_cell_volume [553.7774]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.3681 0.6576 0.2419 1.0
V V1 4 0.1713 0.6108 0.5446 1.0
V V2 4 0.2073 0.1058 0.5816 1.0
V V3 4 0.2838 0.5973 0.9083 1.0
V V4 4 0.3035 0.1186 0.9268 1.0
O O5 4 0.0027 0.5269 0.1202 1.0
O O6 4 0.0894 0.6588 0.7032 1.0
O O7 4 0.1149 0.7116 0.9876 1.0
O O8 4 0.2181 0.0726 0.0850 1.0
O O9 4 0.2972 0.5689 0.4134 1.0
O O10 4 0.4189 0.2236 0.5398 1.0
O O11 4 0.4298 0.1583 0.7918 1.0
O O12 4 0.4799 0.5250 0.1137 1.0
]
|
[0.375,0.574,0.78,0.703,0.702,0.418,0.417,0.59,0.788,0.942,0.593,0.76,0.759,0.974,0.891,0.898,0.893,0.664,0.662,0.995,1.0,0.788,0.647,0.625,0.619,0.587,0.587,0.578,0.572,0.556,0.528,0.514,0.512,0.503,0.496,0.495,0.494,0.476,0.474,0.457]
|
COD
|
2212112
|
C3H5KN4O3S
|
data_[K4H20C12S4N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3280]
_cell_length_b [9.5930]
_cell_length_c [8.4800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH5C3SN4O3]
_chemical_formula_sum '[K4 H20 C12 S4 N16 O12]'
_cell_volume [789.0984]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4306 0.2212 0.4681 1.0
H H1 4 0.0290 0.6456 0.2716 1.0
H H2 4 0.1089 0.6372 0.0562 1.0
H H3 4 0.1158 0.0187 0.6132 1.0
H H4 4 0.1814 0.6978 0.3531 1.0
H H5 4 0.3097 0.5633 0.6334 1.0
C C6 4 0.1248 0.6177 0.3034 1.0
C C7 4 0.1548 0.5732 0.1467 1.0
C C8 4 0.2465 0.0053 0.0791 1.0
S S9 4 0.3318 0.5683 0.1734 1.0
N N10 4 0.0798 0.1133 0.8931 1.0
N N11 4 0.1317 0.1932 0.0221 1.0
N N12 4 0.1521 0.5062 0.4273 1.0
N N13 4 0.2368 0.1289 0.1409 1.0
O O14 4 0.3381 0.5390 0.0087 1.0
O O15 4 0.3866 0.7049 0.2307 1.0
O O16 4 0.3912 0.0403 0.7925 1.0
]
|
[0.212,0.36,0.368,0.506,0.375,0.386,0.292,0.324,0.229,0.401,0.519,0.334,0.287,0.487,0.589,0.338,0.652,0.436,0.244,0.123,1.0,0.983,0.782,0.732,0.68,0.519,0.437,0.418,0.402,0.395,0.393,0.358,0.292,0.289,0.27,0.262,0.261,0.257,0.254,0.25]
|
COD
|
2212541
|
C7H5IO2
|
data_[H20C28I4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.3755]
_cell_length_b [6.2034]
_cell_length_c [26.9120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H5C7IO2]
_chemical_formula_sum '[H20 C28 I4 O8]'
_cell_volume [730.4718]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0422 0.0791 0.7996 1.0
H H1 4 0.0450 0.7132 0.0242 1.0
H H2 4 0.1037 0.2017 0.9814 1.0
H H3 4 0.1396 0.8968 0.5754 1.0
H H4 4 0.1672 0.8445 0.6555 1.0
C C5 4 0.0313 0.7752 0.5877 1.0
C C6 4 0.0492 0.7427 0.6375 1.0
C C7 4 0.0863 0.0754 0.8341 1.0
C C8 4 0.1120 0.1462 0.3972 1.0
C C9 4 0.1258 0.1534 0.9481 1.0
C C10 4 0.1935 0.0253 0.4419 1.0
C C11 4 0.2293 0.0902 0.3490 1.0
I I12 4 0.0850 0.3042 0.2929 1.0
O O13 4 0.0665 0.1080 0.4834 1.0
O O14 4 0.0691 0.7989 0.0964 1.0
]
|
[0.47,0.286,0.286,0.243,0.32,0.37,0.303,0.369,0.228,0.495,0.487,0.446,0.355,0.355,0.75,0.67,0.407,0.407,0.496,0.525,1.0,0.992,0.954,0.942,0.862,0.856,0.854,0.775,0.703,0.58,0.571,0.568,0.566,0.543,0.54,0.512,0.509,0.494,0.482,0.482]
|
COD
|
2201547
|
C12H8Cl2N4Pd
|
data_[H16Pd2C24N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8983]
_cell_length_b [25.6510]
_cell_length_c [7.5321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8PdC12(N2Cl)2]
_chemical_formula_sum '[H16 Pd2 C24 N8 Cl4]'
_cell_volume [711.4260]
_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 0.0284 0.0360 0.1236 1.0
H H1 4 0.0836 0.6117 0.5599 1.0
H H2 4 0.2268 0.6094 0.9633 1.0
H H3 4 0.3252 0.6870 0.1335 1.0
Pd Pd4 2 0.5000 0.0000 0.5000 1.0
C C5 4 0.0914 0.1119 0.0626 1.0
C C6 4 0.1596 0.0670 0.1722 1.0
C C7 4 0.2138 0.2040 0.0223 1.0
C C8 4 0.2827 0.1568 0.1349 1.0
C C9 4 0.4037 0.6103 0.0851 1.0
C C10 4 0.4587 0.6565 0.1852 1.0
N N11 4 0.1553 0.2409 0.9298 1.0
N N12 4 0.4081 0.0663 0.3462 1.0
Cl Cl13 4 0.3692 0.0433 0.7395 1.0
]
|
[0.279,0.344,0.261,0.318,0.546,0.533,0.686,0.766,0.887,0.697,0.657,0.283,0.593,0.143,0.327,0.436,0.438,0.319,0.846,0.897,1.0,0.944,0.795,0.744,0.666,0.63,0.562,0.536,0.527,0.503,0.492,0.45,0.434,0.428,0.412,0.38,0.372,0.37,0.362,0.354]
|
COD
|
2241026
|
C6H16Cl2HgN4S2
|
data_[Hg4H64C24S8N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1434]
_cell_length_b [8.9971]
_cell_length_c [12.6596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgH16C6S2(N2Cl)2]
_chemical_formula_sum '[Hg4 H64 C24 S8 N16 Cl8]'
_cell_volume [1424.1222]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.1225 0.2500 1.0
H H1 8 0.0412 0.2090 0.4794 1.0
H H2 8 0.0619 0.3500 0.6228 1.0
H H3 8 0.1048 0.4629 0.8509 1.0
H H4 8 0.1181 0.2130 0.6934 1.0
H H5 8 0.1572 0.4529 0.9800 1.0
H H6 8 0.1854 0.3268 0.6487 1.0
H H7 8 0.1978 0.3499 0.9015 1.0
H H8 8 0.2332 0.3894 0.3446 1.0
C C9 8 0.1176 0.2774 0.6328 1.0
C C10 8 0.1626 0.0869 0.5176 1.0
C C11 8 0.1704 0.4467 0.9096 1.0
S S12 8 0.1315 0.0178 0.8970 1.0
N N13 8 0.0986 0.1911 0.5330 1.0
N N14 8 0.2475 0.4417 0.4042 1.0
Cl Cl15 8 0.1061 0.3006 0.1662 1.0
]
|
[0.389,0.521,0.29,0.453,0.549,0.713,0.342,0.248,0.8,0.333,0.621,0.555,0.234,0.598,0.477,0.656,0.85,0.721,0.516,0.598,1.0,0.843,0.811,0.78,0.773,0.663,0.646,0.619,0.604,0.571,0.567,0.564,0.511,0.511,0.5,0.489,0.487,0.474,0.474,0.471]
|
COD
|
2219726
|
C8H6N2O2
|
data_[H24C32N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9088]
_cell_length_b [13.5760]
_cell_length_c [14.8190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4NO]
_chemical_formula_sum '[H24 C32 N8 O8]'
_cell_volume [776.4203]
_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 0.0815 0.1535 0.9912 1.0
H H1 4 0.1359 0.0313 0.6843 1.0
H H2 4 0.1700 0.5399 0.8976 1.0
H H3 4 0.2262 0.1996 0.7766 1.0
H H4 4 0.2293 0.5674 0.7985 1.0
H H5 4 0.4058 0.1412 0.2626 1.0
C C6 4 0.0021 0.7223 0.9405 1.0
C C7 4 0.0369 0.1738 0.6439 1.0
C C8 4 0.0660 0.5685 0.8406 1.0
C C9 4 0.1086 0.1824 0.0487 1.0
C C10 4 0.1943 0.2287 0.7191 1.0
C C11 4 0.2612 0.1305 0.1256 1.0
C C12 4 0.3037 0.1756 0.2110 1.0
C C13 4 0.3805 0.0305 0.1164 1.0
N N14 4 0.1627 0.6724 0.0253 1.0
N N15 4 0.4786 0.5482 0.6103 1.0
O O16 4 0.0921 0.7013 0.0974 1.0
O O17 4 0.3658 0.6052 0.0205 1.0
]
|
[0.295,0.275,0.285,0.293,0.28,0.317,0.312,0.301,0.145,0.228,0.254,0.37,0.153,0.347,0.456,0.545,0.467,0.451,0.308,0.791,1.0,0.98,0.841,0.79,0.478,0.472,0.462,0.428,0.427,0.423,0.377,0.281,0.28,0.278,0.277,0.276,0.272,0.271,0.268,0.26]
|
COD
|
2235793
|
C4H12CdN6O2S4
|
data_[Cd1H12C4S4N6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8533]
_cell_length_b [7.3527]
_cell_length_c [8.8630]
_cell_angle_alpha [73.4130]
_cell_angle_beta [76.9260]
_cell_angle_gamma [88.8560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH12C4S4(N3O)2]
_chemical_formula_sum '[Cd1 H12 C4 S4 N6 O2]'
_cell_volume [355.6863]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.5000 0.5000 0.0000 1.0
H H1 2 0.1813 0.1488 0.6023 1.0
H H2 2 0.1930 0.0380 0.2960 1.0
H H3 2 0.2160 0.9020 0.2290 1.0
H H4 2 0.2674 0.7035 0.5314 1.0
H H5 2 0.2845 0.5807 0.6939 1.0
H H6 2 0.4141 0.1352 0.6452 1.0
C C7 2 0.0091 0.2743 0.9806 1.0
C C8 2 0.4240 0.2975 0.4340 1.0
S S9 2 0.2490 0.3857 0.3012 1.0
S S10 2 0.2565 0.8290 0.9604 1.0
N N11 2 0.1946 0.3472 0.9381 1.0
N N12 2 0.3288 0.1803 0.5771 1.0
N N13 2 0.3498 0.6570 0.6012 1.0
O O14 2 0.1962 0.9249 0.3133 1.0
]
|
[0.36,0.361,0.324,0.44,0.217,0.331,0.457,0.438,0.623,0.272,0.506,0.327,0.239,0.459,0.588,0.479,0.448,0.376,0.631,0.523,1.0,0.979,0.806,0.73,0.689,0.672,0.639,0.591,0.565,0.543,0.538,0.534,0.507,0.495,0.493,0.48,0.476,0.472,0.471,0.46]
|
COD
|
2002932
|
C6H2Cl2N2O2
|
data_[H8C24N8Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3970]
_cell_length_b [8.8710]
_cell_length_c [7.2220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HC3NClO]
_chemical_formula_sum '[H8 C24 N8 Cl8 O8]'
_cell_volume [727.2510]
_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 0.1890 0.1428 0.8992 0.5
H H1 8 0.1956 0.1026 0.9090 0.5
C C2 8 0.0438 0.2606 0.7850 0.5
C C3 8 0.0570 0.0146 0.2931 0.5
C C4 8 0.0623 0.0003 0.2997 0.5
C C5 8 0.0702 0.2531 0.8099 0.5
C C6 8 0.1137 0.1345 0.8403 0.5
C C7 8 0.1202 0.1107 0.8473 0.5
N N8 8 0.0718 0.4041 0.8104 0.5
N N9 8 0.1126 0.3921 0.8460 0.5
Cl Cl10 8 0.1206 0.1869 0.3437 0.5
Cl Cl11 8 0.1330 0.1699 0.3490 0.5
O O12 8 0.0266 0.4899 0.7728 0.5
O O13 8 0.1566 0.4734 0.8865 0.5
]
|
[0.313,0.173,0.646,0.34,0.564,0.429,0.239,0.892,0.399,0.275,0.543,0.763,0.364,0.819,0.851,0.43,0.36,0.47,0.853,0.371,1.0,0.296,0.194,0.182,0.18,0.164,0.095,0.095,0.084,0.081,0.074,0.071,0.06,0.059,0.059,0.057,0.05,0.046,0.042,0.042]
|
COD
|
2242024
|
C14H10N4O4
|
data_[H10C14N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.6842]
_cell_length_b [7.5816]
_cell_length_c [12.4511]
_cell_angle_alpha [78.2580]
_cell_angle_beta [85.3010]
_cell_angle_gamma [82.5470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C7(NO)2]
_chemical_formula_sum '[H10 C14 N4 O4]'
_cell_volume [337.0785]
_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 0.2470 0.7905 0.6535 1.0
H H1 2 0.2638 0.4545 0.6008 1.0
H H2 2 0.2638 0.6777 0.0573 1.0
H H3 2 0.4455 0.1539 0.6769 1.0
H H4 2 0.4592 0.3835 0.1417 1.0
C C5 2 0.0443 0.9011 0.5322 1.0
C C6 2 0.2532 0.9789 0.1336 1.0
C C7 2 0.3578 0.6536 0.1265 1.0
C C8 2 0.3596 0.4264 0.6699 1.0
C C9 2 0.3848 0.7935 0.1823 1.0
C C10 2 0.4690 0.2456 0.7145 1.0
C C11 2 0.4759 0.4778 0.1779 1.0
N N12 2 0.1419 0.1250 0.0951 1.0
N N13 2 0.3863 0.5620 0.7220 1.0
O O14 2 0.0250 0.2280 0.5021 1.0
O O15 2 0.1981 0.8973 0.6240 1.0
]
|
[0.674,0.954,0.572,0.974,0.848,0.831,0.601,0.381,0.828,0.952,0.541,0.311,0.326,0.517,0.658,0.908,0.577,0.317,0.356,0.576,1.0,0.712,0.702,0.701,0.65,0.606,0.598,0.499,0.497,0.495,0.491,0.453,0.452,0.436,0.417,0.407,0.404,0.401,0.4,0.373]
|
COD
|
2022906
|
B3CaH7O9
|
data_[Ca2B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0710]
_cell_length_b [6.7393]
_cell_length_c [7.5224]
_cell_angle_alpha [97.6060]
_cell_angle_beta [100.2540]
_cell_angle_gamma [107.7030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca(BO3)3]
_chemical_formula_sum '[Ca2 B6 O18]'
_cell_volume [282.7495]
_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
[
Ca Ca0 2 0.4936 0.7140 0.3633 1.0
B B1 2 0.2350 0.8300 0.6388 1.0
B B2 2 0.3020 0.6406 0.8980 1.0
B B3 2 0.3520 0.1602 0.2223 1.0
O O4 2 0.1192 0.9846 0.1472 1.0
O O5 2 0.1359 0.6853 0.4552 1.0
O O6 2 0.1488 0.0152 0.6352 1.0
O O7 2 0.1573 0.7263 0.7810 1.0
O O8 2 0.2306 0.6385 0.0758 1.0
O O9 2 0.2686 0.4182 0.8155 1.0
O O10 2 0.3002 0.3342 0.3374 1.0
O O11 2 0.4441 0.2314 0.0640 1.0
O O12 2 0.4940 0.9148 0.6646 1.0
]
|
[0.413,0.638,0.288,0.344,0.47,0.652,0.82,0.578,0.612,0.969,0.286,0.941,0.845,0.272,0.561,0.432,0.449,0.769,0.527,0.608,1.0,0.696,0.604,0.595,0.551,0.527,0.503,0.455,0.44,0.435,0.423,0.395,0.368,0.362,0.342,0.333,0.328,0.318,0.313,0.269]
|
COD
|
2015389
|
C9H4F3NO2
|
data_[H16C36N4O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1704]
_cell_length_b [15.5609]
_cell_length_c [10.5780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C9NO2F3]
_chemical_formula_sum '[H16 C36 N4 O8 F12]'
_cell_volume [830.2002]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0786 0.6752 0.6999 1.0
H H1 4 0.1489 0.6831 0.1458 1.0
H H2 4 0.2017 0.1447 0.6582 1.0
H H3 4 0.3632 0.0305 0.0965 1.0
C C4 4 0.0043 0.2207 0.7639 1.0
C C5 4 0.0352 0.0351 0.2811 1.0
C C6 4 0.0380 0.6946 0.2045 1.0
C C7 4 0.0772 0.1260 0.2438 1.0
C C8 4 0.1682 0.2024 0.6792 1.0
C C9 4 0.2354 0.1442 0.1570 1.0
C C10 4 0.2815 0.2297 0.1263 1.0
C C11 4 0.4568 0.2275 0.0339 1.0
C C12 4 0.4985 0.6298 0.4878 1.0
N N13 4 0.3672 0.0868 0.0895 1.0
O O14 4 0.3695 0.5993 0.5605 1.0
O O15 4 0.4463 0.7150 0.0164 1.0
F F16 4 0.0669 0.0136 0.8230 1.0
F F17 4 0.1323 0.5287 0.1401 1.0
F F18 4 0.2598 0.5035 0.8388 1.0
]
|
[0.233,0.474,0.492,0.386,0.329,0.673,0.432,0.244,0.607,0.319,0.715,0.575,0.433,0.815,0.745,0.474,0.414,0.303,0.722,0.987,1.0,0.982,0.617,0.589,0.468,0.462,0.459,0.452,0.411,0.35,0.32,0.31,0.291,0.284,0.277,0.271,0.26,0.241,0.213,0.207]
|
COD
|
2207763
|
C9H9NO2
|
data_[H72C72N8O16]
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 [9.9180]
_cell_length_b [13.5240]
_cell_length_c [12.7870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C9NO2]
_chemical_formula_sum '[H72 C72 N8 O16]'
_cell_volume [1715.1335]
_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 0.0174 0.1534 0.1238 1.0
H H1 8 0.0704 0.2034 0.9189 1.0
H H2 8 0.0865 0.7297 0.7845 1.0
H H3 8 0.1028 0.0986 0.9731 1.0
H H4 8 0.1045 0.5020 0.9123 1.0
H H5 8 0.1087 0.6436 0.1288 1.0
H H6 8 0.1600 0.0216 0.6011 1.0
H H7 8 0.2163 0.1340 0.3487 1.0
H H8 8 0.2288 0.6580 0.6647 1.0
C C9 8 0.0184 0.1951 0.0660 1.0
C C10 8 0.0369 0.7036 0.9237 1.0
C C11 8 0.0688 0.1625 0.9774 1.0
C C12 8 0.1525 0.5065 0.8500 1.0
C C13 8 0.1563 0.5953 0.7960 1.0
C C14 8 0.2067 0.0176 0.6640 1.0
C C15 8 0.2091 0.5702 0.2192 1.0
C C16 8 0.2193 0.0748 0.3117 1.0
C C17 8 0.2266 0.5992 0.7023 1.0
N N18 8 0.0915 0.6831 0.8302 1.0
O O19 8 0.0319 0.6433 0.9960 1.0
O O20 8 0.1425 0.6537 0.1864 1.0
]
|
[0.252,0.212,0.247,0.617,0.17,0.388,0.292,0.293,0.504,0.199,0.444,0.262,0.472,0.306,0.318,0.49,0.52,0.585,0.854,0.389,1.0,0.65,0.288,0.263,0.238,0.237,0.221,0.191,0.175,0.139,0.136,0.128,0.123,0.108,0.099,0.085,0.082,0.079,0.078,0.077]
|
COD
|
2243496
|
C10H14Cl6N4Sn
|
data_[Sn1H14C10N4Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4537]
_cell_length_b [8.0674]
_cell_length_c [8.1025]
_cell_angle_alpha [83.7910]
_cell_angle_beta [82.5910]
_cell_angle_gamma [71.4070]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnH14C10(N2Cl3)2]
_chemical_formula_sum '[Sn1 H14 C10 N4 Cl6]'
_cell_volume [456.7682]
_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
[
Sn Sn0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0755 0.6629 0.5639 1.0
H H2 2 0.1572 0.5266 0.8151 1.0
H H3 2 0.2377 0.5341 0.3216 1.0
H H4 2 0.3259 0.9542 0.4723 1.0
H H5 2 0.3669 0.9455 0.2881 1.0
H H6 2 0.3970 0.2840 0.8110 1.0
H H7 2 0.4814 0.2737 0.3369 1.0
C C8 2 0.1736 0.5575 0.5702 1.0
C C9 2 0.2228 0.4780 0.7173 1.0
C C10 2 0.2718 0.4800 0.4253 1.0
C C11 2 0.4174 0.3256 0.4338 1.0
C C12 2 0.4688 0.2467 0.5912 1.0
N N13 2 0.3668 0.3277 0.7252 1.0
N N14 2 0.3917 0.9016 0.3872 1.0
Cl Cl15 2 0.0779 0.0736 0.7076 1.0
Cl Cl16 2 0.1702 0.1878 0.0810 1.0
Cl Cl17 2 0.2928 0.7554 0.0015 1.0
]
|
[0.443,0.372,0.404,0.346,0.428,0.172,0.413,0.53,0.332,0.56,0.458,0.548,0.448,0.218,0.537,0.509,0.536,0.409,0.612,0.483,1.0,0.959,0.956,0.938,0.87,0.848,0.841,0.839,0.697,0.693,0.692,0.692,0.69,0.681,0.648,0.638,0.619,0.565,0.536,0.535]
|
COD
|
2235316
|
C12H12Br2CdN2
|
data_[Cd4H48C48Br8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.6370]
_cell_length_b [9.6563]
_cell_length_c [7.4850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH12C12(BrN)2]
_chemical_formula_sum '[Cd4 H48 C48 Br8 N8]'
_cell_volume [1372.4762]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.4218 0.7500 1.0
H H1 8 0.0506 0.1067 0.3473 1.0
H H2 8 0.1435 0.3157 0.0435 1.0
H H3 8 0.1577 0.0960 0.5591 1.0
H H4 8 0.2282 0.1739 0.3175 1.0
H H5 8 0.2355 0.3221 0.8463 1.0
H H6 8 0.2465 0.4639 0.7556 1.0
C C7 8 0.0341 0.0994 0.8208 1.0
C C8 8 0.0701 0.0211 0.3882 1.0
C C9 8 0.1249 0.2292 0.0036 1.0
C C10 8 0.1340 0.0147 0.5143 1.0
C C11 8 0.1633 0.1106 0.0747 1.0
C C12 8 0.2337 0.1260 0.2097 1.0
Br Br13 8 0.0843 0.4021 0.4786 1.0
N N14 8 0.0622 0.2226 0.8802 1.0
]
|
[0.642,0.273,0.847,0.693,0.561,0.853,0.44,0.919,0.626,0.642,0.722,0.452,0.494,0.49,0.542,0.983,0.421,0.656,0.97,0.188,1.0,0.842,0.685,0.647,0.471,0.455,0.447,0.402,0.377,0.337,0.329,0.307,0.307,0.305,0.297,0.296,0.284,0.282,0.27,0.27]
|
COD
|
2213958
|
C6H2F5N
|
data_[H8C24N4F20]
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 [Cc]
_cell_length_a [7.5910]
_cell_length_b [13.3110]
_cell_length_c [6.4023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H2C6NF5]
_chemical_formula_sum '[H8 C24 N4 F20]'
_cell_volume [604.3488]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0220 0.4240 0.5680 1.0
H H1 4 0.3410 0.0610 0.1080 1.0
C C2 4 0.0158 0.1295 0.5912 1.0
C C3 4 0.0454 0.2318 0.5952 1.0
C C4 4 0.2195 0.3421 0.1307 1.0
C C5 4 0.2493 0.2401 0.1305 1.0
C C6 4 0.3526 0.4085 0.1096 1.0
C C7 4 0.4132 0.1996 0.1127 1.0
N N8 4 0.4464 0.0978 0.1239 1.0
F F9 4 0.0608 0.3775 0.1494 1.0
F F10 4 0.1169 0.1769 0.1457 1.0
F F11 4 0.1465 0.0664 0.5710 1.0
F F12 4 0.2068 0.2671 0.5825 1.0
F F13 4 0.3236 0.4922 0.6051 1.0
]
|
[0.297,0.613,0.188,0.727,0.786,0.861,0.414,0.635,0.623,0.478,0.972,0.804,0.594,0.724,0.826,0.381,0.689,0.909,0.977,0.536,1.0,0.197,0.094,0.088,0.078,0.076,0.075,0.074,0.068,0.068,0.052,0.046,0.045,0.039,0.034,0.034,0.032,0.031,0.031,0.031]
|
COD
|
1560973
|
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 [8.7420]
_cell_length_b [8.9870]
_cell_length_c [12.9440]
_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 [1016.9370]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2231 0.1898 0.4995 1.0
P P1 4 0.0033 0.5029 0.7956 1.0
P P2 4 0.1867 0.7465 0.0004 1.0
P P3 4 0.2605 0.5488 0.3355 1.0
P P4 4 0.2672 0.5510 0.6641 1.0
P P5 4 0.4977 0.0012 0.6746 1.0
O O6 4 0.0337 0.6868 0.5023 1.0
O O7 4 0.0854 0.1163 0.6517 1.0
O O8 4 0.0861 0.1165 0.3494 1.0
O O9 4 0.1028 0.5795 0.2853 1.0
O O10 4 0.1185 0.5910 0.7207 1.0
O O11 4 0.2101 0.5856 0.0014 1.0
O O12 4 0.2723 0.0937 0.1148 1.0
O O13 4 0.2766 0.0936 0.8883 1.0
O O14 4 0.2840 0.6884 0.4037 1.0
O O15 4 0.2872 0.6851 0.5920 1.0
O O16 4 0.3798 0.5815 0.2515 1.0
O O17 4 0.3947 0.5834 0.7434 1.0
O O18 4 0.4186 0.1176 0.3786 1.0
O O19 4 0.4192 0.1190 0.6193 1.0
]
|
[0.268,0.273,0.519,0.342,0.519,0.273,0.567,0.567,0.669,0.467,0.342,0.699,0.467,0.903,0.903,0.459,0.668,0.259,0.477,0.226,1.0,0.5,0.48,0.436,0.433,0.397,0.35,0.35,0.338,0.323,0.318,0.313,0.293,0.292,0.286,0.285,0.279,0.27,0.269,0.255]
|
COD
|
1560836
|
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 [8.7350]
_cell_length_b [8.9040]
_cell_length_c [12.9430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1006.6244]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2227 0.1905 0.5014 1.0
P P1 4 0.0082 0.5054 0.2025 1.0
P P2 4 0.1854 0.7448 0.0001 1.0
P P3 4 0.2541 0.5469 0.6653 1.0
P P4 4 0.2734 0.5511 0.3356 1.0
P P5 4 0.4933 0.0030 0.3278 1.0
O O6 4 0.0308 0.6877 0.4949 1.0
O O7 4 0.0862 0.1177 0.3514 1.0
O O8 4 0.0884 0.1167 0.6502 1.0
O O9 4 0.0918 0.5727 0.7095 1.0
O O10 4 0.1283 0.5980 0.2720 1.0
O O11 4 0.2097 0.5816 0.0005 1.0
O O12 4 0.2676 0.0967 0.8847 1.0
O O13 4 0.2774 0.6911 0.5998 1.0
O O14 4 0.2792 0.0946 0.1104 1.0
O O15 4 0.2940 0.6870 0.4106 1.0
O O16 4 0.3654 0.5803 0.7573 1.0
O O17 4 0.4091 0.5835 0.2613 1.0
O O18 4 0.4166 0.1163 0.6217 1.0
O O19 4 0.4211 0.1239 0.3875 1.0
]
|
[0.269,0.274,0.272,0.343,0.341,0.522,0.226,0.465,0.523,0.459,0.671,0.568,0.571,0.913,0.632,0.475,0.673,0.912,0.666,0.479,1.0,0.887,0.707,0.669,0.668,0.583,0.547,0.536,0.535,0.51,0.502,0.497,0.486,0.479,0.459,0.423,0.402,0.401,0.4,0.38]
|
COD
|
1549780
|
H4NO3V
|
data_[V4H16N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [4.9045]
_cell_length_b [11.7945]
_cell_length_c [5.8231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [VH4NO3]
_chemical_formula_sum '[V4 H16 N4 O12]'
_cell_volume [336.8438]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.4644 0.1744 0.2500 1.0
H H1 8 0.0530 0.6210 0.6370 1.0
H H2 4 0.0710 0.0419 0.7500 1.0
H H3 4 0.2040 0.5438 0.7500 1.0
N N4 4 0.0645 0.5871 0.7500 1.0
O O5 4 0.1305 0.1693 0.2500 1.0
O O6 4 0.4180 0.7500 0.0000 1.0
O O7 4 0.4230 0.5422 0.2500 1.0
]
|
[0.167,0.407,0.337,0.716,0.201,0.351,0.407,0.442,0.763,0.427,0.536,0.394,0.475,0.625,0.398,0.851,0.734,0.85,0.733,0.65,1.0,0.657,0.616,0.488,0.481,0.422,0.416,0.258,0.258,0.243,0.19,0.19,0.189,0.187,0.168,0.162,0.152,0.142,0.141,0.14]
|
COD
|
2219607
|
C12H12CdCl2N2
|
data_[Cd4H48C48N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.3650]
_cell_length_b [9.3135]
_cell_length_c [7.2313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH12C12(NCl)2]
_chemical_formula_sum '[Cd4 H48 C48 N8 Cl8]'
_cell_volume [1307.8606]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.4195 0.2500 1.0
H H1 8 0.0504 0.1303 0.8486 1.0
H H2 8 0.1458 0.3082 0.5488 1.0
H H3 8 0.1612 0.1187 0.0594 1.0
H H4 8 0.2335 0.3339 0.3534 1.0
H H5 8 0.2381 0.1611 0.8251 1.0
H H6 8 0.2411 0.4815 0.2578 1.0
C C7 8 0.0355 0.0843 0.3213 1.0
C C8 8 0.0709 0.0418 0.8883 1.0
C C9 8 0.1272 0.2185 0.5067 1.0
C C10 8 0.1369 0.0347 0.0145 1.0
C C11 8 0.1672 0.0977 0.5746 1.0
C C12 8 0.2392 0.1122 0.7093 1.0
N N13 8 0.0629 0.2124 0.3828 1.0
Cl Cl14 8 0.0789 0.4136 0.9983 1.0
]
|
[0.294,0.411,0.542,0.819,0.534,0.48,0.852,0.996,0.456,0.298,0.519,0.741,0.847,0.664,0.91,0.988,0.426,0.588,0.764,0.429,1.0,0.779,0.777,0.718,0.707,0.669,0.646,0.642,0.632,0.594,0.591,0.583,0.58,0.566,0.559,0.539,0.534,0.512,0.46,0.373]
|
COD
|
2014698
|
C24H18
|
data_[H36C48]
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 [14.5478]
_cell_length_b [4.9229]
_cell_length_c [11.3006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4]
_chemical_formula_sum '[H36 C48]'
_cell_volume [795.2185]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0106 0.1540 0.2018 1.0
H H1 4 0.1141 0.6800 0.6569 1.0
H H2 4 0.1893 0.1790 0.7199 1.0
H H3 4 0.2951 0.6520 0.1779 1.0
H H4 4 0.3161 0.1820 0.0762 1.0
H H5 4 0.4123 0.0790 0.3400 1.0
H H6 4 0.4225 0.6420 0.5349 1.0
H H7 4 0.4467 0.6110 0.7439 1.0
H H8 4 0.4999 0.6250 0.8795 1.0
C C9 4 0.0058 0.0917 0.1175 1.0
C C10 4 0.0618 0.7014 0.4745 1.0
C C11 4 0.0667 0.6070 0.5923 1.0
C C12 4 0.1251 0.5925 0.9483 1.0
C C13 4 0.1776 0.0801 0.4262 1.0
C C14 4 0.2370 0.1140 0.7845 1.0
C C15 4 0.2417 0.2151 0.9010 1.0
C C16 4 0.3001 0.5812 0.2610 1.0
C C17 4 0.3109 0.1138 0.9928 1.0
C C18 4 0.3697 0.6809 0.3521 1.0
C C19 4 0.3736 0.5805 0.4682 1.0
C C20 4 0.4376 0.6054 0.8271 1.0
]
|
[0.636,0.243,0.63,0.876,0.496,0.445,0.314,0.88,0.66,0.468,0.562,0.651,0.622,0.43,0.137,0.475,0.773,0.122,0.577,0.995,1.0,0.902,0.631,0.47,0.427,0.422,0.419,0.326,0.304,0.285,0.237,0.215,0.184,0.159,0.145,0.14,0.13,0.116,0.106,0.104]
|
COD
|
2240209
|
C11H8N2
|
data_[H16C22N4]
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 [7.0043]
_cell_length_b [7.5270]
_cell_length_c [9.5396]
_cell_angle_alpha [106.7570]
_cell_angle_beta [96.5920]
_cell_angle_gamma [105.2040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C11N2]
_chemical_formula_sum '[H16 C22 N4]'
_cell_volume [454.7536]
_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 0.0285 0.9830 0.2695 1.0
H H1 2 0.1209 0.7461 0.0615 1.0
H H2 2 0.1352 0.2004 0.5095 1.0
H H3 2 0.1977 0.9189 0.0006 1.0
H H4 2 0.2869 0.7299 0.5286 1.0
H H5 2 0.3430 0.8037 0.0365 1.0
H H6 2 0.3790 0.4133 0.7126 1.0
H H7 2 0.3964 0.9484 0.7679 1.0
C C8 2 0.1363 0.5056 0.2732 1.0
C C9 2 0.1662 0.0403 0.3098 1.0
C C10 2 0.2306 0.1710 0.4541 1.0
C C11 2 0.2353 0.8528 0.0664 1.0
C C12 2 0.3051 0.9936 0.2245 1.0
C C13 2 0.3181 0.3795 0.0887 1.0
C C14 2 0.3303 0.5038 0.2383 1.0
C C15 2 0.4247 0.7872 0.5682 1.0
C C16 2 0.4357 0.2598 0.5183 1.0
C C17 2 0.4888 0.3945 0.6709 1.0
C C18 2 0.4911 0.9184 0.7121 1.0
N N19 2 0.0205 0.4968 0.7053 1.0
N N20 2 0.3045 0.2816 0.9693 1.0
]
|
[0.277,0.166,0.567,0.334,0.448,0.341,0.422,0.619,0.149,0.492,0.366,0.267,0.203,0.356,0.355,0.461,0.596,0.302,0.353,0.347,1.0,0.369,0.354,0.235,0.19,0.187,0.187,0.151,0.15,0.141,0.135,0.128,0.111,0.104,0.102,0.102,0.099,0.097,0.092,0.092]
|
COD
|
2018199
|
C6H7NO2
|
data_[H126C108N18O36]
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 [R-3]
_cell_length_a [25.2734]
_cell_length_b [25.2734]
_cell_length_c [5.2602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [H7C6NO2]
_chemical_formula_sum '[H126 C108 N18 O36]'
_cell_volume [2909.7805]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 18 0.0211 0.2094 0.4437 1.0
H H1 18 0.0286 0.7254 0.5525 1.0
H H2 18 0.0327 0.2814 0.8552 1.0
H H3 18 0.0492 0.5347 0.8701 1.0
H H4 18 0.0582 0.9073 0.8682 1.0
H H5 18 0.0654 0.8973 0.1575 1.0
H H6 18 0.0681 0.1915 0.9850 1.0
C C7 18 0.0100 0.4496 0.2842 1.0
C C8 18 0.0151 0.4166 0.4906 1.0
C C9 18 0.0341 0.6170 0.3560 1.0
C C10 18 0.0462 0.8031 0.7332 1.0
C C11 18 0.0787 0.8407 0.9299 1.0
C C12 18 0.0817 0.8995 0.9905 1.0
N N13 18 0.0454 0.5547 0.7460 1.0
O O14 18 0.0133 0.8199 0.5767 1.0
O O15 18 0.0534 0.4823 0.1310 1.0
]
|
[0.441,0.588,0.379,0.598,0.839,0.623,0.37,0.95,0.6,0.912,0.67,0.403,0.352,0.604,0.418,0.568,0.825,0.206,0.429,0.234,1.0,0.589,0.564,0.512,0.499,0.39,0.382,0.343,0.332,0.317,0.312,0.281,0.274,0.22,0.205,0.173,0.172,0.163,0.161,0.152]
|
COD
|
4120169
|
C10H10O2
|
data_[H20C20O4]
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]
_cell_length_a [7.3733]
_cell_length_b [6.0822]
_cell_length_c [9.3401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H5C5O]
_chemical_formula_sum '[H20 C20 O4]'
_cell_volume [411.5686]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0942 0.5865 0.3347 1.0
H H1 2 0.1186 0.9363 0.0780 1.0
H H2 2 0.1303 0.4911 0.5818 1.0
H H3 2 0.2026 0.8746 0.8537 1.0
H H4 2 0.2766 0.1628 0.6647 1.0
H H5 2 0.3145 0.7089 0.9710 1.0
H H6 2 0.3802 0.8176 0.2422 1.0
H H7 2 0.3882 0.9283 0.5035 1.0
H H8 2 0.4149 0.9214 0.9212 1.0
H H9 2 0.4998 0.5182 0.8017 1.0
C C10 2 0.1539 0.4534 0.3696 1.0
C C11 2 0.1753 0.3963 0.5155 1.0
C C12 2 0.2117 0.2328 0.0215 1.0
C C13 2 0.2215 0.3116 0.2761 1.0
C C14 2 0.2405 0.9955 0.0636 1.0
C C15 2 0.2624 0.2013 0.5647 1.0
C C16 2 0.2983 0.8634 0.9415 1.0
C C17 2 0.3097 0.1156 0.3215 1.0
C C18 2 0.3290 0.0617 0.4686 1.0
C C19 2 0.3748 0.9729 0.2098 1.0
O O20 2 0.1933 0.3048 0.8997 1.0
O O21 2 0.2004 0.3808 0.1303 1.0
]
|
[0.326,0.326,0.326,0.326,0.212,0.212,0.212,0.354,0.354,0.212,0.212,0.212,0.212,0.354,0.354,0.354,0.354,0.354,0.194,0.273,1.0,0.848,0.842,0.842,0.461,0.46,0.388,0.386,0.382,0.379,0.377,0.371,0.358,0.331,0.322,0.322,0.322,0.322,0.163,0.14]
|
COD
|
2205125
|
C12H12BrP
|
data_[P4H48C48Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7780]
_cell_length_b [7.4093]
_cell_length_c [9.8472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PH12C12Br]
_chemical_formula_sum '[P4 H48 C48 Br4]'
_cell_volume [1176.1434]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1773 0.0000 0.1262 1.0
H H1 8 0.0619 0.2727 0.7810 1.0
H H2 8 0.0672 0.2746 0.1680 1.0
H H3 8 0.1207 0.2292 0.4874 1.0
H H4 8 0.1796 0.1300 0.0570 1.0
H H5 8 0.2303 0.2267 0.6953 1.0
H H6 4 0.0651 0.5000 0.3875 1.0
H H7 4 0.1224 0.0000 0.7503 1.0
C C8 8 0.0350 0.1624 0.7903 1.0
C C9 8 0.0413 0.1637 0.1793 1.0
C C10 8 0.1428 0.3398 0.5306 1.0
C C11 8 0.2077 0.3378 0.6538 1.0
C C12 4 0.0712 0.0000 0.7737 1.0
C C13 4 0.0792 0.0000 0.1659 1.0
C C14 4 0.1103 0.5000 0.4708 1.0
C C15 4 0.2389 0.5000 0.7153 1.0
Br Br16 4 0.1798 0.5000 0.0521 1.0
]
|
[0.62,0.382,0.964,0.46,0.269,0.497,0.514,0.873,0.292,0.454,0.245,0.711,0.778,0.636,0.893,0.99,0.363,0.955,0.628,0.963,1.0,0.676,0.638,0.634,0.336,0.293,0.292,0.275,0.253,0.22,0.2,0.192,0.189,0.186,0.186,0.185,0.181,0.176,0.158,0.154]
|
COD
|
2229261
|
Cs2Pd3Se6U
|
data_[Cs16U8Pd24Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [10.1034]
_cell_length_b [15.5046]
_cell_length_c [17.5503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Cs2U(PdSe2)3]
_chemical_formula_sum '[Cs16 U8 Pd24 Se48]'
_cell_volume [2749.2400]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0000 0.1987 0.5000 1.0
Cs Cs1 8 0.2500 0.2500 0.2500 1.0
U U2 8 0.0000 0.0000 0.1668 1.0
Pd Pd3 16 0.1631 0.0000 0.3417 1.0
Pd Pd4 8 0.1735 0.0000 0.0000 1.0
Se Se5 32 0.1916 0.1100 0.0998 1.0
Se Se6 16 0.0000 0.1075 0.3000 1.0
]
|
[0.829,0.886,0.983,0.886,0.53,0.259,0.63,0.616,0.732,0.783,0.975,0.706,0.53,0.887,0.885,0.835,0.885,0.675,0.991,0.545,1.0,0.521,0.474,0.448,0.447,0.395,0.364,0.351,0.304,0.231,0.225,0.159,0.111,0.095,0.088,0.085,0.082,0.075,0.064,0.063]
|
COD
|
2208541
|
C6H12
|
data_[H48C24]
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 [5.3934]
_cell_length_b [11.1439]
_cell_length_c [10.4235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7921]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C]
_chemical_formula_sum '[H48 C24]'
_cell_volume [577.5692]
_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
[
H H0 4 0.0063 0.6062 0.3656 1.0
H H1 4 0.0642 0.6238 0.8788 1.0
H H2 4 0.0834 0.1677 0.0205 1.0
H H3 4 0.1052 0.0938 0.7837 1.0
H H4 4 0.1083 0.7051 0.7605 1.0
H H5 4 0.2688 0.1633 0.3946 1.0
H H6 4 0.2706 0.6010 0.1582 1.0
H H7 4 0.3319 0.5251 0.6437 1.0
H H8 4 0.3719 0.2043 0.6862 1.0
H H9 4 0.4726 0.5141 0.1260 1.0
H H10 4 0.4750 0.7457 0.0789 1.0
H H11 4 0.4967 0.5781 0.3855 1.0
C C12 4 0.0278 0.1615 0.7150 1.0
C C13 4 0.1457 0.1445 0.1182 1.0
C C14 4 0.2456 0.2478 0.7153 1.0
C C15 4 0.3860 0.0591 0.1642 1.0
C C16 4 0.3999 0.1913 0.3551 1.0
C C17 4 0.4619 0.5826 0.1790 1.0
]
|
[0.296,0.454,0.533,0.338,0.489,0.498,0.346,0.313,0.616,0.357,0.603,0.426,0.309,0.411,0.325,0.272,0.384,0.702,0.809,0.674,1.0,0.434,0.343,0.339,0.336,0.257,0.253,0.244,0.243,0.235,0.185,0.184,0.173,0.172,0.17,0.169,0.158,0.156,0.153,0.149]
|
COD
|
2235635
|
C9H9N3
|
data_[H36C36N12]
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 [13.7966]
_cell_length_b [3.9648]
_cell_length_c [14.0700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C3N]
_chemical_formula_sum '[H36 C36 N12]'
_cell_volume [763.8389]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0220 0.0192 0.7995 1.0
H H1 4 0.0375 0.7219 0.4510 1.0
H H2 4 0.1422 0.6535 0.1084 1.0
H H3 4 0.1558 0.2029 0.2464 1.0
H H4 4 0.2907 0.7095 0.2017 1.0
H H5 4 0.3044 0.1700 0.3428 1.0
H H6 4 0.4430 0.5640 0.7210 1.0
H H7 4 0.4462 0.6300 0.4081 1.0
H H8 4 0.4950 0.0900 0.6069 1.0
C C9 4 0.0823 0.0330 0.8399 1.0
C C10 4 0.0916 0.6087 0.4297 1.0
C C11 4 0.1625 0.1983 0.8083 1.0
C C12 4 0.1802 0.5882 0.4905 1.0
C C13 4 0.1942 0.7297 0.5843 1.0
C C14 4 0.2507 0.2198 0.8657 1.0
C C15 4 0.2614 0.0780 0.9584 1.0
C C16 4 0.2810 0.6982 0.6389 1.0
C C17 4 0.3585 0.5229 0.6007 1.0
N N18 4 0.3507 0.1093 0.0137 1.0
N N19 4 0.4455 0.0041 0.1583 1.0
N N20 4 0.4787 0.7231 0.3635 1.0
]
|
[0.537,0.529,0.106,0.564,0.52,0.283,0.641,0.583,0.141,0.38,0.502,0.556,0.508,0.43,0.166,0.3,0.792,0.59,0.538,0.693,1.0,0.877,0.814,0.373,0.281,0.221,0.169,0.156,0.152,0.13,0.123,0.123,0.119,0.118,0.096,0.096,0.094,0.086,0.074,0.066]
|
COD
|
2229727
|
C7H7NO2S
|
data_[H28C28S4N4O8]
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 [6.7545]
_cell_length_b [16.6940]
_cell_length_c [8.1042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7SNO2]
_chemical_formula_sum '[H28 C28 S4 N4 O8]'
_cell_volume [786.4238]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0080 0.6515 0.2850 1.0
H H1 4 0.0729 0.0067 0.3373 1.0
H H2 4 0.1203 0.2475 0.0568 1.0
H H3 4 0.3911 0.6668 0.7398 1.0
H H4 4 0.3921 0.1947 0.9869 1.0
H H5 4 0.4125 0.5832 0.6621 1.0
H H6 4 0.4200 0.1059 0.6225 1.0
C C7 4 0.0988 0.1402 0.1781 1.0
C C8 4 0.1741 0.5024 0.7933 1.0
C C9 4 0.1743 0.1951 0.0863 1.0
C C10 4 0.2127 0.0654 0.2041 1.0
C C11 4 0.2603 0.5762 0.8227 1.0
C C12 4 0.3287 0.1653 0.0463 1.0
C C13 4 0.4258 0.6112 0.7708 1.0
S S14 4 0.3967 0.0689 0.1145 1.0
N N15 4 0.1854 0.6319 0.9203 1.0
O O16 4 0.0442 0.6099 0.9632 1.0
O O17 4 0.2693 0.6989 0.9578 1.0
]
|
[0.207,0.296,0.184,0.371,0.481,0.583,0.447,0.245,0.78,0.308,0.631,0.313,0.6,0.394,0.61,0.419,0.47,0.362,0.638,0.698,1.0,0.563,0.537,0.471,0.42,0.396,0.313,0.186,0.18,0.164,0.158,0.131,0.123,0.115,0.114,0.104,0.104,0.101,0.094,0.091]
|
COD
|
2103456
|
ErK2O12P3Ti
|
data_[K8Er4.0Ti4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
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 [P2_13]
_cell_length_a [10.1053]
_cell_length_b [10.1053]
_cell_length_c [10.1053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2ErTi(PO4)3]
_chemical_formula_sum '[K8 Er4.0 Ti4 P12 O48]'
_cell_volume [1031.9238]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0453 0.5453 0.9547 1.0
K K1 4 0.1809 0.8191 0.3191 1.0
Er Er2 4 0.1670 0.1670 0.1670 0.583
Ti Ti3 4 0.1670 0.1670 0.1670 0.417
Er Er4 4 0.1004 0.3996 0.6004 0.417
Ti Ti5 4 0.1004 0.3996 0.6004 0.583
P P6 12 0.0158 0.7116 0.6264 1.0
O O7 12 0.0052 0.5669 0.2705 1.0
O O8 12 0.0150 0.5673 0.6693 1.0
O O9 12 0.0476 0.2977 0.7669 1.0
O O10 12 0.0993 0.3452 0.2408 1.0
]
|
[0.31,0.31,0.368,0.368,0.487,0.487,0.539,0.692,0.692,0.708,0.708,0.218,0.519,0.896,0.368,0.789,0.896,0.368,0.623,0.498,1.0,0.875,0.679,0.678,0.606,0.592,0.535,0.524,0.519,0.511,0.51,0.431,0.417,0.41,0.408,0.406,0.405,0.391,0.388,0.386]
|
COD
|
2238996
|
C18H16O2S2
|
data_[H64C72S8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1330]
_cell_length_b [27.3180]
_cell_length_c [5.5402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H8C9SO]
_chemical_formula_sum '[H64 C72 S8 O8]'
_cell_volume [1533.6010]
_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 0.0002 0.0126 0.2311 1.0
H H1 8 0.0005 0.0699 0.2479 1.0
H H2 8 0.0463 0.6231 0.1820 1.0
H H3 8 0.1043 0.0394 0.3938 1.0
H H4 8 0.1115 0.1738 0.8011 1.0
H H5 8 0.1746 0.1192 0.3381 1.0
H H6 8 0.1787 0.6828 0.7931 1.0
H H7 8 0.1917 0.5601 0.2247 1.0
C C8 8 0.0049 0.2001 0.5393 1.0
C C9 8 0.0549 0.0412 0.2462 1.0
C C10 8 0.0930 0.6601 0.4857 1.0
C C11 8 0.1010 0.2010 0.7021 1.0
C C12 8 0.1016 0.6225 0.3159 1.0
C C13 8 0.1801 0.6579 0.6786 1.0
C C14 8 0.1888 0.5847 0.3405 1.0
C C15 8 0.2266 0.0829 0.0376 1.0
C C16 8 0.2311 0.1198 0.2059 1.0
S S17 4 0.0072 0.7500 0.6660 1.0
S S18 4 0.2086 0.2500 0.7417 1.0
O O19 8 0.1436 0.0435 0.0468 1.0
]
|
[0.624,0.626,0.412,0.267,0.346,0.837,0.541,0.181,0.603,0.072,0.96,0.47,0.206,0.417,0.718,0.474,0.207,0.768,0.782,0.549,1.0,0.992,0.551,0.455,0.43,0.406,0.367,0.359,0.345,0.31,0.253,0.209,0.205,0.163,0.154,0.154,0.148,0.146,0.143,0.138]
|
COD
|
2237362
|
C16H16N2O4
|
data_[H16C16N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6311]
_cell_length_b [5.0435]
_cell_length_c [15.2957]
_cell_angle_alpha [89.0910]
_cell_angle_beta [83.3150]
_cell_angle_gamma [85.9560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C8NO2]
_chemical_formula_sum '[H16 C16 N2 O4]'
_cell_volume [353.9380]
_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 0.0068 0.4226 0.7156 1.0
H H1 2 0.0709 0.4248 0.8433 1.0
H H2 2 0.1258 0.5780 0.4240 1.0
H H3 2 0.1517 0.7304 0.9796 1.0
H H4 2 0.2913 0.4402 0.9636 1.0
H H5 2 0.3184 0.0495 0.6352 1.0
H H6 2 0.4677 0.0900 0.8411 1.0
H H7 2 0.4688 0.2595 0.4643 1.0
C C8 2 0.1112 0.5513 0.9649 1.0
C C9 2 0.1326 0.4493 0.3002 1.0
C C10 2 0.1707 0.2534 0.1482 1.0
C C11 2 0.2105 0.4507 0.3838 1.0
C C12 2 0.2541 0.2639 0.2385 1.0
C C13 2 0.4155 0.2616 0.4075 1.0
C C14 2 0.4584 0.9234 0.6519 1.0
C C15 2 0.4643 0.0737 0.2635 1.0
N N16 2 0.0113 0.5534 0.8786 1.0
O O17 2 0.2682 0.0683 0.0979 1.0
O O18 2 0.4041 0.1108 0.7934 1.0
]
|
[0.281,0.322,0.232,0.489,0.608,0.206,0.207,0.348,0.499,0.507,0.276,0.129,0.53,0.428,0.45,0.546,0.9,0.492,0.236,0.668,1.0,0.737,0.418,0.252,0.213,0.168,0.165,0.157,0.135,0.133,0.13,0.109,0.101,0.088,0.074,0.073,0.072,0.072,0.065,0.062]
|
COD
|
2241059
|
CaIrO3
|
data_[Ca4Ir4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1466]
_cell_length_b [9.8690]
_cell_length_c [7.3019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaIrO3]
_chemical_formula_sum '[Ca4 Ir4 O12]'
_cell_volume [226.7517]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2498 0.7500 1.0
Ir Ir1 4 0.0000 0.0000 0.0000 1.0
O O2 8 0.0000 0.3724 0.0505 1.0
O O3 4 0.0000 0.0756 0.2500 1.0
]
|
[0.926,0.998,0.75,0.873,0.863,0.84,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.906,0.733,0.559,0.062,0.061,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2105805
|
LaNaS2
|
data_[Na2La2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8766]
_cell_length_b [5.8766]
_cell_length_c [5.8766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaLaS2]
_chemical_formula_sum '[Na2 La2 S4]'
_cell_volume [202.9450]
_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
[
La La0 4 0.0000 0.0000 0.0000 0.5
Na Na1 4 0.0000 0.0000 0.0000 0.5
S S2 4 0.0000 0.0000 0.5000 1.0
]
|
[0.6,0.703,0.6,0.774,0.292,0.954,0.954,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.809,0.633,0.5,0.441,0.419,0.325,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2227554
|
C6H9ClN2
|
data_[H18C12N4Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5210]
_cell_length_b [7.3111]
_cell_length_c [7.9854]
_cell_angle_alpha [88.3830]
_cell_angle_beta [77.5630]
_cell_angle_gamma [85.7250]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C6N2Cl]
_chemical_formula_sum '[H18 C12 N4 Cl2]'
_cell_volume [370.7122]
_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 0.0407 0.6400 0.6263 1.0
H H1 2 0.1141 0.7093 0.0443 1.0
H H2 2 0.2003 0.1828 0.0134 1.0
H H3 2 0.2085 0.6102 0.1904 1.0
H H4 2 0.3958 0.2440 0.3976 1.0
H H5 2 0.4009 0.8890 0.6496 1.0
H H6 2 0.4063 0.2716 0.0304 1.0
H H7 2 0.4118 0.1352 0.8813 1.0
H H8 2 0.4482 0.7802 0.4776 1.0
C C9 2 0.0872 0.6828 0.1664 1.0
C C10 2 0.1006 0.4243 0.7856 1.0
C C11 2 0.1347 0.5776 0.6841 1.0
C C12 2 0.3287 0.2301 0.9511 1.0
C C13 2 0.3400 0.6216 0.6850 1.0
C C14 2 0.4589 0.7754 0.5957 1.0
N N15 2 0.2797 0.3822 0.8426 1.0
N N16 2 0.4284 0.5017 0.7812 1.0
Cl Cl17 2 0.0535 0.8956 0.2823 1.0
]
|
[0.264,0.371,0.253,0.286,0.311,0.231,0.294,0.588,0.332,0.624,0.186,0.326,0.349,0.344,0.485,0.178,0.394,0.267,0.495,0.409,1.0,0.687,0.514,0.441,0.42,0.377,0.351,0.275,0.242,0.241,0.236,0.203,0.196,0.186,0.175,0.166,0.161,0.158,0.144,0.144]
|
COD
|
2228157
|
C16H16Cl3N8NdO20
|
data_[Nd8H128C128N64Cl24O160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [15.3804]
_cell_length_b [15.3804]
_cell_length_c [22.9843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [NdH16C16N8Cl3O20]
_chemical_formula_sum '[Nd8 H128 C128 N64 Cl24 O160]'
_cell_volume [5437.0903]
_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
[
Nd Nd0 8 0.0000 0.0000 0.2500 1.0
H H1 32 0.0260 0.1920 0.4676 1.0
H H2 32 0.0264 0.1011 0.3870 1.0
H H3 32 0.1025 0.1845 0.1840 1.0
H H4 32 0.1298 0.6797 0.6435 1.0
C C5 32 0.0270 0.2162 0.4295 1.0
C C6 32 0.0272 0.1624 0.3819 1.0
C C7 32 0.0604 0.2111 0.1596 1.0
C C8 32 0.0762 0.2083 0.6140 1.0
N N9 32 0.0155 0.1696 0.6479 1.0
N N10 32 0.0283 0.1964 0.3276 1.0
Cl Cl11 16 0.2254 0.2254 0.7500 1.0
Cl Cl12 8 0.0000 0.0000 0.0000 1.0
O O13 32 0.0039 0.0757 0.5363 1.0
O O14 32 0.0303 0.0919 0.6680 1.0
O O15 32 0.0334 0.1469 0.2818 1.0
O O16 32 0.1477 0.2328 0.7747 1.0
O O17 32 0.2105 0.2477 0.4627 1.0
]
|
[0.31,0.561,0.593,0.545,0.934,0.471,0.961,0.721,0.346,0.83,0.25,0.901,0.154,0.884,0.856,0.987,0.274,0.827,0.796,0.8,1.0,0.965,0.323,0.322,0.313,0.285,0.284,0.269,0.267,0.256,0.236,0.22,0.191,0.191,0.173,0.159,0.152,0.149,0.144,0.143]
|
COD
|
2230511
|
C4H3Cl2NS
|
data_[H12C16S4N4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.2430]
_cell_length_b [17.1510]
_cell_length_c [9.1640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4SNCl2]
_chemical_formula_sum '[H12 C16 S4 N4 Cl8]'
_cell_volume [662.1610]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0443 0.1886 0.0340 1.0
H H1 4 0.1761 0.1119 0.9703 1.0
H H2 4 0.3078 0.7361 0.1615 1.0
C C3 4 0.0159 0.6382 0.5089 1.0
C C4 4 0.2262 0.6502 0.6483 1.0
C C5 4 0.3450 0.7162 0.7087 1.0
C C6 4 0.4619 0.1400 0.6170 1.0
S S7 4 0.3422 0.5749 0.7652 1.0
N N8 4 0.4765 0.2111 0.6573 1.0
Cl Cl9 4 0.2025 0.5824 0.3810 1.0
Cl Cl10 4 0.2576 0.1099 0.4553 1.0
]
|
[0.306,0.44,0.261,0.678,0.278,0.475,0.272,0.842,0.768,0.253,0.445,0.97,0.534,0.638,0.955,0.477,0.456,0.386,0.323,0.918,1.0,0.799,0.465,0.409,0.316,0.275,0.274,0.217,0.206,0.204,0.194,0.165,0.146,0.138,0.133,0.132,0.131,0.127,0.121,0.12]
|
COD
|
2235027
|
C7H7N3O3
|
data_[H28C28N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.3020]
_cell_length_b [6.1012]
_cell_length_c [8.0318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H7C7(NO)3]
_chemical_formula_sum '[H28 C28 N12 O12]'
_cell_volume [798.8570]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0029 0.1007 0.3039 0.5
H H1 8 0.0055 0.6532 0.6292 0.5
H H2 8 0.0184 0.1975 0.1806 0.5
H H3 4 0.0832 0.7500 0.0163 1.0
H H4 4 0.1772 0.2500 0.3870 1.0
H H5 4 0.2160 0.2500 0.1033 1.0
H H6 4 0.2212 0.7500 0.0920 1.0
C C7 4 0.0142 0.7500 0.7249 1.0
C C8 4 0.1244 0.7500 0.9325 1.0
C C9 4 0.1351 0.7500 0.4785 1.0
C C10 4 0.1617 0.7500 0.6499 1.0
C C11 4 0.2063 0.7500 0.9776 1.0
C C12 4 0.2335 0.2500 0.3566 1.0
C C13 4 0.2437 0.7500 0.6886 1.0
N N14 4 0.1025 0.7500 0.7707 1.0
N N15 4 0.1109 0.2500 0.7837 1.0
N N16 4 0.1174 0.7500 0.3410 1.0
O O17 4 0.0602 0.2500 0.9001 1.0
O O18 4 0.0867 0.2500 0.6351 1.0
O O19 4 0.1859 0.2500 0.8147 1.0
]
|
[0.246,0.501,0.331,0.121,0.416,0.691,0.893,0.781,0.202,0.674,0.395,0.273,0.727,0.274,0.7,0.572,0.611,0.461,0.928,0.988,1.0,0.378,0.268,0.167,0.152,0.108,0.107,0.088,0.082,0.079,0.078,0.075,0.054,0.049,0.045,0.044,0.04,0.034,0.033,0.032]
|
COD
|
4102193
|
C6H4N3S2Se2
|
data_[H16C24Se8S8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
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 [3.7368]
_cell_length_b [14.0175]
_cell_length_c [12.7420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C6Se2S2N3]
_chemical_formula_sum '[H16 C24 Se8 S8 N12]'
_cell_volume [666.6081]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.7226 0.3801 1.0
H H1 4 0.0281 0.6500 0.8760 1.0
H H2 4 0.3637 0.2112 0.5901 1.0
H H3 4 0.3678 0.7037 0.3221 1.0
C C4 4 0.0521 0.6358 0.1982 1.0
C C5 4 0.0663 0.1375 0.4116 1.0
C C6 4 0.0715 0.2130 0.5843 1.0
C C7 4 0.2804 0.7058 0.2398 1.0
C C8 4 0.2853 0.7171 0.5658 1.0
Se Se9 4 0.3116 0.0614 0.9393 1.0
C C10 4 0.3975 0.7215 0.6759 1.0
Se Se11 4 0.4167 0.5174 0.8713 1.0
S S12 4 0.0898 0.0458 0.2206 1.0
S S13 4 0.3052 0.1254 0.7825 1.0
N N14 4 0.0528 0.7120 0.0267 1.0
N N15 4 0.2776 0.0737 0.4561 1.0
N N16 4 0.3894 0.6508 0.5022 1.0
]
|
[0.345,0.522,0.426,0.371,0.509,0.594,0.429,0.363,0.39,0.301,0.562,0.67,0.155,0.719,0.488,0.571,0.322,0.456,0.423,0.378,1.0,0.911,0.845,0.819,0.772,0.747,0.741,0.71,0.709,0.659,0.629,0.624,0.623,0.618,0.525,0.514,0.454,0.452,0.415,0.366]
|
COD
|
2020010
|
KS2Sm
|
data_[K3Sm3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1174]
_cell_length_b [4.1174]
_cell_length_c [21.8880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KSmS2]
_chemical_formula_sum '[K3 Sm3 S6]'
_cell_volume [321.3534]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1.0
Sm Sm1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2352 1.0
]
|
[0.763,0.753,0.776,0.912,0.873,0.36,0.88,0.508,0.955,0.571,0.723,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.689,0.685,0.368,0.269,0.265,0.195,0.165,0.128,0.123,0.078,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2224021
|
C3H6Cl2HgN
|
data_[Hg8H48C24N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.2518]
_cell_length_b [8.8244]
_cell_length_c [14.7531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HgH6C3NCl2]
_chemical_formula_sum '[Hg8 H48 C24 N8 Cl16]'
_cell_volume [1204.4665]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.0000 0.2708 0.0146 1.0
H H1 16 0.0849 0.4795 0.1763 1.0
H H2 16 0.1296 0.0850 0.1754 1.0
H H3 16 0.2157 0.2385 0.1754 1.0
C C4 16 0.1292 0.1886 0.1975 1.0
C C5 8 0.0000 0.4265 0.1983 1.0
N N6 8 0.0000 0.2682 0.1631 1.0
Cl Cl7 8 0.0000 0.1913 0.6347 1.0
Cl Cl8 8 0.2094 0.5000 0.0000 1.0
]
|
[0.31,0.641,0.657,0.622,0.549,0.534,0.518,0.339,0.657,0.78,0.733,0.518,0.741,0.339,0.531,0.989,0.78,0.705,0.881,0.756,1.0,0.611,0.597,0.596,0.515,0.503,0.494,0.455,0.439,0.427,0.421,0.401,0.401,0.393,0.387,0.352,0.345,0.339,0.335,0.299]
|
COD
|
2231138
|
C10H6Br2O
|
data_[H24C40Br8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.1225]
_cell_length_b [14.4441]
_cell_length_c [16.0490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H6C10Br2O]
_chemical_formula_sum '[H24 C40 Br8 O4]'
_cell_volume [955.6506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0115 0.5938 0.6113 1.0
H H1 4 0.0772 0.2861 0.9770 1.0
H H2 4 0.0921 0.1552 0.3954 1.0
H H3 4 0.2129 0.4905 0.7745 1.0
H H4 4 0.2230 0.0219 0.3244 1.0
H H5 4 0.2263 0.1711 0.5301 1.0
C C6 4 0.0379 0.9510 0.0474 1.0
C C7 4 0.0428 0.0408 0.9184 1.0
C C8 4 0.0522 0.5326 0.4976 1.0
C C9 4 0.0601 0.4464 0.3682 1.0
C C10 4 0.1882 0.4066 0.8756 1.0
C C11 4 0.2042 0.1080 0.4223 1.0
C C12 4 0.2132 0.8828 0.0024 1.0
C C13 4 0.2149 0.9713 0.8798 1.0
C C14 4 0.2270 0.6034 0.4551 1.0
C C15 4 0.2282 0.5149 0.3302 1.0
Br Br16 4 0.0403 0.8110 0.6804 1.0
Br Br17 4 0.0688 0.8427 0.1977 1.0
O O18 4 0.1998 0.3202 0.0029 1.0
]
|
[0.276,0.322,0.366,0.415,0.278,0.278,0.352,0.352,0.239,0.372,0.303,0.303,0.426,0.494,0.255,0.494,0.434,0.183,0.427,0.594,1.0,0.935,0.805,0.711,0.706,0.694,0.69,0.684,0.674,0.651,0.607,0.564,0.436,0.401,0.399,0.368,0.355,0.352,0.345,0.337]
|
COD
|
2219767
|
C2H7NaO4S2
|
data_[Na4H28C8S8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [23.4301]
_cell_length_b [5.0324]
_cell_length_c [6.1254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NaH7C2(SO2)2]
_chemical_formula_sum '[Na4 H28 C8 S8 O16]'
_cell_volume [722.2437]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2356 0.8309 0.1658 1.0
H H1 4 0.0154 0.1458 0.1813 1.0
H H2 4 0.0756 0.0166 0.8509 1.0
H H3 4 0.0829 0.7827 0.5039 1.0
H H4 4 0.0846 0.7169 0.9900 1.0
H H5 4 0.0920 0.4830 0.6431 1.0
H H6 4 0.1626 0.2465 0.0332 1.0
H H7 4 0.1741 0.3098 0.2595 1.0
C C8 4 0.0680 0.8051 0.8424 1.0
C C9 4 0.0994 0.6946 0.6517 1.0
S S10 4 0.0083 0.2535 0.3298 1.0
S S11 4 0.1741 0.7542 0.6668 1.0
O O12 4 0.1641 0.1737 0.1717 1.0
O O13 4 0.1824 0.0402 0.6710 1.0
O O14 4 0.1948 0.6245 0.8649 1.0
O O15 4 0.1981 0.6264 0.4720 1.0
]
|
[0.166,0.324,0.084,0.405,0.168,0.872,0.872,0.429,0.399,0.432,0.253,0.495,0.861,0.861,0.432,0.638,0.638,0.432,0.845,0.526,1.0,0.827,0.565,0.553,0.42,0.41,0.402,0.379,0.353,0.346,0.29,0.234,0.222,0.221,0.205,0.202,0.202,0.199,0.182,0.182]
|
COD
|
2244157
|
B12H10O26Rb6
|
data_[Rb12B24H20O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.2510]
_cell_length_b [13.3950]
_cell_length_c [12.3680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Rb3B6H5O13]
_chemical_formula_sum '[Rb12 B24 H20 O52]'
_cell_volume [1532.6072]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0311 0.7453 0.2694 1.0
Rb Rb1 2 0.0000 0.0000 0.5000 1.0
Rb Rb2 2 0.0000 0.5000 0.5000 1.0
B B3 8 0.1837 0.1044 0.1040 1.0
B B4 8 0.2413 0.5001 0.2399 1.0
B B5 4 0.0000 0.0000 0.2081 1.0
B B6 4 0.2103 0.2614 0.0000 1.0
H H7 8 0.0162 0.9016 0.0133 0.5
H H8 8 0.1165 0.9568 0.0425 0.5
H H9 8 0.1880 0.4109 0.1437 1.0
H H10 8 0.2023 0.4005 0.0518 0.5
O O11 8 0.0397 0.0863 0.1437 1.0
O O12 8 0.1224 0.9689 0.2796 1.0
O O13 8 0.1325 0.4615 0.1768 1.0
O O14 8 0.2048 0.5653 0.3193 1.0
O O15 8 0.2056 0.2143 0.0968 1.0
O O16 4 0.1059 0.9074 0.0000 1.0
O O17 4 0.2097 0.0572 0.0000 1.0
O O18 4 0.2199 0.3643 0.0000 1.0
]
|
[0.432,0.306,0.296,0.531,0.501,0.463,0.321,0.557,0.337,0.708,0.685,0.416,0.159,0.319,0.38,0.259,0.458,0.251,0.393,0.996,1.0,0.85,0.712,0.586,0.518,0.481,0.467,0.435,0.362,0.353,0.333,0.329,0.317,0.305,0.304,0.301,0.292,0.281,0.259,0.253]
|
COD
|
2012856
|
Fe7H4O24P6
|
data_[Fe7P6H4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [P-1]
_cell_length_a [6.5280]
_cell_length_b [7.9560]
_cell_length_c [9.5010]
_cell_angle_alpha [104.0300]
_cell_angle_beta [109.1700]
_cell_angle_gamma [101.6600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe7P6(HO6)4]
_chemical_formula_sum '[Fe7 P6 H4 O24]'
_cell_volume [430.2872]
_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
[
Fe Fe0 2 0.0491 0.7152 0.5159 1.0
Fe Fe1 2 0.2772 0.8133 0.2808 1.0
Fe Fe2 2 0.3873 0.4550 0.1120 1.0
Fe Fe3 1 0.0000 0.0000 0.0000 1.0
P P4 2 0.0853 0.5817 0.8277 1.0
P P5 2 0.2285 0.1448 0.7772 1.0
P P6 2 0.4121 0.2307 0.3733 1.0
H H7 2 0.1630 0.9016 0.7876 1.0
H H8 2 0.3285 0.2570 0.5485 1.0
O O9 2 0.0196 0.1730 0.6632 1.0
O O10 2 0.0557 0.5458 0.6549 1.0
O O11 2 0.1098 0.7819 0.9059 1.0
O O12 2 0.1257 0.5392 0.1668 1.0
O O13 2 0.2098 0.9392 0.7238 1.0
O O14 2 0.2267 0.1886 0.9442 1.0
O O15 2 0.2687 0.0514 0.2394 1.0
O O16 2 0.2701 0.2904 0.4700 1.0
O O17 2 0.3000 0.5378 0.9140 1.0
O O18 2 0.3767 0.7900 0.5082 1.0
O O19 2 0.4491 0.2491 0.7721 1.0
O O20 2 0.4774 0.3805 0.3099 1.0
]
|
[0.328,0.332,0.637,0.636,0.645,0.397,0.766,0.693,0.54,0.711,0.712,0.669,0.469,0.667,0.379,0.578,0.31,0.672,0.693,0.323,1.0,0.626,0.619,0.595,0.409,0.4,0.374,0.323,0.321,0.318,0.317,0.304,0.302,0.302,0.302,0.291,0.284,0.282,0.277,0.275]
|
COD
|
2206093
|
Cl3F10K3Sn5
|
data_[K12Sn20Cl12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3051]
_cell_length_b [19.0324]
_cell_length_c [20.7335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K3Sn5Cl3F10]
_chemical_formula_sum '[K12 Sn20 Cl12 F40]'
_cell_volume [1698.8280]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.4422 0.6607 1.0
K K1 4 0.0000 0.0000 0.0000 1.0
Sn Sn2 8 0.0000 0.1290 0.6482 1.0
Sn Sn3 8 0.0000 0.3282 0.0014 1.0
Sn Sn4 4 0.0000 0.2047 0.2500 1.0
Cl Cl5 8 0.0000 0.1829 0.1150 1.0
Cl Cl6 4 0.0000 0.4234 0.2500 1.0
F F7 8 0.0000 0.0257 0.6279 1.0
F F8 8 0.0000 0.1414 0.5383 1.0
F F9 8 0.0000 0.3770 0.1008 1.0
F F10 8 0.0000 0.4271 0.5327 1.0
F F11 4 0.0000 0.0978 0.2500 1.0
F F12 4 0.0000 0.3259 0.7500 1.0
]
|
[0.667,0.648,0.42,0.478,0.588,0.545,0.925,0.646,0.286,0.71,0.654,0.937,0.439,0.771,0.803,0.784,0.937,0.368,0.727,0.565,1.0,0.745,0.638,0.555,0.528,0.508,0.506,0.484,0.483,0.471,0.447,0.412,0.41,0.401,0.332,0.323,0.32,0.315,0.303,0.303]
|
COD
|
2221198
|
C24H30Cl2CuN12O8S12
|
data_[Cu3H90C72S36N36Cl6O24]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.5455]
_cell_length_b [10.5455]
_cell_length_c [33.7280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CuH30C24S12N12(ClO4)2]
_chemical_formula_sum '[Cu3 H90 C72 S36 N36 Cl6 O24]'
_cell_volume [3248.2958]
_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
[
Cu Cu0 3 -0.0000 0.0000 0.5000 1.0
H H1 18 0.0021 0.4135 0.8473 1.0
H H2 18 0.0262 0.2649 0.3163 1.0
H H3 18 0.0354 0.6125 0.9382 1.0
H H4 18 0.0509 0.2498 0.6946 1.0
H H5 18 0.0726 0.1968 0.3508 1.0
C C6 18 0.0097 0.5129 0.7489 1.0
C C7 18 0.0099 0.7300 0.4670 1.0
C C8 18 0.0115 0.7120 0.2969 1.0
C C9 18 0.0452 0.4670 0.0061 1.0
S S10 18 0.0220 0.2793 0.8997 1.0
S S11 18 0.0524 0.2350 0.0425 1.0
N N12 18 0.0463 0.1867 0.5359 1.0
N N13 18 0.0797 0.8519 0.5662 1.0
Cl Cl14 6 0.0000 0.0000 0.2068 1.0
O O15 18 0.0266 0.1396 0.8046 1.0
O O16 6 0.0000 0.0000 0.2502 1.0
]
|
[0.591,0.367,0.799,0.373,0.856,0.916,0.577,0.669,0.418,0.553,0.338,0.591,0.783,0.56,0.411,0.833,0.489,0.418,0.947,0.231,1.0,0.883,0.683,0.462,0.35,0.33,0.328,0.306,0.229,0.227,0.224,0.196,0.196,0.179,0.169,0.167,0.165,0.162,0.15,0.148]
|
COD
|
2218390
|
C8H5BrMoO3W
|
data_[Mo8H40W8C64Br8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [11.9375]
_cell_length_b [11.9375]
_cell_length_c [15.5460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [MoH5WC8BrO3]
_chemical_formula_sum '[Mo8 H40 W8 C64 Br8 O24]'
_cell_volume [2215.3657]
_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
[
Mo Mo0 8 0.2018 0.2648 0.1480 1.0
H H1 8 0.0043 0.1378 0.1004 1.0
H H2 8 0.0532 0.8692 0.7805 1.0
H H3 8 0.0569 0.6641 0.8455 1.0
H H4 8 0.1245 0.1849 0.9778 1.0
H H5 8 0.1443 0.6874 0.9943 1.0
W W6 8 0.1003 0.8552 0.3963 1.0
C C7 8 0.0797 0.8465 0.8354 1.0
C C8 8 0.0819 0.7316 0.8715 1.0
C C9 8 0.0831 0.1271 0.0976 1.0
C C10 8 0.0833 0.3276 0.2234 1.0
C C11 8 0.0937 0.3320 0.5878 1.0
C C12 8 0.1306 0.7467 0.9549 1.0
C C13 8 0.1507 0.1533 0.0302 1.0
C C14 8 0.2057 0.2132 0.7550 1.0
Br Br15 8 0.1125 0.1205 0.4036 1.0
O O16 8 0.0124 0.3598 0.5497 1.0
O O17 8 0.0161 0.3652 0.2660 1.0
O O18 8 0.1695 0.8052 0.1794 1.0
]
|
[0.254,0.332,0.33,0.476,0.172,0.515,0.755,0.172,0.545,0.545,0.407,0.349,0.384,0.349,0.474,0.116,0.474,0.422,0.533,0.28,1.0,0.481,0.441,0.406,0.392,0.389,0.387,0.38,0.343,0.31,0.303,0.261,0.254,0.243,0.242,0.238,0.235,0.229,0.227,0.22]
|
COD
|
2100607
|
C16H10
|
data_[H20C32]
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 [8.6500]
_cell_length_b [3.8520]
_cell_length_c [15.3500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8]
_chemical_formula_sum '[H20 C32]'
_cell_volume [497.7410]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0367 0.0540 0.3017 1.0
H H1 4 0.0481 0.6915 0.9397 1.0
H H2 4 0.2071 0.6554 0.5959 1.0
H H3 4 0.2620 0.2285 0.7653 1.0
H H4 4 0.4450 0.6199 0.6935 1.0
C C5 4 0.1335 0.0420 0.3433 1.0
C C6 4 0.1403 0.6044 0.9264 1.0
C C7 4 0.2690 0.1718 0.3213 1.0
C C8 4 0.2838 0.6234 0.9906 1.0
C C9 4 0.2974 0.7350 0.5791 1.0
C C10 4 0.4164 0.1541 0.3825 1.0
C C11 4 0.4244 0.0041 0.4680 1.0
C C12 4 0.4397 0.7190 0.6376 1.0
]
|
[0.546,0.837,0.296,0.872,0.296,0.588,0.591,0.362,0.87,0.528,0.147,0.621,0.621,0.394,0.409,0.637,0.395,0.87,0.977,0.872,1.0,0.289,0.166,0.111,0.068,0.067,0.066,0.048,0.045,0.045,0.038,0.032,0.027,0.024,0.022,0.021,0.02,0.02,0.019,0.018]
|
COD
|
2207689
|
C12H12N4S2
|
data_[H24C24S4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7711]
_cell_length_b [9.7259]
_cell_length_c [9.8250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C6SN2]
_chemical_formula_sum '[H24 C24 S4 N8]'
_cell_volume [653.8887]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0086 0.0808 0.8892 1.0
H H1 4 0.2624 0.5244 0.9127 1.0
H H2 4 0.2701 0.6228 0.5864 1.0
H H3 4 0.2986 0.2093 0.4700 1.0
H H4 4 0.3015 0.2228 0.1957 1.0
H H5 4 0.3414 0.0047 0.0296 1.0
C C6 4 0.0519 0.0127 0.9646 1.0
C C7 4 0.2367 0.5618 0.4993 1.0
C C8 4 0.2461 0.5346 0.2219 1.0
C C9 4 0.2639 0.0065 0.5028 1.0
C C10 4 0.2855 0.1459 0.5355 1.0
C C11 4 0.2858 0.1844 0.6695 1.0
S S12 4 0.2216 0.6609 0.3388 1.0
N N13 4 0.2459 0.5851 0.0956 1.0
N N14 4 0.2659 0.0967 0.7643 1.0
]
|
[0.27,0.228,0.554,0.176,0.244,0.228,0.34,0.409,0.327,0.465,0.233,0.306,0.399,0.539,0.508,0.448,0.627,0.476,0.621,0.425,1.0,0.367,0.21,0.104,0.083,0.075,0.071,0.064,0.056,0.056,0.055,0.053,0.053,0.053,0.051,0.047,0.047,0.046,0.042,0.038]
|
COD
|
1544628
|
C7H4S3
|
data_[H16C28S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.0062]
_cell_length_b [10.7390]
_cell_length_c [17.2792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C7S3]
_chemical_formula_sum '[H16 C28 S12]'
_cell_volume [735.9569]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2236 0.0316 0.5695 1.0
H H1 4 0.3019 0.1437 0.4584 1.0
H H2 4 0.4031 0.6685 0.5306 1.0
H H3 4 0.4375 0.1058 0.6929 1.0
C C4 4 0.2123 0.6841 0.2692 1.0
C C5 4 0.3074 0.6697 0.4112 1.0
C C6 4 0.3440 0.1064 0.5746 1.0
C C7 4 0.3524 0.7372 0.3441 1.0
C C8 4 0.3920 0.1743 0.5083 1.0
C C9 4 0.4346 0.7144 0.4860 1.0
C C10 4 0.4693 0.1500 0.6480 1.0
S S11 4 0.0121 0.5435 0.2778 1.0
S S12 4 0.0978 0.5279 0.3981 1.0
S S13 4 0.2254 0.7394 0.1809 1.0
]
|
[0.396,0.311,0.541,0.309,0.279,0.461,0.266,0.654,0.275,0.259,0.637,0.298,0.57,0.371,0.54,0.3,0.566,0.544,0.289,0.689,1.0,0.951,0.946,0.851,0.797,0.768,0.599,0.591,0.59,0.589,0.585,0.56,0.514,0.512,0.454,0.433,0.42,0.401,0.373,0.345]
|
COD
|
2200524
|
C13H18N4O3
|
data_[H72C52N16O12]
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 [16.5784]
_cell_length_b [7.1077]
_cell_length_c [12.1751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H18C13N4O3]
_chemical_formula_sum '[H72 C52 N16 O12]'
_cell_volume [1428.0994]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0367 0.3650 0.8282 1.0
H H1 8 0.0441 0.0130 0.3369 1.0
H H2 8 0.0693 0.3034 0.4362 1.0
H H3 8 0.0823 0.4978 0.9906 1.0
H H4 8 0.0985 0.0710 0.9241 1.0
H H5 8 0.1082 0.0789 0.6367 1.0
H H6 8 0.1652 0.2845 0.2587 1.0
H H7 8 0.1986 0.2164 0.7666 1.0
H H8 8 0.2185 0.4406 0.0404 1.0
C C9 8 0.0880 0.4304 0.4240 1.0
C C10 8 0.1630 0.0778 0.6260 1.0
C C11 8 0.1764 0.4239 0.4038 1.0
C C12 8 0.2024 0.3401 0.3108 1.0
C C13 8 0.2167 0.1607 0.7044 1.0
C C14 8 0.2351 0.4971 0.9774 1.0
C C15 4 0.0000 0.4118 0.2500 1.0
N N16 8 0.0371 0.4865 0.8338 1.0
N N17 8 0.1856 0.0038 0.0356 1.0
O O18 8 0.0569 0.0924 0.8700 1.0
O O19 4 0.0000 0.2368 0.2500 1.0
]
|
[0.644,0.34,0.239,0.26,0.226,0.303,0.351,0.29,0.598,0.626,0.293,0.809,0.475,0.903,0.733,0.446,0.492,0.174,0.463,0.708,1.0,0.817,0.663,0.57,0.526,0.342,0.266,0.257,0.252,0.237,0.205,0.205,0.166,0.156,0.151,0.139,0.124,0.118,0.112,0.101]
|
COD
|
2208474
|
C7H10N2O2
|
data_[H40C28N8O8]
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 [7.1040]
_cell_length_b [15.2244]
_cell_length_c [7.4511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C7(NO)2]
_chemical_formula_sum '[H40 C28 N8 O8]'
_cell_volume [742.9157]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1307 0.6334 0.5636 1.0
H H1 4 0.1699 0.5784 0.0380 1.0
H H2 4 0.1790 0.7379 0.3470 1.0
H H3 4 0.1833 0.2486 0.0843 1.0
H H4 4 0.2360 0.1226 0.3834 1.0
H H5 4 0.2773 0.5313 0.9127 1.0
H H6 4 0.3040 0.7305 0.0670 1.0
H H7 4 0.3709 0.6192 0.6676 1.0
H H8 4 0.4083 0.5623 0.1334 1.0
H H9 4 0.4210 0.7219 0.4487 1.0
C C10 4 0.2002 0.1906 0.6181 1.0
C C11 4 0.2253 0.0724 0.7810 1.0
C C12 4 0.2284 0.1239 0.5077 1.0
C C13 4 0.2349 0.0132 0.9418 1.0
C C14 4 0.2590 0.6357 0.5463 1.0
C C15 4 0.2785 0.5389 0.0442 1.0
C C16 4 0.2940 0.7232 0.4699 1.0
N N17 4 0.1979 0.1583 0.7883 1.0
N N18 4 0.2444 0.0481 0.6114 1.0
O O19 4 0.2305 0.0391 0.0935 1.0
O O20 4 0.2502 0.5708 0.3989 1.0
]
|
[0.624,0.129,0.707,0.382,0.5,0.254,0.33,0.772,0.175,0.33,0.208,0.384,0.795,0.276,0.65,0.811,0.295,0.703,0.287,0.998,1.0,0.671,0.558,0.473,0.471,0.446,0.444,0.414,0.396,0.3,0.265,0.247,0.23,0.23,0.229,0.215,0.206,0.164,0.161,0.157]
|
COD
|
2215550
|
C12H24N3O12Tb
|
data_[Tb3H72C36N9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
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 [R3]
_cell_length_a [16.5400]
_cell_length_b [16.5400]
_cell_length_c [5.9554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TbH24C12(NO4)3]
_chemical_formula_sum '[Tb3 H72 C36 N9 O36]'
_cell_volume [1410.9531]
_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
[
Tb Tb0 3 0.0000 0.0000 0.6338 1.0
H H1 9 0.0440 0.8100 0.2020 1.0
H H2 9 0.0651 0.1653 0.8540 1.0
H H3 9 0.0693 0.2627 0.4817 1.0
H H4 9 0.0703 0.3527 0.4977 1.0
H H5 9 0.0863 0.6997 0.0017 1.0
H H6 9 0.1118 0.0143 0.0376 1.0
H H7 9 0.1483 0.3527 0.3657 1.0
H H8 9 0.1643 0.7207 0.5677 1.0
C C9 9 0.0077 0.4498 0.1691 1.0
C C10 9 0.1281 0.6876 0.9023 1.0
C C11 9 0.1632 0.1268 0.3916 1.0
C C12 9 0.1650 0.3438 0.7115 1.0
N N13 9 0.1564 0.7449 0.7028 1.0
O O14 9 0.0006 0.8519 0.5830 1.0
O O15 9 0.0200 0.1128 0.9043 1.0
O O16 9 0.0325 0.4967 0.5553 1.0
O O17 9 0.1196 0.0424 0.3289 1.0
]
|
[0.779,0.839,0.532,0.521,0.745,0.503,0.929,0.567,0.503,0.709,0.34,0.317,0.361,0.454,0.999,0.755,0.361,0.941,0.3,0.944,1.0,0.951,0.858,0.853,0.818,0.802,0.795,0.781,0.738,0.728,0.668,0.657,0.647,0.642,0.627,0.625,0.618,0.595,0.589,0.588]
|
COD
|
2016315
|
C16H24Cr2O8Sb4
|
data_[Cr4Sb8H48C32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1250]
_cell_length_b [11.3320]
_cell_length_c [10.1850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrSb2H12(C2O)4]
_chemical_formula_sum '[Cr4 Sb8 H48 C32 O16]'
_cell_volume [1338.6402]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2096 0.0000 0.8072 1.0
Sb Sb1 8 0.0592 0.1638 0.6564 1.0
H H2 8 0.0596 0.3954 0.6863 1.0
H H3 8 0.0630 0.1954 0.2013 1.0
H H4 8 0.1330 0.2536 0.3624 1.0
H H5 8 0.1340 0.3654 0.6031 1.0
H H6 8 0.1371 0.1138 0.3426 1.0
H H7 8 0.1898 0.3505 0.7795 1.0
C C8 8 0.0886 0.1845 0.3076 1.0
C C9 8 0.1187 0.3432 0.6852 1.0
C C10 8 0.1882 0.3830 0.0823 1.0
C C11 4 0.1517 0.0000 0.9467 1.0
C C12 4 0.2270 0.5000 0.3252 1.0
O O13 8 0.1248 0.3092 0.0119 1.0
O O14 4 0.1229 0.0000 0.0357 1.0
O O15 4 0.1833 0.5000 0.4003 1.0
]
|
[0.773,0.825,0.472,0.535,0.802,0.39,0.546,0.739,0.353,0.809,0.27,0.616,0.702,0.895,0.916,0.522,0.478,0.849,0.687,0.342,1.0,0.861,0.802,0.649,0.617,0.538,0.507,0.501,0.483,0.436,0.436,0.435,0.433,0.397,0.39,0.37,0.369,0.369,0.365,0.359]
|
COD
|
2239521
|
Cl6Cs3Sc
|
data_[Cs24Sc8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.3310]
_cell_length_b [7.9632]
_cell_length_c [12.7085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3ScCl6]
_chemical_formula_sum '[Cs24 Sc8 Cl48]'
_cell_volume [2624.1745]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0514 0.2502 0.9334 1.0
Cs Cs1 8 0.1528 0.3153 0.6450 1.0
Cs Cs2 8 0.1628 0.1896 0.3006 1.0
Sc Sc3 4 0.0000 0.2206 0.2500 1.0
Sc Sc4 4 0.2500 0.2500 0.0000 1.0
Cl Cl5 8 0.0541 0.0068 0.6892 1.0
Cl Cl6 8 0.0542 0.4431 0.1867 1.0
Cl Cl7 8 0.0559 0.2235 0.4277 1.0
Cl Cl8 8 0.1764 0.4350 0.9223 1.0
Cl Cl9 8 0.1840 0.0453 0.0369 1.0
Cl Cl10 8 0.2498 0.1187 0.8222 1.0
]
|
[0.81,0.513,0.251,0.705,0.965,0.639,0.718,0.157,0.793,0.808,0.821,0.461,0.77,0.896,0.339,0.793,0.733,0.392,0.952,0.353,1.0,0.908,0.863,0.789,0.577,0.514,0.506,0.483,0.406,0.373,0.364,0.364,0.357,0.343,0.308,0.294,0.278,0.27,0.268,0.268]
|
COD
|
2102135
|
C7H10O2
|
data_[H80C56O16]
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 [Pccn]
_cell_length_a [13.4270]
_cell_length_b [13.6890]
_cell_length_c [6.9460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H10C7O2]
_chemical_formula_sum '[H80 C56 O16]'
_cell_volume [1276.6901]
_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 0.0274 0.6106 0.2710 1.0
H H1 8 0.1143 0.0109 0.3970 1.0
H H2 8 0.1183 0.0431 0.1790 1.0
H H3 8 0.1239 0.6800 0.9590 1.0
H H4 8 0.1565 0.7492 0.2890 1.0
H H5 8 0.1599 0.6117 0.5790 1.0
H H6 8 0.1727 0.1811 0.8790 1.0
H H7 8 0.1893 0.1595 0.6597 1.0
H H8 8 0.1927 0.0739 0.8095 1.0
H H9 8 0.2370 0.5867 0.7540 1.0
C C10 8 0.0088 0.0291 0.7542 1.0
C C11 8 0.0101 0.7037 0.7796 1.0
C C12 8 0.0514 0.1193 0.7522 1.0
C C13 8 0.1015 0.5108 0.7618 1.0
C C14 8 0.1200 0.6898 0.8210 1.0
C C15 8 0.1614 0.1348 0.7774 1.0
C C16 8 0.1624 0.6018 0.7154 1.0
O O17 8 0.0270 0.2130 0.2210 1.0
O O18 8 0.0675 0.5493 0.2694 1.0
]
|
[0.144,0.285,0.32,0.289,0.414,0.216,0.464,0.713,0.935,0.478,0.967,0.44,0.944,0.699,0.983,0.438,0.937,0.987,0.477,0.824,1.0,0.532,0.418,0.4,0.265,0.24,0.226,0.208,0.197,0.188,0.184,0.183,0.178,0.175,0.163,0.157,0.153,0.149,0.146,0.143]
|
COD
|
2104966
|
C8H8N2O2
|
data_[H16C16N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7913]
_cell_length_b [8.2458]
_cell_length_c [8.9223]
_cell_angle_alpha [116.8230]
_cell_angle_beta [104.5890]
_cell_angle_gamma [91.6020]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C4NO]
_chemical_formula_sum '[H16 C16 N4 O4]'
_cell_volume [362.9907]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1819 0.5354 0.4610 1.0
H H1 2 0.1918 0.4520 0.7424 1.0
H H2 2 0.3134 0.8371 0.3989 1.0
H H3 2 0.3436 0.5621 0.1343 1.0
H H4 2 0.3656 0.0954 0.0270 1.0
H H5 2 0.4406 0.9817 0.3418 1.0
H H6 2 0.4588 0.3107 0.3457 1.0
H H7 2 0.4858 0.2969 0.9027 1.0
C C8 2 0.0324 0.2021 0.9638 1.0
C C9 2 0.0750 0.5499 0.7939 1.0
C C10 2 0.1276 0.6705 0.9729 1.0
C C11 2 0.1385 0.4425 0.3211 1.0
C C12 2 0.2462 0.1919 0.0758 1.0
C C13 2 0.2961 0.3146 0.2562 1.0
C C14 2 0.3099 0.8564 0.2854 1.0
C C15 2 0.3421 0.6872 0.1213 1.0
N N16 2 0.0150 0.9497 0.6699 1.0
N N17 2 0.0673 0.9015 0.2209 1.0
O O18 2 0.1192 0.1397 0.4824 1.0
O O19 2 0.2181 0.9132 0.7265 1.0
]
|
[0.309,0.178,0.303,0.616,0.428,0.239,0.638,0.425,0.273,0.531,0.991,0.585,0.423,0.546,0.592,0.249,0.531,0.406,0.464,0.368,1.0,0.256,0.218,0.182,0.175,0.151,0.149,0.141,0.103,0.098,0.095,0.095,0.089,0.089,0.075,0.075,0.073,0.072,0.063,0.061]
|
COD
|
4038994
|
C8H4N8
|
data_[H16C32N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3082]
_cell_length_b [13.8805]
_cell_length_c [8.0520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H(CN)2]
_chemical_formula_sum '[H16 C32 N32]'
_cell_volume [911.6139]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0240 0.5883 0.2480 1.0
H H1 4 0.0347 0.0837 0.7503 1.0
H H2 4 0.2031 0.6769 0.4548 1.0
H H3 4 0.3931 0.5987 0.6630 1.0
C C4 4 0.0998 0.5550 0.3329 1.0
C C5 4 0.1033 0.0442 0.8325 1.0
C C6 4 0.2057 0.6078 0.4556 1.0
C C7 4 0.2148 0.0920 0.9578 1.0
C C8 4 0.2275 0.1949 0.9717 1.0
C C9 4 0.3175 0.5618 0.5786 1.0
C C10 4 0.3228 0.0392 0.0807 1.0
C C11 4 0.4387 0.0926 0.2053 1.0
N N12 4 0.1449 0.2324 0.3892 1.0
N N13 4 0.2156 0.1514 0.4654 1.0
N N14 4 0.2581 0.6141 0.9721 1.0
N N15 4 0.3365 0.1710 0.5892 1.0
N N16 4 0.3451 0.2324 0.0939 1.0
N N17 4 0.3565 0.5825 0.0718 1.0
N N18 4 0.4546 0.1857 0.2145 1.0
N N19 4 0.4595 0.5357 0.1758 1.0
]
|
[0.288,0.592,0.25,0.41,0.189,0.391,0.142,0.719,0.584,0.402,0.124,0.94,0.211,0.322,0.591,0.266,0.466,0.405,0.971,0.531,1.0,0.209,0.08,0.075,0.071,0.069,0.067,0.054,0.05,0.044,0.044,0.043,0.043,0.041,0.04,0.04,0.037,0.035,0.035,0.03]
|
COD
|
4320494
|
NNi3
|
data_[Ni6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [4.6317]
_cell_length_b [4.6317]
_cell_length_c [4.3154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Ni3N]
_chemical_formula_sum '[Ni6 N2]'
_cell_volume [80.1727]
_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 6 0.0000 0.3285 0.0000 1.0
N N1 2 0.0000 0.0000 0.2500 0.0284
N N2 2 0.3333 0.6667 0.2500 0.9716
]
|
[-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
|
2217608
|
C8H6Cl3NO
|
data_[H24C32N4Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7040]
_cell_length_b [4.7120]
_cell_length_c [19.3361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8NCl3O]
_chemical_formula_sum '[H24 C32 N4 Cl12 O4]'
_cell_volume [951.3063]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0590 0.7290 0.4050 1.0
H H1 4 0.0837 0.6911 0.0553 1.0
H H2 4 0.2706 0.7017 0.4884 1.0
H H3 4 0.2908 0.5481 0.4228 1.0
H H4 4 0.2946 0.5547 0.1232 1.0
H H5 4 0.4239 0.7486 0.7414 1.0
C C6 4 0.0838 0.5307 0.6351 1.0
C C7 4 0.1349 0.7298 0.6036 1.0
C C8 4 0.1443 0.1252 0.9390 1.0
C C9 4 0.1621 0.0878 0.2065 1.0
C C10 4 0.2614 0.6901 0.1442 1.0
C C11 4 0.2732 0.5177 0.4667 1.0
C C12 4 0.2898 0.0045 0.2456 1.0
C C13 4 0.3386 0.6936 0.7146 1.0
N N14 4 0.0456 0.5523 0.4038 1.0
Cl Cl15 4 0.1009 0.1629 0.7455 1.0
Cl Cl16 4 0.3878 0.1518 0.3346 1.0
Cl Cl17 4 0.3964 0.1855 0.0366 1.0
O O18 4 0.1334 0.1226 0.4466 1.0
]
|
[0.948,0.293,0.44,0.69,0.357,0.556,0.459,0.806,0.679,0.433,0.486,0.659,0.926,0.502,0.26,0.907,0.961,0.589,0.469,0.467,1.0,0.658,0.608,0.427,0.358,0.275,0.267,0.252,0.243,0.235,0.226,0.193,0.189,0.177,0.175,0.175,0.154,0.148,0.143,0.141]
|
COD
|
2016534
|
C12H20N4O4
|
data_[H40C24N8O8]
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 [6.6745]
_cell_length_b [20.0280]
_cell_length_c [5.4860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C3NO]
_chemical_formula_sum '[H40 C24 N8 O8]'
_cell_volume [703.6875]
_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 0.0121 0.5660 0.6738 1.0
H H1 4 0.0508 0.7420 0.4693 1.0
H H2 4 0.0708 0.6858 0.6198 1.0
H H3 4 0.1351 0.1334 0.3502 1.0
H H4 4 0.1512 0.5724 0.5311 1.0
H H5 4 0.2162 0.1538 0.6374 1.0
H H6 4 0.3556 0.6621 0.2635 1.0
H H7 4 0.3795 0.2164 0.3795 1.0
H H8 4 0.4185 0.1407 0.0811 1.0
H H9 4 0.4579 0.6787 0.9015 1.0
C C10 4 0.2558 0.1329 0.4983 1.0
C C11 4 0.3190 0.0626 0.5668 1.0
C C12 4 0.4253 0.5671 0.1886 1.0
C C13 4 0.4313 0.1726 0.4422 1.0
C C14 4 0.4729 0.0326 0.4692 1.0
C C15 4 0.4797 0.6384 0.2533 1.0
N N16 4 0.2325 0.0288 0.7161 1.0
N N17 4 0.2861 0.5366 0.2773 1.0
O O18 4 0.0479 0.7279 0.6162 1.0
O O19 4 0.1040 0.5920 0.6421 1.0
]
|
[0.411,0.279,0.309,0.457,0.229,0.161,0.657,0.828,0.563,0.391,0.369,0.408,0.187,0.806,0.182,0.563,0.556,0.45,0.881,0.986,1.0,0.798,0.292,0.244,0.193,0.193,0.188,0.159,0.157,0.155,0.154,0.148,0.14,0.118,0.115,0.099,0.093,0.093,0.08,0.078]
|
COD
|
2206712
|
C14H16N2O2
|
data_[H64C56N8O8]
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 [26.3300]
_cell_length_b [5.9790]
_cell_length_c [8.1630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C7NO]
_chemical_formula_sum '[H64 C56 N8 O8]'
_cell_volume [1240.4728]
_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 0.0353 0.0570 0.0810 1.0
H H1 8 0.0407 0.3414 0.3471 1.0
H H2 8 0.0464 0.4885 0.1931 1.0
H H3 8 0.0738 0.0940 0.6920 1.0
H H4 8 0.1285 0.4341 0.3781 1.0
H H5 8 0.1678 0.0440 0.7418 1.0
H H6 8 0.2154 0.4887 0.0214 1.0
H H7 8 0.2347 0.1829 0.2014 1.0
C C8 8 0.0294 0.4786 0.2849 1.0
C C9 8 0.0963 0.3060 0.9739 1.0
C C10 8 0.1075 0.1204 0.0842 1.0
C C11 8 0.1364 0.4435 0.9506 1.0
C C12 8 0.1597 0.0775 0.1685 1.0
C C13 8 0.1884 0.3971 0.0365 1.0
C C14 8 0.1999 0.2142 0.1447 1.0
N N15 8 0.0657 0.0163 0.6001 1.0
O O16 8 0.0434 0.3327 0.8954 1.0
]
|
[0.526,0.689,0.473,0.253,0.307,0.544,0.155,0.574,0.521,0.517,0.388,0.409,0.78,0.757,0.712,0.251,0.855,0.743,0.341,0.943,1.0,0.637,0.233,0.178,0.157,0.149,0.146,0.136,0.114,0.112,0.103,0.097,0.096,0.092,0.091,0.088,0.087,0.082,0.077,0.07]
|
COD
|
1543229
|
C8H4INO2
|
data_[H8C16I2N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4152]
_cell_length_b [7.5089]
_cell_length_c [8.9546]
_cell_angle_alpha [110.1620]
_cell_angle_beta [96.1200]
_cell_angle_gamma [91.9970]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C8INO2]
_chemical_formula_sum '[H8 C16 I2 N2 O4]'
_cell_volume [401.4265]
_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 0.1825 0.4068 0.6248 1.0
H H1 2 0.1863 0.8627 0.5338 1.0
H H2 2 0.3790 0.9130 0.8320 1.0
H H3 2 0.4460 0.3788 0.8173 1.0
C C4 2 0.2080 0.2776 0.2872 1.0
C C5 2 0.3091 0.3516 0.5932 1.0
C C6 2 0.3138 0.8095 0.5024 1.0
C C7 2 0.3404 0.2856 0.4329 1.0
C C8 2 0.3425 0.1870 0.1497 1.0
C C9 2 0.3498 0.7435 0.3420 1.0
C C10 2 0.4653 0.3358 0.7071 1.0
C C11 2 0.4720 0.7937 0.6130 1.0
I I12 2 0.1153 0.7641 0.1681 1.0
N N13 2 0.4740 0.8477 0.7796 1.0
O O14 2 0.0321 0.3232 0.2659 1.0
O O15 2 0.2881 0.1534 0.0076 1.0
]
|
[0.31,0.281,0.578,0.182,0.418,0.334,0.413,0.496,0.3,0.642,0.266,0.442,0.341,0.598,0.332,0.442,0.37,0.437,0.614,0.319,1.0,0.768,0.472,0.47,0.375,0.306,0.299,0.294,0.291,0.283,0.277,0.27,0.255,0.25,0.248,0.248,0.237,0.237,0.231,0.227]
|
COD
|
2236552
|
C6H9Br2IN2
|
data_[H18C12I2Br4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3648]
_cell_length_b [8.4233]
_cell_length_c [9.2321]
_cell_angle_alpha [105.1070]
_cell_angle_beta [115.3710]
_cell_angle_gamma [98.2410]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C6I(BrN)2]
_chemical_formula_sum '[H18 C12 I2 Br4 N4]'
_cell_volume [542.6493]
_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 0.0387 0.3331 0.8057 1.0
H H1 2 0.0562 0.1728 0.3166 1.0
H H2 2 0.1776 0.7251 0.6789 1.0
H H3 2 0.2249 0.5879 0.3138 1.0
H H4 2 0.2732 0.2406 0.8064 1.0
H H5 2 0.2999 0.0087 0.4830 1.0
H H6 2 0.3118 0.6053 0.4979 1.0
H H7 2 0.4130 0.1938 0.5211 1.0
H H8 2 0.4329 0.1335 0.6734 1.0
C C9 2 0.0533 0.2076 0.4194 1.0
C C10 2 0.0867 0.7314 0.5793 1.0
C C11 2 0.0931 0.6777 0.4252 1.0
C C12 2 0.1819 0.2455 0.7061 1.0
C C13 2 0.1936 0.1936 0.5625 1.0
C C14 2 0.3488 0.1264 0.5598 1.0
I I15 2 0.2935 0.0478 0.0972 1.0
Br Br16 2 0.1424 0.7085 0.0149 1.0
Br Br17 2 0.4426 0.3862 0.1906 1.0
N N18 2 0.0416 0.3049 0.7106 1.0
N N19 2 0.2255 0.6164 0.4106 1.0
]
|
[0.317,0.266,0.222,0.338,0.358,0.414,0.323,0.254,0.404,0.515,0.492,0.267,0.463,0.377,0.48,0.363,0.477,0.508,0.553,0.436,1.0,0.812,0.765,0.762,0.753,0.653,0.641,0.533,0.495,0.466,0.447,0.437,0.404,0.388,0.384,0.377,0.371,0.371,0.359,0.353]
|
COD
|
1543755
|
C6H7N5S
|
data_[H14C12S2N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2380]
_cell_length_b [7.2340]
_cell_length_c [10.8870]
_cell_angle_alpha [103.3310]
_cell_angle_beta [92.3290]
_cell_angle_gamma [113.8460]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C6SN5]
_chemical_formula_sum '[H14 C12 S2 N10]'
_cell_volume [432.2638]
_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 0.0219 0.3170 0.3869 1.0
H H1 2 0.1951 0.2807 0.7656 1.0
H H2 2 0.3025 0.7790 0.8775 1.0
H H3 2 0.3627 0.4553 0.8861 1.0
H H4 2 0.3964 0.8312 0.3852 1.0
H H5 2 0.4007 0.8741 0.7650 1.0
H H6 2 0.4308 0.1575 0.1393 1.0
C C7 2 0.1097 0.2566 0.4194 1.0
C C8 2 0.3456 0.4034 0.7941 1.0
C C9 2 0.3465 0.2043 0.5424 1.0
C C10 2 0.3466 0.5699 0.7329 1.0
C C11 2 0.4105 0.7857 0.8165 1.0
C C12 2 0.4556 0.6575 0.2397 1.0
S S13 2 0.2269 0.6045 0.1367 1.0
N N14 2 0.1165 0.0823 0.3595 1.0
N N15 2 0.2479 0.3399 0.5362 1.0
N N16 2 0.2688 0.0473 0.4382 1.0
N N17 2 0.2954 0.5400 0.6129 1.0
N N18 2 0.4807 0.7634 0.3630 1.0
]
|
[0.272,0.284,0.299,0.366,0.318,0.527,0.208,0.459,0.351,0.511,0.611,0.193,0.561,0.42,0.237,0.379,0.154,0.158,0.174,0.308,1.0,0.637,0.617,0.594,0.578,0.539,0.53,0.5,0.493,0.473,0.47,0.457,0.457,0.435,0.432,0.412,0.387,0.387,0.363,0.351]
|
COD
|
2204136
|
C7H8N2O4
|
data_[H32C28N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0372]
_cell_length_b [17.1314]
_cell_length_c [9.7857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0367]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7(NO2)2]
_chemical_formula_sum '[H32 C28 N8 O16]'
_cell_volume [788.1643]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0837 0.5696 0.4663 1.0
H H1 4 0.0986 0.2224 0.9160 1.0
H H2 4 0.1423 0.5554 0.1355 1.0
H H3 4 0.1494 0.7141 0.7362 1.0
H H4 4 0.1955 0.5832 0.9948 1.0
H H5 4 0.3138 0.5024 0.0659 1.0
H H6 4 0.3217 0.0651 0.8151 1.0
H H7 4 0.4766 0.1866 0.4407 1.0
C C8 4 0.0522 0.2247 0.8109 1.0
C C9 4 0.0624 0.6649 0.3588 1.0
C C10 4 0.2202 0.1632 0.7663 1.0
C C11 4 0.2751 0.5552 0.0855 1.0
C C12 4 0.2798 0.0566 0.1866 1.0
C C13 4 0.3639 0.1619 0.3548 1.0
C C14 4 0.4540 0.0938 0.3205 1.0
N N15 4 0.0288 0.0935 0.1097 1.0
N N16 4 0.1142 0.1975 0.2704 1.0
O O17 4 0.2069 0.0955 0.8279 1.0
O O18 4 0.2796 0.6956 0.4388 1.0
O O19 4 0.3412 0.5053 0.6391 1.0
O O20 4 0.3468 0.1748 0.6854 1.0
]
|
[0.248,0.323,0.115,0.515,0.373,0.529,0.416,0.943,0.272,0.277,0.764,0.429,0.217,0.461,0.486,0.886,0.786,0.379,0.37,0.23,1.0,0.983,0.939,0.897,0.78,0.629,0.522,0.499,0.467,0.465,0.43,0.43,0.424,0.381,0.348,0.331,0.305,0.287,0.282,0.274]
|
COD
|
2015085
|
As3CrCsH5O12
|
data_[Cs4Cr4As12H20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.7440]
_cell_length_b [14.6250]
_cell_length_c [15.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsCrAs3H5O12]
_chemical_formula_sum '[Cs4 Cr4 As12 H20 O48]'
_cell_volume [1047.5911]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0000 1.0
Cr Cr1 4 0.0000 0.1437 0.2500 1.0
As As2 8 0.0264 0.7167 0.3772 1.0
As As3 4 0.0000 0.4942 0.2500 1.0
H H4 8 0.1840 0.2660 0.5110 0.5
H H5 8 0.1920 0.3240 0.0730 1.0
H H6 8 0.1930 0.3780 0.3110 1.0
O O7 8 0.0927 0.3132 0.5238 1.0
O O8 8 0.1598 0.4254 0.3298 1.0
O O9 8 0.1741 0.1767 0.8899 1.0
O O10 8 0.2226 0.1410 0.1445 1.0
O O11 8 0.2415 0.5507 0.1956 1.0
O O12 8 0.2443 0.2603 0.6963 1.0
]
|
[0.738,0.379,0.535,0.419,0.692,0.549,0.675,0.554,0.444,0.507,0.894,0.994,0.684,0.453,0.959,0.925,0.897,0.564,0.599,0.286,1.0,0.857,0.845,0.777,0.722,0.63,0.582,0.558,0.525,0.509,0.489,0.484,0.474,0.448,0.436,0.423,0.414,0.369,0.358,0.353]
|
COD
|
2014783
|
AsLiMo2O9
|
data_[Li2Mo4As2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.4350]
_cell_length_b [7.5990]
_cell_length_c [8.9380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [LiMo2AsO9]
_chemical_formula_sum '[Li2 Mo4 As2 O18]'
_cell_volume [369.1444]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.3960 1.0
Mo Mo1 4 0.0000 0.2910 0.7398 1.0
As As2 2 0.0000 0.0000 0.0433 1.0
O O3 8 0.2439 0.1818 0.6674 1.0
O O4 4 0.0000 0.1868 0.9414 1.0
O O5 4 0.2416 0.5000 0.8531 1.0
O O6 2 0.0000 0.5000 0.6150 1.0
]
|
[0.767,0.343,0.212,0.366,0.523,0.532,0.747,0.589,0.662,0.381,0.337,0.508,0.958,0.803,0.663,0.651,0.882,0.333,0.851,0.927,1.0,0.929,0.762,0.76,0.701,0.648,0.629,0.613,0.602,0.563,0.558,0.542,0.432,0.424,0.421,0.415,0.405,0.392,0.383,0.363]
|
COD
|
2211746
|
C6H13NO4
|
data_[H26C12N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.0527]
_cell_length_b [5.5465]
_cell_length_c [13.7391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H13C6NO4]
_chemical_formula_sum '[H26 C12 N2 O8]'
_cell_volume [467.7846]
_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 0.0140 0.4970 0.8570 1.0
H H1 4 0.0556 0.1419 0.5774 1.0
H H2 4 0.1078 0.1430 0.8019 1.0
H H3 4 0.2154 0.4802 0.7510 1.0
H H4 4 0.2355 0.3339 0.5992 1.0
H H5 4 0.2848 0.1251 0.6853 1.0
H H6 2 0.5000 0.5000 0.0000 1.0
C C7 4 0.0952 0.3860 0.6949 1.0
C C8 4 0.1748 0.2332 0.6338 1.0
C C9 4 0.4555 0.1255 0.4757 1.0
N N10 2 0.0000 0.2384 0.7500 1.0
O O11 4 0.2845 0.1436 0.3886 1.0
O O12 4 0.4264 0.2985 0.9652 1.0
]
|
[0.177,0.358,0.378,0.396,0.243,0.34,0.28,0.482,0.164,0.582,0.547,0.796,0.46,0.423,0.295,0.682,0.531,0.386,0.381,0.423,1.0,0.543,0.539,0.503,0.385,0.366,0.255,0.255,0.186,0.159,0.142,0.136,0.125,0.119,0.113,0.112,0.11,0.109,0.1,0.093]
|
COD
|
2013203
|
Br6Cd2H16O8Sr
|
data_[Sr2Cd4H32Br12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [4.0827]
_cell_length_b [25.2470]
_cell_length_c [8.7640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [SrCd2H16(Br3O4)2]
_chemical_formula_sum '[Sr2 Cd4 H32 Br12 O16]'
_cell_volume [903.3574]
_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
[
Sr Sr0 2 0.0000 0.5000 0.6658 1.0
Cd Cd1 4 0.0427 0.1933 0.8629 1.0
H H2 4 0.0052 0.4724 0.0247 1.0
H H3 4 0.0671 0.9333 0.1338 1.0
H H4 4 0.0699 0.4099 0.4001 1.0
H H5 4 0.1059 0.9146 0.2899 1.0
H H6 4 0.1127 0.8228 0.3452 1.0
H H7 4 0.1156 0.9813 0.6064 1.0
H H8 4 0.1962 0.1758 0.4362 1.0
H H9 4 0.2265 0.5846 0.4905 1.0
Br Br10 4 0.0106 0.0874 0.8376 1.0
Br Br11 4 0.0291 0.3076 0.9162 1.0
Br Br12 4 0.0489 0.2887 0.3392 1.0
O O13 4 0.0021 0.9390 0.2322 1.0
O O14 4 0.0054 0.5845 0.4970 1.0
O O15 4 0.0404 0.1538 0.3864 1.0
O O16 2 0.0000 0.0000 0.5358 1.0
O O17 2 0.0000 0.5000 0.9592 1.0
]
|
[0.225,0.136,0.513,0.513,0.156,0.767,0.798,0.292,0.493,0.119,0.292,0.275,0.457,0.162,0.349,0.519,0.332,0.839,0.839,0.523,1.0,0.719,0.384,0.376,0.36,0.195,0.192,0.18,0.174,0.172,0.172,0.171,0.148,0.145,0.133,0.125,0.12,0.107,0.106,0.098]
|
COD
|
1545378
|
C14H6Cl2N2O4Ru
|
data_[H24Ru4C56N8Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
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 [P4_32_12]
_cell_length_a [8.8003]
_cell_length_b [8.8003]
_cell_length_c [19.7720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [H6RuC14N2(ClO2)2]
_chemical_formula_sum '[H24 Ru4 C56 N8 Cl8 O16]'
_cell_volume [1531.2481]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0226 0.3524 0.6463 1.0
H H1 8 0.0402 0.4034 0.1791 1.0
H H2 8 0.2362 0.7564 0.0819 1.0
Ru Ru3 4 0.1206 0.8794 0.7500 1.0
C C4 8 0.0027 0.8922 0.0174 1.0
C C5 8 0.0512 0.8430 0.4654 1.0
C C6 8 0.0590 0.5596 0.6884 1.0
C C7 8 0.0806 0.1036 0.2169 1.0
C C8 8 0.0865 0.5959 0.4188 1.0
C C9 8 0.0968 0.2004 0.9831 1.0
C C10 8 0.1435 0.7374 0.4317 1.0
N N11 8 0.1517 0.3415 0.9702 1.0
Cl Cl12 8 0.0474 0.7946 0.8600 1.0
O O13 8 0.0393 0.2397 0.5286 1.0
O O14 8 0.0929 0.1971 0.8064 1.0
]
|
[0.199,0.387,0.23,0.611,0.501,0.158,0.342,0.187,0.255,0.404,0.341,0.389,0.389,0.435,0.455,0.27,0.481,0.481,0.245,0.357,1.0,0.976,0.515,0.461,0.373,0.354,0.336,0.3,0.279,0.27,0.268,0.26,0.258,0.258,0.256,0.24,0.23,0.229,0.227,0.217]
|
COD
|
2220431
|
C8H6N4O2
|
data_[H24C32N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2501]
_cell_length_b [16.8050]
_cell_length_c [9.3290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4N2O]
_chemical_formula_sum '[H24 C32 N16 O8]'
_cell_volume [812.5180]
_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 0.0640 0.2046 0.6919 1.0
H H1 4 0.1470 0.6871 0.2160 1.0
H H2 4 0.1499 0.5320 0.1704 1.0
H H3 4 0.2539 0.0950 0.6045 1.0
H H4 4 0.3544 0.5602 0.5934 1.0
H H5 4 0.4100 0.1293 0.0500 1.0
C C6 4 0.0189 0.1537 0.7182 1.0
C C7 4 0.0705 0.0118 0.7050 1.0
C C8 4 0.1127 0.5015 0.7038 1.0
C C9 4 0.1332 0.0880 0.6663 1.0
C C10 4 0.1642 0.6439 0.6899 1.0
C C11 4 0.1794 0.0796 0.1577 1.0
C C12 4 0.2301 0.5673 0.6530 1.0
C C13 4 0.2910 0.7117 0.6315 1.0
N N14 4 0.2597 0.7115 0.1603 1.0
N N15 4 0.4101 0.6672 0.0880 1.0
N N16 4 0.4608 0.7080 0.5408 1.0
N N17 4 0.4690 0.2160 0.4836 1.0
O O18 4 0.0644 0.1399 0.1805 1.0
O O19 4 0.3759 0.0800 0.0869 1.0
]
|
[0.223,0.344,0.454,0.31,0.403,0.117,0.244,0.261,0.814,0.679,0.471,0.303,0.489,0.303,0.234,0.24,0.735,0.477,0.122,0.843,1.0,0.148,0.148,0.113,0.078,0.064,0.061,0.057,0.056,0.047,0.046,0.043,0.039,0.037,0.035,0.035,0.033,0.031,0.031,0.03]
|
COD
|
2228028
|
C2H8NO3P
|
data_[P4H32C8N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.8256]
_cell_length_b [10.3928]
_cell_length_c [10.4668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PH8C2NO3]
_chemical_formula_sum '[P4 H32 C8 N4 O12]'
_cell_volume [524.9257]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1230 0.0857 0.1115 1.0
H H1 4 0.0120 0.4991 0.8563 1.0
H H2 4 0.0211 0.8439 0.3829 1.0
H H3 4 0.0648 0.7857 0.7248 1.0
H H4 4 0.0906 0.7148 0.1505 1.0
H H5 4 0.1520 0.4080 0.2239 1.0
H H6 4 0.1557 0.1184 0.3858 1.0
H H7 4 0.1924 0.2698 0.4075 1.0
H H8 4 0.2100 0.6352 0.5983 1.0
C C9 4 0.1111 0.2039 0.3521 1.0
C C10 4 0.2286 0.2173 0.2177 1.0
N N11 4 0.1533 0.3447 0.1595 1.0
O O12 4 0.1518 0.1313 0.9760 1.0
O O13 4 0.1601 0.5392 0.3497 1.0
O O14 4 0.1693 0.0258 0.6461 1.0
]
|
[0.38,0.344,0.211,0.301,0.425,0.244,0.244,0.28,0.882,0.402,0.402,0.225,0.583,0.583,0.591,0.414,0.428,0.225,0.509,0.279,1.0,0.924,0.873,0.688,0.654,0.481,0.476,0.467,0.439,0.436,0.434,0.429,0.384,0.378,0.351,0.35,0.339,0.308,0.276,0.258]
|
COD
|
1550129
|
C12H8Br2N2O
|
data_[H16C24Br4N4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8938]
_cell_length_b [5.8223]
_cell_length_c [26.0183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C12Br2N2O]
_chemical_formula_sum '[H16 C24 Br4 N4 O2]'
_cell_volume [585.9977]
_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 0.0247 0.1429 0.9065 1.0
H H1 4 0.3794 0.0512 0.5429 1.0
H H2 4 0.3979 0.1704 0.6967 1.0
H H3 4 0.4734 0.0659 0.3709 1.0
C C4 4 0.0860 0.0010 0.1004 1.0
C C5 4 0.1646 0.1450 0.0601 1.0
C C6 4 0.1752 0.0759 0.1502 1.0
C C7 4 0.3270 0.1471 0.5705 1.0
C C8 4 0.3390 0.2162 0.6618 1.0
C C9 4 0.4147 0.0774 0.6218 1.0
Br Br10 4 0.0687 0.6158 0.7053 1.0
N N11 4 0.0925 0.0883 0.0061 1.0
O O12 4 0.2545 0.2454 0.9785 0.5
]
|
[0.385,0.454,0.492,0.54,0.31,0.622,0.44,0.83,0.313,0.554,0.548,0.492,0.378,0.548,0.331,0.537,0.466,0.594,0.286,0.318,1.0,0.878,0.84,0.733,0.725,0.702,0.7,0.69,0.64,0.631,0.628,0.589,0.561,0.526,0.52,0.506,0.501,0.494,0.488,0.477]
|
COD
|
2231117
|
C8H8BrNO2
|
data_[H16C16Br2N2O4]
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]
_cell_length_a [3.9852]
_cell_length_b [9.1078]
_cell_length_c [12.1409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H8C8BrNO2]
_chemical_formula_sum '[H16 C16 Br2 N2 O4]'
_cell_volume [438.8308]
_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 0.0105 0.7278 0.1090 1.0
H H1 2 0.0390 0.3760 0.4840 1.0
H H2 2 0.1072 0.7542 0.2355 1.0
H H3 2 0.1470 0.2400 0.5425 1.0
H H4 2 0.2479 0.1904 0.8052 1.0
H H5 2 0.3281 0.3210 0.1320 1.0
H H6 2 0.4098 0.4536 0.7029 1.0
H H7 2 0.4187 0.0515 0.4550 1.0
C C8 2 0.0137 0.1915 0.8179 1.0
C C9 2 0.0988 0.4787 0.2897 1.0
C C10 2 0.2343 0.3290 0.2936 1.0
C C11 2 0.2591 0.2478 0.3918 1.0
C C12 2 0.3422 0.2668 0.1972 1.0
C C13 2 0.3968 0.1064 0.3901 1.0
C C14 2 0.4676 0.1276 0.1985 1.0
C C15 2 0.4990 0.0477 0.2961 1.0
Br Br16 2 0.3965 0.5429 0.9327 1.0
N N17 2 0.1618 0.3011 0.4899 1.0
O O18 2 0.0244 0.0400 0.6350 1.0
O O19 2 0.1200 0.5450 0.1925 1.0
]
|
[0.346,0.468,0.468,0.428,0.428,0.52,0.554,0.52,0.554,0.589,0.367,0.367,0.534,0.556,0.556,0.332,0.534,0.479,0.332,0.329,1.0,0.93,0.916,0.763,0.757,0.728,0.71,0.686,0.635,0.631,0.621,0.602,0.574,0.573,0.571,0.57,0.564,0.549,0.541,0.537]
|
COD
|
1544228
|
C8H3Cl2NO2
|
data_[H12C32N4Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0789]
_cell_length_b [4.9866]
_cell_length_c [15.0490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C8N(ClO)2]
_chemical_formula_sum '[H12 C32 N4 Cl8 O8]'
_cell_volume [790.5221]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0953 0.1798 0.2902 1.0
H H1 4 0.1964 0.6733 0.1091 1.0
H H2 4 0.4180 0.7130 0.9641 1.0
C C3 4 0.1330 0.0915 0.6897 1.0
C C4 4 0.1467 0.1781 0.7800 1.0
C C5 4 0.2061 0.6161 0.1712 1.0
C C6 4 0.2355 0.0570 0.8556 1.0
C C7 4 0.2937 0.7351 0.2475 1.0
C C8 4 0.3087 0.6495 0.3387 1.0
C C9 4 0.3816 0.5373 0.7552 1.0
C C10 4 0.4516 0.5101 0.8621 1.0
N N11 4 0.4014 0.7023 0.9043 1.0
Cl Cl12 4 0.0222 0.2471 0.0976 1.0
Cl Cl13 4 0.2547 0.1541 0.9692 1.0
O O14 4 0.3962 0.1147 0.1971 1.0
O O15 4 0.4689 0.6568 0.1012 1.0
]
|
[0.647,0.59,0.423,0.492,0.863,0.296,0.63,0.377,0.863,0.274,0.492,0.853,0.445,0.562,0.764,0.187,0.411,0.605,0.621,0.503,1.0,0.581,0.542,0.463,0.387,0.34,0.307,0.3,0.273,0.265,0.259,0.231,0.231,0.223,0.208,0.203,0.203,0.191,0.18,0.169]
|
COD
|
2016854
|
CrGe2NaO6
|
data_[Na4Cr4Ge8O24]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9151]
_cell_length_b [8.8441]
_cell_length_c [5.4595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaCr(GeO3)2]
_chemical_formula_sum '[Na4 Cr4 Ge8 O24]'
_cell_volume [456.4658]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3024 0.2500 1.0
Cr Cr1 4 0.0000 0.0877 0.7500 1.0
Ge Ge2 8 0.2095 0.4037 0.7724 1.0
O O3 8 0.1055 0.0813 0.1284 1.0
O O4 8 0.1371 0.4873 0.9931 1.0
O O5 8 0.1403 0.2262 0.6915 1.0
]
|
[0.307,0.588,0.433,0.805,0.744,0.573,0.572,0.633,0.784,0.928,0.921,0.695,0.57,0.845,0.951,0.956,0.643,0.865,0.334,0.951,1.0,0.825,0.713,0.556,0.483,0.468,0.459,0.456,0.413,0.356,0.332,0.328,0.3,0.287,0.283,0.261,0.256,0.233,0.216,0.212]
|
COD
|
2228207
|
C16H10N4O4PbS2
|
data_[H20Pb2C32S4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.9090]
_cell_length_b [4.8271]
_cell_length_c [15.9800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H10PbC16S2(NO)4]
_chemical_formula_sum '[H20 Pb2 C32 S4 N8 O8]'
_cell_volume [828.6530]
_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 0.0260 0.4530 0.3288 1.0
H H1 4 0.0714 0.0940 0.5823 1.0
H H2 4 0.1397 0.1325 0.2676 1.0
H H3 4 0.1939 0.0545 0.6389 1.0
H H4 4 0.4246 0.2021 0.4659 1.0
Pb Pb5 2 0.5000 0.4644 0.7500 1.0
C C6 4 0.1060 0.4066 0.3555 1.0
C C7 4 0.1575 0.4668 0.9318 1.0
C C8 4 0.1714 0.1842 0.0420 1.0
C C9 4 0.1736 0.2125 0.3194 1.0
C C10 4 0.2772 0.4520 0.4719 1.0
C C11 4 0.2930 0.1345 0.3604 1.0
C C12 4 0.3459 0.2540 0.4380 1.0
C C13 4 0.3643 0.0758 0.8204 1.0
S S14 4 0.3183 0.3525 0.0641 1.0
N N15 4 0.0997 0.2660 0.9719 1.0
N N16 4 0.1421 0.0111 0.5938 1.0
O O17 4 0.3236 0.1672 0.7477 1.0
O O18 4 0.4679 0.1587 0.8599 1.0
]
|
[0.448,0.24,0.325,0.433,0.35,0.433,0.661,0.65,0.282,0.894,0.944,0.091,0.556,0.651,0.807,0.507,0.38,0.397,0.706,0.459,1.0,0.559,0.517,0.472,0.468,0.464,0.414,0.403,0.384,0.368,0.362,0.351,0.345,0.341,0.338,0.322,0.31,0.304,0.301,0.3]
|
COD
|
2011259
|
C18H18N2O4
|
data_[H72C72N8O16]
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 [16.2590]
_cell_length_b [8.0575]
_cell_length_c [14.7794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C9NO2]
_chemical_formula_sum '[H72 C72 N8 O16]'
_cell_volume [1642.5842]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0111 0.8545 0.0188 1.0
H H1 8 0.0120 0.3054 0.3840 1.0
H H2 8 0.0534 0.1016 0.6923 1.0
H H3 8 0.0577 0.4835 0.4125 1.0
H H4 8 0.1210 0.3218 0.3254 1.0
H H5 8 0.1548 0.1824 0.8691 1.0
H H6 8 0.1866 0.4610 0.1108 1.0
H H7 8 0.2313 0.4849 0.9512 1.0
H H8 8 0.2331 0.5077 0.2859 1.0
C C9 8 0.0559 0.2157 0.5722 1.0
C C10 8 0.0708 0.3670 0.4315 1.0
C C11 8 0.0811 0.1891 0.6764 1.0
C C12 8 0.0959 0.6554 0.0453 1.0
C C13 8 0.1470 0.2920 0.7566 1.0
C C14 8 0.1525 0.3078 0.4145 1.0
C C15 8 0.1607 0.4491 0.6270 1.0
C C16 8 0.1752 0.1269 0.4441 1.0
C C17 8 0.1879 0.4229 0.7322 1.0
N N18 8 0.2379 0.4142 0.4729 1.0
O O19 8 0.1116 0.0224 0.3923 1.0
O O20 8 0.1747 0.2719 0.8619 1.0
]
|
[0.141,0.524,0.8,0.758,0.584,0.885,0.462,0.486,0.652,0.609,0.897,0.348,0.471,0.286,0.351,0.157,0.5,0.729,0.561,0.844,1.0,0.736,0.537,0.426,0.424,0.393,0.379,0.336,0.303,0.27,0.24,0.224,0.215,0.192,0.187,0.184,0.167,0.149,0.149,0.147]
|
COD
|
2211775
|
C5H2Cl3N
|
data_[H8C20N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8860]
_cell_length_b [16.1440]
_cell_length_c [10.9590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C5NCl3]
_chemical_formula_sum '[H8 C20 N4 Cl12]'
_cell_volume [681.4639]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1811 0.1214 0.5474 1.0
H H1 4 0.3476 0.7202 0.2552 1.0
C C2 4 0.0896 0.1918 0.9811 1.0
C C3 4 0.1008 0.6578 0.1096 1.0
C C4 4 0.1042 0.1681 0.5020 1.0
C C5 4 0.1126 0.6973 0.6336 1.0
C C6 4 0.2108 0.7260 0.1793 1.0
N N7 4 0.1957 0.2427 0.5469 1.0
Cl Cl8 4 0.2167 0.5591 0.1607 1.0
Cl Cl9 4 0.2177 0.0975 0.0441 1.0
Cl Cl10 4 0.2433 0.6095 0.7162 1.0
]
|
[0.284,0.288,0.256,0.524,0.284,0.581,0.309,0.261,0.258,0.56,0.369,0.54,0.372,0.768,0.366,0.421,0.454,0.892,0.854,0.406,1.0,0.591,0.344,0.321,0.28,0.188,0.178,0.174,0.156,0.152,0.123,0.123,0.121,0.12,0.117,0.116,0.115,0.111,0.108,0.105]
|
COD
|
2235006
|
C8H7ClO2
|
data_[H28C32Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1473]
_cell_length_b [5.8265]
_cell_length_c [15.4299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8ClO2]
_chemical_formula_sum '[H28 C32 Cl4 O8]'
_cell_volume [806.8268]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0755 0.1674 0.5180 1.0
H H1 4 0.1423 0.1380 0.1838 1.0
H H2 4 0.1781 0.2092 0.8260 1.0
H H3 4 0.1972 0.6180 0.5818 1.0
H H4 4 0.3192 0.2086 0.3930 1.0
H H5 4 0.3401 0.5631 0.1273 1.0
H H6 4 0.4309 0.5038 0.2762 1.0
C C7 4 0.1277 0.0803 0.4200 1.0
C C8 4 0.2014 0.0111 0.2030 1.0
C C9 4 0.2246 0.1586 0.3583 1.0
C C10 4 0.2335 0.6427 0.6417 1.0
C C11 4 0.2550 0.5180 0.7925 1.0
C C12 4 0.3189 0.6676 0.1687 1.0
C C13 4 0.3409 0.7111 0.8175 1.0
C C14 4 0.3731 0.6322 0.2573 1.0
Cl Cl15 4 0.4146 0.7408 0.4288 1.0
O O16 4 0.0504 0.5930 0.9080 1.0
O O17 4 0.1300 0.2177 0.4861 1.0
]
|
[0.359,0.537,0.366,0.218,0.588,0.39,0.529,0.213,0.252,0.579,0.22,0.348,0.369,0.514,0.277,0.366,0.138,0.278,0.341,0.312,1.0,0.705,0.546,0.484,0.433,0.414,0.407,0.38,0.373,0.259,0.236,0.226,0.225,0.208,0.203,0.185,0.185,0.179,0.178,0.175]
|
COD
|
2223258
|
C9H9BrO2
|
data_[H36C36Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7360]
_cell_length_b [12.4410]
_cell_length_c [10.0480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9BrO2]
_chemical_formula_sum '[H36 C36 Br4 O8]'
_cell_volume [900.2594]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0500 0.6810 0.4392 1.0
H H1 4 0.0780 0.1390 0.7297 1.0
H H2 4 0.0957 0.5329 0.3151 1.0
H H3 4 0.2308 0.7043 0.4082 1.0
H H4 4 0.2353 0.0972 0.5102 1.0
H H5 4 0.2625 0.0382 0.3814 1.0
H H6 4 0.4138 0.2406 0.1172 1.0
H H7 4 0.4227 0.1092 0.4849 1.0
H H8 4 0.4297 0.0688 0.2003 1.0
C C9 4 0.1493 0.1250 0.8249 1.0
C C10 4 0.1597 0.0221 0.8758 1.0
C C11 4 0.1809 0.6984 0.4836 1.0
C C12 4 0.2432 0.2086 0.9130 1.0
C C13 4 0.2657 0.5006 0.5181 1.0
C C14 4 0.2781 0.6083 0.5820 1.0
C C15 4 0.2906 0.1020 0.4390 1.0
C C16 4 0.3497 0.1859 0.0560 1.0
C C17 4 0.3586 0.0831 0.1051 1.0
Br Br18 4 0.2060 0.6654 0.0786 1.0
O O19 4 0.2187 0.1925 0.3513 1.0
O O20 4 0.3621 0.6246 0.7083 1.0
]
|
[0.274,0.301,0.19,0.318,0.319,0.158,0.505,0.658,0.557,0.348,0.425,0.463,0.427,0.611,0.339,0.505,0.328,0.256,0.43,0.535,1.0,0.771,0.423,0.412,0.319,0.297,0.28,0.203,0.197,0.19,0.189,0.183,0.172,0.172,0.169,0.168,0.166,0.165,0.162,0.162]
|
COD
|
2218663
|
C6H4N2S4
|
data_[H8C12S8N4]
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 [3.9664]
_cell_length_b [10.1220]
_cell_length_c [11.4854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C3S2N]
_chemical_formula_sum '[H8 C12 S8 N4]'
_cell_volume [449.9427]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1533 0.6168 0.7028 1.0
H H1 4 0.4936 0.0393 0.6268 1.0
C C2 4 0.2398 0.6727 0.7666 1.0
C C3 4 0.3831 0.6238 0.4030 1.0
C C4 4 0.4444 0.6280 0.8654 1.0
S S5 4 0.1392 0.6608 0.2607 1.0
S S6 4 0.4049 0.2397 0.5193 1.0
N N7 4 0.3948 0.5048 0.4423 1.0
]
|
[0.277,0.294,0.434,0.355,0.195,0.577,0.407,0.255,0.342,0.633,0.565,0.201,0.564,0.531,0.396,0.64,0.557,0.844,0.356,0.512,1.0,0.726,0.478,0.412,0.337,0.308,0.293,0.282,0.27,0.237,0.226,0.22,0.18,0.171,0.154,0.145,0.143,0.136,0.135,0.133]
|
COD
|
2221005
|
C6H8Cl3NO
|
data_[H32C24N4Cl12O4]
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 [7.6790]
_cell_length_b [6.4760]
_cell_length_c [19.6680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8529]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C6NCl3O]
_chemical_formula_sum '[H32 C24 N4 Cl12 O4]'
_cell_volume [940.8740]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0060 0.6990 0.2060 1.0
H H1 4 0.1560 0.5870 0.2230 1.0
H H2 4 0.1600 0.7120 0.0650 1.0
H H3 4 0.2190 0.0460 0.9000 1.0
H H4 4 0.2620 0.6280 0.6790 1.0
H H5 4 0.3200 0.0790 0.1920 1.0
H H6 4 0.3720 0.1970 0.4760 1.0
H H7 4 0.4508 0.5830 0.6868 1.0
C C8 4 0.1792 0.6398 0.4735 1.0
C C9 4 0.2089 0.6651 0.5460 1.0
C C10 4 0.2356 0.0333 0.9463 1.0
C C11 4 0.2980 0.5096 0.5902 1.0
C C12 4 0.3243 0.1873 0.9907 1.0
C C13 4 0.3578 0.1657 0.0634 1.0
N N14 4 0.3322 0.5359 0.6664 1.0
Cl Cl15 4 0.0690 0.6658 0.9174 1.0
Cl Cl16 4 0.2816 0.2184 0.7790 1.0
Cl Cl17 4 0.4732 0.1438 0.6196 1.0
O O18 4 0.1055 0.6803 0.1956 1.0
]
|
[0.324,0.354,0.259,0.34,0.333,0.355,0.426,0.504,0.504,0.259,0.721,0.671,0.604,0.372,0.503,0.32,0.303,0.376,0.314,0.647,1.0,0.531,0.392,0.367,0.36,0.334,0.256,0.24,0.212,0.197,0.168,0.155,0.152,0.151,0.145,0.145,0.141,0.139,0.132,0.128]
|
COD
|
2214803
|
F14H2K4Zr2
|
data_[K16Zr8H8F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.5211]
_cell_length_b [13.3641]
_cell_length_c [11.4457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K2ZrHF7]
_chemical_formula_sum '[K16 Zr8 H8 F56]'
_cell_volume [1303.4001]
_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 0.1109 0.6068 0.9315 1.0
K K1 8 0.1515 0.1708 0.2596 1.0
Zr Zr2 8 0.0945 0.6189 0.5405 1.0
H H3 8 0.1650 0.0108 0.6980 1.0
F F4 8 0.0745 0.7002 0.3920 1.0
F F5 8 0.0822 0.0431 0.0635 1.0
F F6 8 0.0903 0.5333 0.1867 1.0
F F7 8 0.0978 0.1541 0.8715 1.0
F F8 8 0.1690 0.7463 0.0934 1.0
F F9 8 0.1947 0.0812 0.4708 1.0
F F10 8 0.2004 0.5849 0.6992 1.0
]
|
[0.296,0.478,0.89,0.349,0.471,0.255,0.786,0.679,0.463,0.645,0.172,0.579,0.881,0.673,0.59,0.504,0.564,0.755,0.765,0.736,1.0,0.625,0.61,0.571,0.571,0.418,0.416,0.415,0.354,0.342,0.34,0.339,0.335,0.305,0.289,0.271,0.259,0.251,0.242,0.241]
|
COD
|
2239712
|
C14H10Cl2MnN2S2
|
data_[Mn4H40C56S8N8Cl8]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [14.7610]
_cell_length_b [14.7610]
_cell_length_c [7.1700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [MnH10C14S2(NCl)2]
_chemical_formula_sum '[Mn4 H40 C56 S8 N8 Cl8]'
_cell_volume [1562.2507]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.5000 0.0000 1.0
H H1 8 0.0112 0.1137 0.0000 1.0
H H2 8 0.0204 0.7091 0.5000 1.0
H H3 8 0.0264 0.2692 0.0000 1.0
H H4 8 0.0468 0.1303 0.5000 1.0
H H5 8 0.1340 0.2605 0.5000 1.0
C C6 8 0.0307 0.7573 0.0000 1.0
C C7 8 0.0403 0.8499 0.0000 1.0
C C8 8 0.0817 0.6948 0.5000 1.0
C C9 8 0.1092 0.7038 0.0000 1.0
C C10 8 0.1096 0.1258 0.5000 1.0
C C11 8 0.1612 0.2037 0.5000 1.0
C C12 8 0.1950 0.7453 0.0000 1.0
S S13 8 0.1635 0.7782 0.5000 1.0
N N14 8 0.1088 0.6121 0.5000 1.0
Cl Cl15 8 0.0851 0.4149 0.2500 1.0
]
|
[0.133,0.268,0.714,0.544,0.234,0.428,0.307,0.563,0.548,0.794,0.389,0.343,0.309,0.9,0.774,0.634,0.699,0.3,0.566,0.243,1.0,0.82,0.162,0.142,0.127,0.114,0.106,0.099,0.095,0.089,0.077,0.074,0.073,0.072,0.069,0.069,0.064,0.061,0.06,0.059]
|
COD
|
4002072
|
C6H7O5PV
|
data_[V8P8H40C48O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [28.5000]
_cell_length_b [7.1800]
_cell_length_c [9.4200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [VPH5C6O5]
_chemical_formula_sum '[V8 P8 H40 C48 O40]'
_cell_volume [1912.8335]
_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
[
V V0 8 0.2434 0.1589 0.7416 1
P P1 8 0.1855 0.1347 0.0103 1
H H2 8 0.0020 0.2531 0.4391 1
H H3 8 0.0306 0.3976 0.8900 1
H H4 8 0.0423 0.0391 0.2188 1
H H5 8 0.1113 0.3543 0.8641 1
H H6 8 0.1202 0.0197 0.6800 1
C C7 8 0.0302 0.2290 0.0510 1
C C8 8 0.0491 0.3150 0.9520 1
C C9 8 0.0561 0.1010 0.1450 1
C C10 8 0.0975 0.2870 0.9350 1
C C11 8 0.1024 0.0700 0.1220 1
C C12 8 0.1242 0.1610 0.0210 1
O O13 8 0.1906 0.1340 0.8540 1
O O14 8 0.2017 0.3760 0.3860 1
O O15 8 0.2026 0.0490 0.5798 1
O O16 8 0.2107 0.3040 0.0864 1
O O17 8 0.2386 0.3770 0.7023 1
]
|
[0.387,0.894,0.584,0.659,0.639,0.428,0.639,0.985,0.725,0.925,0.284,0.528,0.536,0.565,0.209,0.702,0.817,0.836,0.925,0.174,1.0,0.903,0.832,0.784,0.711,0.702,0.7,0.688,0.661,0.64,0.611,0.607,0.591,0.591,0.564,0.52,0.511,0.508,0.502,0.502]
|
COD
|
2208635
|
C6H5FN2O4
|
data_[H20C24N8O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9730]
_cell_length_b [17.0930]
_cell_length_c [9.4881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6N2O4F]
_chemical_formula_sum '[H20 C24 N8 O16 F4]'
_cell_volume [737.4191]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0383 0.6766 0.4832 1.0
H H1 4 0.2060 0.0640 0.7020 1.0
H H2 4 0.3329 0.2291 0.5385 1.0
H H3 4 0.3742 0.7257 0.8119 1.0
H H4 4 0.4110 0.5675 0.0360 1.0
C C5 4 0.0104 0.0877 0.1562 1.0
C C6 4 0.0889 0.1536 0.1084 1.0
C C7 4 0.1962 0.0505 0.2982 1.0
C C8 4 0.2827 0.1718 0.7156 1.0
C C9 4 0.4150 0.2336 0.6499 1.0
C C10 4 0.4517 0.6575 0.1693 1.0
N N11 4 0.3559 0.1882 0.1929 1.0
N N12 4 0.4608 0.0874 0.3721 1.0
O O13 4 0.1333 0.5087 0.8528 1.0
O O14 4 0.1537 0.1858 0.7956 1.0
O O15 4 0.2218 0.6889 0.0886 1.0
O O16 4 0.3236 0.1009 0.6720 1.0
F F17 4 0.2645 0.5512 0.4302 1.0
]
|
[0.329,0.532,0.394,0.115,0.546,0.427,0.249,0.287,0.231,0.791,0.207,0.278,0.224,0.542,0.536,0.422,0.928,0.475,0.269,0.405,1.0,0.859,0.676,0.645,0.598,0.596,0.518,0.47,0.368,0.341,0.301,0.298,0.296,0.265,0.263,0.253,0.24,0.225,0.219,0.205]
|
COD
|
2201821
|
C2HBr3O2
|
data_[H8C16Br24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1679]
_cell_length_b [5.7966]
_cell_length_c [19.8210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HC2Br3O2]
_chemical_formula_sum '[H8 C16 Br24 O16]'
_cell_volume [1249.5744]
_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 0.1340 0.0140 0.0280 1.0
C C1 8 0.0599 0.2358 0.0660 1.0
C C2 8 0.1044 0.4116 0.1244 1.0
Br Br3 8 0.0255 0.3756 0.8695 1.0
Br Br4 8 0.1493 0.7701 0.7088 1.0
Br Br5 8 0.2461 0.4203 0.6101 1.0
O O6 8 0.0494 0.2079 0.4589 1.0
O O7 8 0.1499 0.1241 0.0491 1.0
]
|
[0.297,0.83,0.716,0.636,0.53,0.818,0.883,0.716,0.494,0.204,0.357,0.482,0.628,0.43,0.381,0.943,0.259,0.727,0.7,0.902,1.0,0.954,0.885,0.87,0.763,0.558,0.53,0.498,0.481,0.471,0.467,0.458,0.414,0.389,0.385,0.383,0.375,0.363,0.357,0.354]
|
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