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
|
2239481
|
C8H3N3O2
|
data_[H24C64N24O16]
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 [9.2013]
_cell_length_b [13.2578]
_cell_length_c [12.8642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H3C8N3O2]
_chemical_formula_sum '[H24 C64 N24 O16]'
_cell_volume [1569.2908]
_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 0.0173 0.2163 0.7670 1.0
H H1 8 0.0746 0.1161 0.5294 1.0
H H2 8 0.1683 0.1718 0.1745 1.0
C C3 8 0.0339 0.2069 0.4049 1.0
C C4 8 0.0589 0.2255 0.3004 1.0
C C5 8 0.0932 0.1263 0.4581 1.0
C C6 8 0.1507 0.1609 0.2464 1.0
C C7 8 0.1831 0.0612 0.4031 1.0
C C8 8 0.1889 0.5124 0.2432 1.0
C C9 8 0.2131 0.0791 0.2975 1.0
C C10 8 0.2454 0.5250 0.9547 1.0
N N11 8 0.0604 0.7230 0.5370 1.0
N N12 8 0.1085 0.0400 0.7018 1.0
N N13 8 0.2083 0.0951 0.9947 1.0
O O14 8 0.0654 0.7314 0.4422 1.0
O O15 8 0.1281 0.6602 0.5871 1.0
]
|
[0.292,0.295,0.67,0.274,0.367,0.452,0.24,0.261,0.541,0.549,0.35,0.183,0.446,0.348,0.337,0.299,0.82,0.64,0.622,0.365,1.0,0.908,0.72,0.641,0.511,0.488,0.481,0.474,0.443,0.419,0.408,0.407,0.382,0.339,0.337,0.328,0.327,0.301,0.286,0.278]
|
COD
|
2231435
|
C14H16N2S2
|
data_[H32C28S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5831]
_cell_length_b [9.3939]
_cell_length_c [13.5894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7SN]
_chemical_formula_sum '[H32 C28 S4 N4]'
_cell_volume [674.6837]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0456 0.6893 0.2439 1.0
H H1 4 0.0822 0.5926 0.5887 1.0
H H2 4 0.1966 0.0264 0.9554 1.0
H H3 4 0.2292 0.0330 0.3940 1.0
H H4 4 0.3401 0.6244 0.0503 1.0
H H5 4 0.3499 0.7060 0.5619 1.0
H H6 4 0.4085 0.7205 0.9659 1.0
H H7 4 0.4679 0.5930 0.3188 1.0
C C8 4 0.0287 0.7232 0.9491 1.0
C C9 4 0.0508 0.0606 0.9752 1.0
C C10 4 0.0573 0.0123 0.3568 1.0
C C11 4 0.0659 0.1072 0.6262 1.0
C C12 4 0.1003 0.6021 0.2228 1.0
C C13 4 0.3062 0.7148 0.0124 1.0
C C14 4 0.3377 0.5482 0.2646 1.0
S S15 4 0.3751 0.1098 0.7085 1.0
N N16 4 0.1302 0.1804 0.0475 1.0
]
|
[0.199,0.324,0.267,0.553,0.253,0.308,0.323,0.26,0.498,0.467,0.247,0.576,0.186,0.454,0.604,0.446,0.499,0.891,0.206,0.61,1.0,0.953,0.794,0.706,0.668,0.513,0.508,0.472,0.457,0.44,0.387,0.36,0.338,0.321,0.318,0.318,0.256,0.252,0.243,0.24]
|
COD
|
2011406
|
K3NaSe8Sn3
|
data_[K6Na2Sn6Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [8.1210]
_cell_length_b [8.1210]
_cell_length_c [13.6720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [K3NaSn3Se8]
_chemical_formula_sum '[K6 Na2 Sn6 Se16]'
_cell_volume [901.6772]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2773 1.0
K K1 2 0.0000 0.0000 0.0000 1.0
Na Na2 2 0.0000 0.5000 0.0000 1.0
Sn Sn3 4 0.0000 0.5000 0.2458 1.0
Sn Sn4 2 0.0000 0.5000 0.5000 1.0
Se Se5 8 0.1642 0.3358 0.6220 1.0
Se Se6 8 0.1811 0.3189 0.1473 1.0
]
|
[0.381,0.595,0.527,0.346,0.771,0.582,0.558,0.309,0.49,0.171,0.826,0.886,0.534,0.703,0.815,0.677,0.721,0.643,0.523,0.623,1.0,0.881,0.811,0.795,0.732,0.462,0.387,0.372,0.367,0.355,0.347,0.277,0.275,0.237,0.228,0.221,0.22,0.176,0.173,0.16]
|
COD
|
2105048
|
C6H10N2O2
|
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 [6.5030]
_cell_length_b [6.4180]
_cell_length_c [17.4356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7968]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C3NO]
_chemical_formula_sum '[H40 C24 N8 O8]'
_cell_volume [684.6879]
_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 0.0142 0.2492 0.8646 1.0
H H1 4 0.0310 0.2305 0.2138 1.0
H H2 4 0.1318 0.1260 0.4457 1.0
H H3 4 0.1779 0.1034 0.6912 1.0
H H4 4 0.2097 0.0200 0.0557 1.0
H H5 4 0.3259 0.1068 0.8668 1.0
H H6 4 0.3344 0.1380 0.1354 1.0
H H7 4 0.3938 0.5618 0.0866 1.0
H H8 4 0.4312 0.1958 0.9559 1.0
H H9 4 0.4699 0.6731 0.1723 1.0
C C10 4 0.0262 0.1994 0.0958 1.0
C C11 4 0.0386 0.1752 0.6714 1.0
C C12 4 0.1373 0.1614 0.3923 1.0
C C13 4 0.3254 0.5656 0.8335 1.0
C C14 4 0.3520 0.2325 0.8996 1.0
C C15 4 0.4802 0.1109 0.3690 1.0
N N16 4 0.1349 0.5253 0.8449 1.0
N N17 4 0.2105 0.1080 0.0971 1.0
O O18 4 0.1478 0.6813 0.4604 1.0
O O19 4 0.3620 0.7214 0.7989 1.0
]
|
[0.237,0.24,0.286,0.362,0.473,0.401,0.286,0.216,0.305,0.332,0.565,0.368,0.66,0.459,0.428,0.345,0.329,0.628,0.429,0.673,1.0,0.937,0.936,0.663,0.529,0.464,0.448,0.435,0.388,0.371,0.319,0.315,0.249,0.247,0.236,0.227,0.225,0.216,0.211,0.205]
|
COD
|
2021757
|
C8H10CoN4O6
|
data_[Co2H20C16N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1145]
_cell_length_b [10.6123]
_cell_length_c [10.4179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH10C8(N2O3)2]
_chemical_formula_sum '[Co2 H20 C16 N8 O12]'
_cell_volume [560.1387]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0760 0.0260 0.8430 1.0
H H2 4 0.1290 0.7157 0.0645 1.0
H H3 4 0.1925 0.5353 0.9308 1.0
H H4 4 0.1980 0.1320 0.8370 1.0
H H5 4 0.4974 0.0945 0.7102 1.0
C C6 4 0.2359 0.7116 0.0014 1.0
C C7 4 0.2691 0.6083 0.9273 1.0
C C8 4 0.2956 0.1591 0.1897 1.0
C C9 4 0.4855 0.2369 0.1277 1.0
N N10 4 0.3895 0.6913 0.4660 1.0
N N11 4 0.4455 0.6418 0.8467 1.0
O O12 4 0.1848 0.2009 0.2793 1.0
O O13 4 0.2152 0.0560 0.8470 1.0
O O14 4 0.2627 0.0477 0.1426 1.0
]
|
[0.295,0.194,0.487,0.509,0.608,0.569,0.133,0.563,0.247,0.574,0.61,0.303,0.363,0.339,0.457,0.581,0.499,0.782,0.6,0.603,1.0,0.707,0.468,0.462,0.436,0.369,0.363,0.354,0.354,0.34,0.336,0.333,0.291,0.28,0.254,0.235,0.223,0.218,0.216,0.216]
|
COD
|
2206120
|
C4H4N2O3
|
data_[H16C16N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.8966]
_cell_length_b [7.2049]
_cell_length_c [14.7190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H4C4N2O3]
_chemical_formula_sum '[H16 C16 N8 O12]'
_cell_volume [519.2792]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0851 0.1865 0.1244 1.0
H H1 4 0.0987 0.7723 0.6057 1.0
H H2 4 0.2109 0.1518 0.0255 1.0
H H3 4 0.2170 0.5880 0.2108 1.0
C C4 4 0.0154 0.8348 0.8720 1.0
C C5 4 0.0290 0.6432 0.9193 1.0
C C6 4 0.1642 0.8486 0.1759 1.0
C C7 4 0.2475 0.1460 0.0909 1.0
N N8 4 0.1851 0.0445 0.6164 1.0
N N9 4 0.2086 0.3219 0.6834 1.0
O O10 4 0.0429 0.3944 0.2851 1.0
O O11 4 0.1694 0.9632 0.8811 1.0
O O12 4 0.1952 0.5928 0.9742 1.0
]
|
[0.285,0.365,0.269,0.152,0.243,0.368,0.421,0.317,0.563,0.43,0.242,0.365,0.408,0.337,0.439,0.659,0.419,0.701,0.479,0.736,1.0,0.906,0.624,0.606,0.479,0.458,0.433,0.432,0.378,0.26,0.228,0.217,0.212,0.202,0.198,0.186,0.176,0.17,0.166,0.16]
|
COD
|
1560921
|
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 [Pmna]
_cell_length_a [13.0000]
_cell_length_b [8.7040]
_cell_length_c [8.9560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1013.3893]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.2230 0.8102 1.0
P P1 8 0.1649 0.2635 0.4510 1.0
P P2 4 0.0000 0.1852 0.2450 1.0
P P3 4 0.1724 0.5000 0.0000 1.0
P P4 4 0.2020 0.0000 0.0000 1.0
O O5 8 0.0941 0.2848 0.3117 1.0
O O6 8 0.1129 0.2723 0.5956 1.0
O O7 8 0.1172 0.4188 0.8810 1.0
O O8 8 0.1483 0.0875 0.8835 1.0
O O9 8 0.2191 0.1098 0.4140 1.0
O O10 8 0.2474 0.3872 0.4178 1.0
O O11 4 0.0000 0.0309 0.3116 1.0
O O12 4 0.0000 0.2094 0.0820 1.0
]
|
[0.273,0.318,0.417,0.677,0.713,0.22,0.477,0.447,0.752,0.872,0.583,0.715,0.745,0.892,0.673,0.344,0.268,0.487,0.219,0.571,1.0,0.783,0.678,0.559,0.542,0.507,0.488,0.485,0.445,0.426,0.39,0.37,0.344,0.339,0.321,0.308,0.291,0.282,0.28,0.279]
|
COD
|
2239775
|
C6H6ClN3O2
|
data_[H12C12N6Cl2O4]
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 [Pc]
_cell_length_a [3.9110]
_cell_length_b [10.1360]
_cell_length_c [9.8480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H6C6N3ClO2]
_chemical_formula_sum '[H12 C12 N6 Cl2 O4]'
_cell_volume [385.8912]
_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 0.2878 0.2793 0.6476 1.0
H H1 2 0.4174 0.4871 0.1911 1.0
H H2 2 0.4322 0.1594 0.7229 1.0
H H3 2 0.4795 0.4801 0.8485 1.0
H H4 2 0.5923 0.1118 0.2754 1.0
H H5 2 0.7904 0.4785 0.7650 1.0
C C6 2 0.1205 0.1186 0.5586 1.0
C C7 2 0.5760 0.4789 0.2751 1.0
C C8 2 0.7362 0.0804 0.3525 1.0
C C9 2 0.8591 0.3139 0.4214 1.0
C C10 2 0.9020 0.1715 0.4414 1.0
C C11 2 0.9749 0.0851 0.9819 1.0
N N12 2 0.1550 0.0104 0.0759 1.0
N N13 2 0.3017 0.1949 0.6544 1.0
N N14 2 0.7645 0.0485 0.8675 1.0
Cl Cl15 2 0.0210 0.2532 0.0060 1.0
O O16 2 0.6389 0.3421 0.3059 1.0
O O17 2 0.9976 0.3988 0.4968 1.0
]
|
[0.323,0.194,0.255,0.194,0.668,0.306,0.31,0.31,0.528,0.528,0.561,0.631,0.427,0.427,0.528,0.443,0.323,0.35,0.474,0.474,1.0,0.282,0.278,0.256,0.231,0.142,0.137,0.136,0.12,0.116,0.094,0.087,0.087,0.086,0.085,0.08,0.074,0.073,0.069,0.068]
|
COD
|
2218477
|
Br3EuH12O6
|
data_[Eu2H24Br6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
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/c]
_cell_length_a [8.1672]
_cell_length_b [6.7538]
_cell_length_c [12.5451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [EuH12(BrO2)3]
_chemical_formula_sum '[Eu2 H24 Br6 O12]'
_cell_volume [552.0821]
_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
[
Eu Eu0 2 0.5000 0.1645 0.2500 1.0
H H1 4 0.0720 0.2580 0.0500 1.0
H H2 4 0.1480 0.3360 0.9940 1.0
H H3 4 0.1830 0.0460 0.7530 1.0
H H4 4 0.2530 0.0980 0.3420 1.0
H H5 4 0.3210 0.4560 0.3150 1.0
H H6 4 0.4820 0.4740 0.6240 1.0
Br Br7 4 0.2939 0.1585 0.5533 1.0
Br Br8 2 0.0000 0.3685 0.7500 1.0
O O9 4 0.1772 0.3097 0.0676 1.0
O O10 4 0.2413 0.0620 0.2757 1.0
O O11 4 0.4434 0.4262 0.3524 1.0
]
|
[0.355,0.397,0.742,0.217,0.659,0.475,0.36,0.708,0.355,0.769,0.395,0.398,0.603,0.631,0.588,0.669,0.611,0.912,0.4,0.859,1.0,0.906,0.735,0.665,0.628,0.613,0.591,0.564,0.537,0.464,0.45,0.436,0.425,0.421,0.414,0.409,0.406,0.401,0.394,0.373]
|
COD
|
2200854
|
C14H16N2O6S2
|
data_[H32C28S4N4O12]
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 [12.4152]
_cell_length_b [5.3266]
_cell_length_c [13.8046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7SNO3]
_chemical_formula_sum '[H32 C28 S4 N4 O12]'
_cell_volume [830.4939]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0118 0.7239 0.4563 1.0
H H1 4 0.0243 0.0267 0.6147 1.0
H H2 4 0.1211 0.1725 0.5876 1.0
H H3 4 0.1709 0.0140 0.8108 1.0
H H4 4 0.2386 0.2460 0.3784 1.0
H H5 4 0.2653 0.1600 0.7804 1.0
H H6 4 0.2720 0.5990 0.6475 1.0
H H7 4 0.4153 0.6438 0.8886 1.0
C C8 4 0.0516 0.1923 0.6035 1.0
C C9 4 0.2039 0.1790 0.8072 1.0
C C10 4 0.3187 0.7400 0.5400 1.0
C C11 4 0.4000 0.1032 0.1470 1.0
C C12 4 0.4128 0.6363 0.5104 1.0
C C13 4 0.4489 0.7149 0.4329 1.0
C C14 4 0.4619 0.0711 0.0750 1.0
S S15 4 0.0901 0.1241 0.2203 1.0
N N16 4 0.3159 0.5871 0.6195 1.0
O O17 4 0.1490 0.6105 0.7035 1.0
O O18 4 0.2543 0.5812 0.0015 1.0
O O19 4 0.4164 0.2392 0.7147 1.0
]
|
[0.243,0.806,0.596,0.664,0.431,0.475,0.232,0.28,0.284,0.28,0.683,0.771,0.691,0.772,0.579,0.62,0.59,0.436,0.591,0.909,1.0,0.846,0.783,0.622,0.49,0.421,0.379,0.303,0.247,0.225,0.219,0.217,0.196,0.193,0.184,0.18,0.16,0.153,0.148,0.142]
|
COD
|
2235817
|
C18H24O12
|
data_[H48C36O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9010]
_cell_length_b [14.0130]
_cell_length_c [5.8572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H4C3O2]
_chemical_formula_sum '[H48 C36 O24]'
_cell_volume [1050.2213]
_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 8 0.0640 0.1474 0.1920 1.0
H H1 8 0.1009 0.4022 0.6338 1.0
H H2 8 0.1226 0.0559 0.8650 1.0
H H3 8 0.1473 0.2143 0.1019 1.0
H H4 8 0.1826 0.1359 0.2864 1.0
H H5 4 0.0515 0.5000 0.2053 1.0
H H6 4 0.1257 0.0000 0.6342 1.0
C C7 8 0.0574 0.4095 0.4850 1.0
C C8 8 0.1162 0.2500 0.4201 1.0
C C9 8 0.1286 0.1808 0.2336 1.0
C C10 4 0.0858 0.5000 0.3645 1.0
C C11 4 0.1486 0.0000 0.7967 1.0
C C12 4 0.2365 0.5000 0.1635 1.0
O O13 8 0.0772 0.3333 0.3305 1.0
O O14 8 0.1360 0.2353 0.6210 1.0
O O15 4 0.1831 0.5000 0.9821 1.0
O O16 4 0.1973 0.5000 0.3659 1.0
]
|
[0.712,0.368,0.423,0.104,0.244,0.71,0.771,0.579,0.364,0.728,0.763,0.242,0.646,0.766,0.71,0.809,0.731,0.313,0.55,0.565,1.0,0.88,0.791,0.788,0.632,0.567,0.428,0.299,0.298,0.298,0.273,0.269,0.262,0.231,0.202,0.201,0.185,0.183,0.176,0.169]
|
COD
|
2011396
|
C7H2Cl3N
|
data_[H8C28N4Cl12]
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 [4.5907]
_cell_length_b [15.9750]
_cell_length_c [11.1730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C7NCl3]
_chemical_formula_sum '[H8 C28 N4 Cl12]'
_cell_volume [812.9501]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3941 0.0005 0.3367 1.0
H H1 4 0.4133 0.2483 0.8942 1.0
C C2 4 0.0658 0.1624 0.0341 1.0
C C3 4 0.2700 0.6441 0.3029 1.0
C C4 4 0.3545 0.7133 0.2393 1.0
C C5 4 0.3643 0.5643 0.2735 1.0
C C6 4 0.3803 0.1245 0.3785 1.0
C C7 4 0.4599 0.0546 0.3169 1.0
C C8 4 0.4707 0.2043 0.3513 1.0
N N9 4 0.0899 0.6540 0.3925 1.0
Cl Cl10 4 0.1635 0.1115 0.4934 1.0
Cl Cl11 4 0.2328 0.6888 0.7740 1.0
Cl Cl12 4 0.2564 0.0216 0.8496 1.0
]
|
[0.935,0.95,0.999,0.824,0.786,0.968,0.944,0.967,0.865,0.987,0.857,0.834,0.869,0.962,0.93,0.87,0.917,0.802,0.887,0.975,1.0,0.934,0.895,0.831,0.817,0.799,0.798,0.798,0.777,0.762,0.759,0.756,0.735,0.732,0.73,0.726,0.723,0.718,0.717,0.711]
|
COD
|
2215242
|
C5H6ClNO5
|
data_[H12C10N2Cl2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2890]
_cell_length_b [8.3080]
_cell_length_c [9.0470]
_cell_angle_alpha [100.3460]
_cell_angle_beta [94.2860]
_cell_angle_gamma [101.7320]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C5NClO5]
_chemical_formula_sum '[H12 C10 N2 Cl2 O10]'
_cell_volume [380.3384]
_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 0.1137 0.4921 0.3313 1.0
H H1 2 0.2373 0.8933 0.8903 1.0
H H2 2 0.2900 0.4244 0.1012 1.0
H H3 2 0.3169 0.8974 0.6535 1.0
H H4 2 0.4320 0.2452 0.4742 1.0
H H5 2 0.4392 0.7287 0.0183 1.0
C C6 2 0.3338 0.3534 0.3016 1.0
C C7 2 0.3469 0.8310 0.8432 1.0
C C8 2 0.3726 0.3587 0.1528 1.0
C C9 2 0.4560 0.2523 0.3746 1.0
C C10 2 0.4666 0.7332 0.9187 1.0
N N11 2 0.3914 0.8349 0.7001 1.0
Cl Cl12 2 0.0014 0.1899 0.7356 1.0
O O13 2 0.0107 0.3626 0.7995 1.0
O O14 2 0.0803 0.9099 0.1552 1.0
O O15 2 0.1783 0.8632 0.3986 1.0
O O16 2 0.1810 0.4377 0.3836 1.0
O O17 2 0.2552 0.1717 0.7028 1.0
]
|
[0.293,0.254,0.223,0.231,0.234,0.248,0.347,0.278,0.299,0.31,0.515,0.251,0.341,0.632,0.391,0.335,0.375,0.292,0.455,0.409,1.0,0.646,0.557,0.317,0.315,0.285,0.269,0.243,0.24,0.227,0.208,0.205,0.179,0.172,0.172,0.15,0.147,0.146,0.141,0.126]
|
COD
|
2226790
|
C14H12Cl4Sn
|
data_[Sn4H48C56Cl16]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.0750]
_cell_length_b [4.7757]
_cell_length_c [13.3389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnH12(C7Cl2)2]
_chemical_formula_sum '[Sn4 H48 C56 Cl16]'
_cell_volume [1538.4182]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0362 0.7500 1.0
H H1 8 0.0583 0.2217 0.1527 1.0
H H2 8 0.0829 0.1866 0.5727 1.0
H H3 8 0.0879 0.2798 0.2798 1.0
H H4 8 0.1484 0.4751 0.0813 1.0
H H5 8 0.2180 0.3610 0.2469 1.0
H H6 8 0.2228 0.4050 0.9050 1.0
C C7 8 0.0707 0.1330 0.2250 1.0
C C8 8 0.1113 0.2290 0.6406 1.0
C C9 8 0.1128 0.0857 0.7327 1.0
C C10 8 0.1502 0.4316 0.6454 1.0
C C11 8 0.1555 0.1557 0.8308 1.0
C C12 8 0.1916 0.4987 0.7436 1.0
C C13 8 0.1945 0.3602 0.8373 1.0
Cl Cl14 8 0.0337 0.3592 0.8956 1.0
Cl Cl15 8 0.1608 0.0185 0.4488 1.0
]
|
[0.441,0.724,0.637,0.663,0.446,0.159,0.274,0.488,0.427,0.562,0.163,0.847,0.551,0.415,0.399,0.949,0.24,0.973,0.65,0.469,1.0,0.898,0.761,0.709,0.686,0.654,0.506,0.504,0.431,0.401,0.401,0.385,0.364,0.361,0.357,0.35,0.338,0.315,0.31,0.307]
|
COD
|
2207378
|
I6OSm4
|
data_[Sm8I12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.4415]
_cell_length_b [10.4415]
_cell_length_c [8.0464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Sm4I6O]
_chemical_formula_sum '[Sm8 I12 O2]'
_cell_volume [759.7278]
_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
[
Sm Sm0 6 0.2052 0.4104 0.0885 1.0
Sm Sm1 2 0.3333 0.6667 0.6976 1.0
I I2 6 0.0692 0.5346 0.3937 1.0
I I3 6 0.1345 0.2691 0.7096 1.0
O O4 2 0.3333 0.6667 0.9950 1.0
]
|
[0.511,0.798,0.397,0.289,0.381,0.218,0.629,0.683,0.862,0.511,0.549,0.417,0.927,0.714,0.966,0.289,0.315,0.511,0.397,0.484,1.0,0.865,0.75,0.718,0.717,0.64,0.439,0.438,0.436,0.42,0.394,0.339,0.328,0.315,0.313,0.311,0.309,0.303,0.301,0.293]
|
COD
|
2240786
|
C14H8N6Ni2
|
data_[Ni8H32C56N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.5190]
_cell_length_b [16.6980]
_cell_length_c [12.0190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH4C7N3]
_chemical_formula_sum '[Ni8 H32 C56 N24]'
_cell_volume [1308.1747]
_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
[
Ni Ni0 4 0.0000 0.0000 0.0000 1.0
Ni Ni1 4 0.0000 0.3713 0.2500 1.0
H H2 8 0.0600 0.4090 0.8920 1.0
H H3 8 0.0620 0.2840 0.5620 1.0
H H4 8 0.1080 0.1710 0.8840 1.0
H H5 8 0.1360 0.0777 0.2110 1.0
C C6 8 0.0529 0.2900 0.8992 1.0
C C7 8 0.0950 0.2005 0.2170 1.0
C C8 8 0.1277 0.6360 0.3738 1.0
C C9 8 0.1574 0.2235 0.8653 1.0
C C10 8 0.1817 0.0728 0.5669 1.0
C C11 8 0.1937 0.1311 0.1855 1.0
C C12 8 0.1973 0.0264 0.8957 1.0
N N13 8 0.1675 0.2730 0.1906 1.0
N N14 8 0.1828 0.4516 0.1654 1.0
N N15 8 0.2069 0.3867 0.3857 1.0
]
|
[0.466,0.294,0.287,0.334,0.718,0.289,0.511,0.775,0.542,0.87,0.372,0.568,0.971,0.503,0.229,0.473,0.716,0.78,0.181,0.728,1.0,0.915,0.493,0.493,0.472,0.376,0.365,0.325,0.31,0.301,0.3,0.299,0.296,0.285,0.272,0.271,0.261,0.258,0.255,0.248]
|
COD
|
2237924
|
C14H8Cl2N4O2
|
data_[H32C56N16Cl8O8]
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 [9.9618]
_cell_length_b [10.2196]
_cell_length_c [14.6010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C7N2ClO]
_chemical_formula_sum '[H32 C56 N16 Cl8 O8]'
_cell_volume [1427.2171]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0979 0.0516 0.1470 1.0
H H1 8 0.1203 0.3246 0.7159 1.0
H H2 8 0.2196 0.2121 0.6178 1.0
H H3 4 0.0000 0.0605 0.7500 1.0
H H4 4 0.0000 0.3923 0.2500 1.0
C C5 8 0.0465 0.3052 0.0343 1.0
C C6 8 0.0548 0.2312 0.1881 1.0
C C7 8 0.0578 0.0969 0.1880 1.0
C C8 8 0.0747 0.3213 0.6510 1.0
C C9 8 0.1077 0.3751 0.9733 1.0
C C10 8 0.1343 0.2536 0.5922 1.0
C C11 4 0.0000 0.0305 0.2500 1.0
C C12 4 0.0000 0.3013 0.2500 1.0
N N13 8 0.0479 0.3834 0.8819 1.0
N N14 8 0.0726 0.2455 0.4978 1.0
Cl Cl15 8 0.2354 0.0454 0.9804 1.0
O O16 8 0.1166 0.3019 0.1285 1.0
]
|
[0.343,0.416,0.418,0.46,0.463,0.283,0.522,0.358,0.487,0.428,0.869,0.397,0.283,0.714,0.676,0.913,0.487,0.898,0.236,0.579,1.0,0.92,0.474,0.463,0.438,0.331,0.305,0.298,0.27,0.267,0.266,0.262,0.258,0.246,0.229,0.227,0.212,0.204,0.196,0.187]
|
COD
|
2233405
|
C12H20N2O6
|
data_[H40C24N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3578]
_cell_length_b [7.8579]
_cell_length_c [10.9481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C6NO3]
_chemical_formula_sum '[H40 C24 N4 O12]'
_cell_volume [677.8825]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0120 0.7358 0.4704 1.0
H H1 4 0.0441 0.0500 0.7964 1.0
H H2 4 0.1153 0.6014 0.2728 1.0
H H3 4 0.1590 0.0514 0.5993 1.0
H H4 4 0.1852 0.5380 0.4191 1.0
H H5 4 0.2623 0.6552 0.9432 1.0
H H6 4 0.2665 0.2202 0.6524 1.0
H H7 4 0.2876 0.1992 0.8738 1.0
H H8 4 0.3639 0.0356 0.8475 1.0
H H9 4 0.4538 0.5758 0.1791 1.0
C C10 4 0.1861 0.1509 0.6604 1.0
C C11 4 0.2599 0.0987 0.8135 1.0
C C12 4 0.2630 0.6027 0.7030 1.0
C C13 4 0.3581 0.5931 0.9657 1.0
C C14 4 0.3848 0.5500 0.8574 1.0
C C15 4 0.4724 0.5447 0.1068 1.0
N N16 4 0.1391 0.5083 0.3268 1.0
O O17 4 0.0381 0.2447 0.6169 1.0
O O18 4 0.1332 0.6876 0.6741 1.0
O O19 4 0.2981 0.5598 0.6132 1.0
]
|
[0.38,0.31,0.251,0.282,0.434,0.478,0.309,0.709,0.347,0.561,0.379,0.214,0.47,0.478,0.339,0.332,0.713,0.724,0.661,0.225,1.0,0.926,0.81,0.798,0.789,0.605,0.537,0.375,0.373,0.358,0.291,0.289,0.279,0.279,0.269,0.254,0.249,0.249,0.238,0.237]
|
COD
|
2218318
|
As3CaMg3NaO12
|
data_[Na4.0Ca4.0Mg12As12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8800]
_cell_length_b [12.8170]
_cell_length_c [6.7410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaCaMg3(AsO4)3]
_chemical_formula_sum '[Na4.0 Ca4.0 Mg12 As12 O48]'
_cell_volume [948.6353]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0110 0.7500 0.7
Ca Ca1 4 0.0000 0.5000 0.0000 0.7
Na Na2 4 0.0000 0.5000 0.0000 0.3
Ca Ca3 4 0.0000 0.0230 0.7500 0.3
Mg Mg4 8 0.2142 0.1582 0.1236 1.0
Mg Mg5 4 0.0000 0.2622 0.2500 1.0
As As6 8 0.2310 0.1138 0.6203 1.0
As As7 4 0.0000 0.2894 0.7500 1.0
O O8 8 0.0365 0.2165 0.9753 1.0
O O9 8 0.1086 0.3779 0.7626 1.0
O O10 8 0.1175 0.3977 0.3197 1.0
O O11 8 0.1585 0.1706 0.3782 1.0
O O12 8 0.1619 0.0031 0.1037 1.0
O O13 8 0.2163 0.1839 0.8208 1.0
]
|
[0.497,0.668,0.659,0.668,0.803,0.759,0.428,0.824,0.933,0.797,0.462,0.267,0.699,0.372,0.999,0.786,0.63,0.611,0.37,0.339,1.0,0.606,0.522,0.421,0.349,0.314,0.31,0.271,0.269,0.25,0.216,0.191,0.183,0.173,0.167,0.156,0.147,0.126,0.124,0.122]
|
COD
|
2237144
|
C7H2ClF3O2
|
data_[H8C28Cl4O8F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.4760]
_cell_length_b [13.6540]
_cell_length_c [12.6475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C7ClO2F3]
_chemical_formula_sum '[H8 C28 Cl4 O8 F12]'
_cell_volume [751.9202]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0981 0.0791 0.9728 1.0
H H1 4 0.3679 0.6222 0.2707 1.0
C C2 4 0.1046 0.6164 0.4317 1.0
C C3 4 0.1406 0.7017 0.9004 1.0
C C4 4 0.1905 0.7029 0.3749 1.0
C C5 4 0.2291 0.6237 0.8435 1.0
C C6 4 0.3324 0.6863 0.2896 1.0
C C7 4 0.3651 0.6438 0.7615 1.0
C C8 4 0.4198 0.7388 0.7335 1.0
Cl Cl9 4 0.1663 0.5053 0.8781 1.0
O O10 4 0.0627 0.1315 0.9992 1.0
O O11 4 0.1881 0.5359 0.4113 1.0
F F12 4 0.0002 0.6802 0.9801 1.0
F F13 4 0.4371 0.2473 0.3481 1.0
F F14 4 0.4565 0.5700 0.7054 1.0
]
|
[0.312,0.315,0.438,0.238,0.412,0.365,0.521,0.424,0.644,0.642,0.165,0.3,0.623,0.501,0.543,0.497,0.43,0.541,0.332,0.301,1.0,0.117,0.099,0.098,0.067,0.062,0.058,0.058,0.057,0.051,0.044,0.043,0.041,0.041,0.038,0.034,0.034,0.033,0.032,0.032]
|
COD
|
2104455
|
BaF4Zn
|
data_[Ba4Zn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2037]
_cell_length_b [14.5727]
_cell_length_c [5.8482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaZnF4]
_chemical_formula_sum '[Ba4 Zn4 F16]'
_cell_volume [358.2549]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1474 0.9630 1.0
Zn Zn1 4 0.0000 0.4130 -0.0000 1.0
F F2 4 0.0000 0.0807 0.5085 1.0
F F3 4 0.0000 0.3022 0.2004 1.0
F F4 4 0.0000 0.3336 0.7292 1.0
F F5 4 0.0000 0.4712 0.3256 1.0
]
|
[0.271,0.271,0.556,0.556,0.707,0.498,0.644,0.769,0.769,0.356,0.614,0.298,0.722,0.681,0.722,0.902,0.89,0.644,0.843,0.843,1.0,0.996,0.933,0.931,0.918,0.902,0.898,0.892,0.885,0.845,0.845,0.845,0.841,0.839,0.835,0.813,0.8,0.799,0.774,0.771]
|
COD
|
2233798
|
C2H8Cl2N4NiS2
|
data_[Ni4H32C8S8N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [Cc]
_cell_length_a [8.1578]
_cell_length_b [11.8183]
_cell_length_c [10.8526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NiH8C2S2(N2Cl)2]
_chemical_formula_sum '[Ni4 H32 C8 S8 N16 Cl8]'
_cell_volume [1015.8097]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.1535 0.1822 0.5390 1.0
H H1 4 0.0130 0.3140 0.1560 1.0
H H2 4 0.0880 0.4880 0.4340 1.0
H H3 4 0.0970 0.1670 0.8760 1.0
H H4 4 0.1080 0.4520 0.8270 1.0
H H5 4 0.1720 0.2450 0.1670 1.0
H H6 4 0.2370 0.1730 0.0010 1.0
H H7 4 0.2830 0.4670 0.5990 1.0
H H8 4 0.4580 0.4990 0.6180 1.0
C C9 4 0.0326 0.2415 0.0057 1.0
C C10 4 0.3088 0.4645 0.9566 1.0
S S11 4 0.3374 0.2239 0.4136 1.0
S S12 4 0.4452 0.3996 0.8807 1.0
N N13 4 0.0794 0.2706 0.1260 1.0
N N14 4 0.1387 0.1873 0.9532 1.0
N N15 4 0.1516 0.4820 0.8936 1.0
N N16 4 0.3576 0.4986 0.0748 1.0
Cl Cl17 4 0.0384 0.3353 0.6130 1.0
Cl Cl18 4 0.2664 0.0686 0.7041 1.0
]
|
[0.528,0.49,0.537,0.537,0.59,0.387,0.187,0.187,0.524,0.446,0.817,0.857,0.322,0.528,0.751,0.443,0.736,0.521,0.538,0.963,1.0,0.957,0.856,0.846,0.818,0.787,0.756,0.746,0.738,0.722,0.607,0.575,0.492,0.471,0.468,0.457,0.456,0.455,0.454,0.454]
|
COD
|
2208366
|
Na2O8S2
|
data_[Na2S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7800]
_cell_length_b [5.5750]
_cell_length_c [6.0910]
_cell_angle_alpha [101.8710]
_cell_angle_beta [103.3370]
_cell_angle_gamma [97.4180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaSO4]
_chemical_formula_sum '[Na2 S2 O8]'
_cell_volume [151.8804]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0359 0.3140 0.2069 1.0
S S1 2 0.3885 0.2188 0.7526 1.0
O O2 2 0.2278 0.1041 0.8887 1.0
O O3 2 0.2299 0.3549 0.6051 1.0
O O4 2 0.3176 0.6526 0.1263 1.0
O O5 2 0.4215 0.9612 0.5820 1.0
]
|
[0.317,0.578,0.31,0.446,0.303,0.424,0.863,0.3,0.596,0.911,0.835,0.83,0.624,0.716,0.219,0.311,0.927,0.617,0.997,0.516,1.0,0.715,0.696,0.683,0.673,0.585,0.534,0.532,0.52,0.487,0.477,0.463,0.455,0.429,0.411,0.389,0.383,0.355,0.338,0.334]
|
COD
|
2208862
|
C5H4ClNO2
|
data_[H16C20N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3940]
_cell_length_b [5.0879]
_cell_length_c [14.2256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C5NClO2]
_chemical_formula_sum '[H16 C20 N4 Cl4 O8]'
_cell_volume [601.0088]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0798 0.7268 0.7039 1.0
H H1 4 0.2043 0.0888 0.6197 1.0
H H2 4 0.2243 0.2117 0.8804 1.0
H H3 4 0.4448 0.6475 0.7785 1.0
C C4 4 0.0134 0.5937 0.6609 1.0
C C5 4 0.0614 0.1291 0.1316 1.0
C C6 4 0.1570 0.0858 0.8861 1.0
C C7 4 0.2008 0.6392 0.4403 1.0
C C8 4 0.2115 0.2463 0.1498 1.0
N N9 4 0.3530 0.1524 0.2018 1.0
Cl Cl10 4 0.3821 0.7213 0.0166 1.0
O O11 4 0.0728 0.7213 0.9323 1.0
O O12 4 0.3522 0.5928 0.7455 1.0
]
|
[0.306,0.342,0.243,0.828,0.215,0.662,0.906,0.285,0.652,0.672,0.222,0.606,0.896,0.293,0.279,0.509,0.424,0.402,0.782,0.859,1.0,0.567,0.331,0.285,0.212,0.181,0.178,0.175,0.165,0.154,0.125,0.123,0.12,0.116,0.116,0.101,0.101,0.097,0.095,0.093]
|
COD
|
2015677
|
C5H4N2O5Pb
|
data_[H16Pb4C20N8O20]
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
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 [7.0301]
_cell_length_b [15.7070]
_cell_length_c [6.9680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4PbC5N2O5]
_chemical_formula_sum '[H16 Pb4 C20 N8 O20]'
_cell_volume [753.2414]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0970 0.5840 0.4060 1.0
H H1 4 0.1110 0.5068 0.3130 1.0
H H2 4 0.1347 0.2402 0.0982 1.0
H H3 4 0.2746 0.1050 0.1772 1.0
Pb Pb4 4 0.2343 0.5787 0.9868 1.0
C C5 4 0.2436 0.7177 0.6183 1.0
C C6 4 0.3345 0.1144 0.6756 1.0
C C7 4 0.3387 0.1570 0.1992 1.0
C C8 4 0.3932 0.2054 0.7018 1.0
C C9 4 0.4389 0.7484 0.7167 1.0
N N10 4 0.2548 0.2321 0.1514 1.0
N N11 4 0.4751 0.6654 0.2179 1.0
O O12 4 0.0588 0.5560 0.2998 1.0
O O13 4 0.1336 0.7283 0.0158 1.0
O O14 4 0.1632 0.0984 0.6841 1.0
O O15 4 0.1989 0.6415 0.6365 1.0
O O16 4 0.4554 0.0592 0.6435 1.0
]
|
[0.937,0.317,0.646,0.675,0.29,0.701,0.156,0.49,0.507,0.45,0.575,0.317,0.95,0.353,0.399,0.482,0.351,0.613,0.936,0.76,1.0,0.993,0.837,0.773,0.764,0.749,0.733,0.681,0.664,0.654,0.644,0.632,0.625,0.606,0.588,0.583,0.581,0.572,0.548,0.545]
|
COD
|
2217967
|
C8H7N3O2
|
data_[H56C64N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.0430]
_cell_length_b [17.6900]
_cell_length_c [12.8520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C8N3O2]
_chemical_formula_sum '[H56 C64 N24 O16]'
_cell_volume [1601.2393]
_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 0.0432 0.2393 0.9561 1.0
H H1 8 0.0815 0.1038 0.3428 1.0
H H2 8 0.1419 0.1686 0.0968 1.0
H H3 8 0.1496 0.0650 0.7587 1.0
H H4 8 0.1640 0.0860 0.5525 1.0
H H5 8 0.2029 0.6255 0.3476 1.0
H H6 8 0.2289 0.0607 0.2733 1.0
C C7 8 0.0845 0.1898 0.9466 1.0
C C8 8 0.0877 0.1581 0.8460 1.0
C C9 8 0.1419 0.1480 0.0302 1.0
C C10 8 0.1466 0.0850 0.8257 1.0
C C11 8 0.2006 0.0438 0.9117 1.0
C C12 8 0.2007 0.0733 0.0136 1.0
C C13 8 0.2059 0.0403 0.5252 1.0
C C14 8 0.2088 0.0846 0.3395 1.0
N N15 8 0.0304 0.2049 0.7581 1.0
N N16 8 0.2374 0.0300 0.4219 1.0
N N17 8 0.2392 0.5191 0.0834 1.0
O O18 8 0.0462 0.7339 0.2241 1.0
O O19 8 0.0586 0.1821 0.6699 1.0
]
|
[0.95,0.227,0.264,0.453,0.42,0.425,0.179,0.589,0.394,0.153,0.291,0.236,0.383,0.443,0.593,0.352,0.223,0.194,0.215,0.267,1.0,0.918,0.823,0.682,0.5,0.5,0.484,0.468,0.45,0.44,0.43,0.393,0.369,0.337,0.316,0.302,0.286,0.276,0.265,0.256]
|
COD
|
4101528
|
O38Si19
|
data_[Si152O304]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [13.7923]
_cell_length_b [25.2969]
_cell_length_c [27.7508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si152 O304]'
_cell_volume [9682.3217]
_cell_formula_units_Z [152]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 32 0.1128 0.0657 0.0544 1.0
Si Si1 32 0.1968 0.0995 0.1478 1.0
Si Si2 32 0.2129 0.1934 0.3068 1.0
Si Si3 16 0.0000 0.1011 0.2050 1.0
Si Si4 16 0.0000 0.1959 0.2801 1.0
Si Si5 16 0.2101 0.0000 0.3033 1.0
Si Si6 8 0.0000 0.0000 0.2704 1.0
O O7 32 0.0949 0.1027 0.1725 1.0
O O8 32 0.0966 0.1930 0.3126 1.0
O O9 32 0.1829 0.0951 0.0908 1.0
O O10 32 0.2449 0.0519 0.3307 1.0
O O11 32 0.2486 0.1539 0.3467 1.0
O O12 16 0.0000 0.0502 0.2361 1.0
O O13 16 0.0000 0.0831 0.0634 1.0
O O14 16 0.0000 0.1483 0.2428 1.0
O O15 16 0.0946 0.0000 0.3040 1.0
O O16 16 0.1204 0.0000 0.9425 1.0
O O17 16 0.1429 0.0841 0.0000 1.0
O O18 16 0.2500 0.1846 0.2500 1.0
O O19 16 0.2500 0.2500 0.1736 1.0
O O20 8 0.0000 0.2500 0.2500 1.0
O O21 8 0.2500 0.0000 0.2500 1.0
]
|
[0.177,0.269,0.834,0.504,0.749,0.749,0.328,0.285,0.427,0.351,0.427,0.142,0.088,0.363,0.547,0.977,0.586,0.76,0.358,0.551,1.0,0.815,0.565,0.484,0.451,0.427,0.424,0.326,0.306,0.303,0.228,0.202,0.198,0.197,0.193,0.181,0.177,0.161,0.16,0.153]
|
COD
|
2209856
|
C16H14Br2N2O4
|
data_[H28C32Br4N4O8]
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 [19.2490]
_cell_length_b [5.7607]
_cell_length_c [7.6200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8BrNO2]
_chemical_formula_sum '[H28 C32 Br4 N4 O8]'
_cell_volume [839.8422]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0081 0.0290 0.8183 1.0
H H1 4 0.0419 0.1949 0.9676 1.0
H H2 4 0.1493 0.1803 0.2921 1.0
H H3 4 0.1750 0.6497 0.1164 1.0
H H4 4 0.2998 0.6309 0.1893 1.0
H H5 4 0.3077 0.1515 0.9622 1.0
H H6 4 0.4084 0.1422 0.4497 1.0
C C7 4 0.0020 0.0962 0.9323 1.0
C C8 4 0.1739 0.7045 0.6684 1.0
C C9 4 0.2387 0.6018 0.7499 1.0
C C10 4 0.2416 0.1177 0.3313 1.0
C C11 4 0.3006 0.7249 0.7443 1.0
C C12 4 0.3059 0.2045 0.4068 1.0
C C13 4 0.3632 0.6346 0.8198 1.0
C C14 4 0.3659 0.0817 0.4004 1.0
Br Br15 4 0.4458 0.6844 0.3189 1.0
N N16 4 0.1160 0.5986 0.6669 1.0
O O17 4 0.0607 0.7320 0.5817 1.0
O O18 4 0.1834 0.2478 0.3422 1.0
]
|
[0.245,0.388,0.261,0.2,0.543,0.36,0.103,0.322,0.946,0.36,0.728,0.537,0.966,0.309,0.755,0.679,0.433,0.728,0.539,0.375,1.0,0.784,0.764,0.728,0.683,0.627,0.562,0.485,0.473,0.425,0.373,0.363,0.276,0.249,0.246,0.227,0.222,0.22,0.203,0.198]
|
COD
|
4105963
|
C7H5BrN3Se4
|
data_[H20C28Se16Br4N12]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [16.0313]
_cell_length_b [16.0313]
_cell_length_c [3.8968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [H5C7Se4BrN3]
_chemical_formula_sum '[H20 C28 Se16 Br4 N12]'
_cell_volume [1001.4953]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1011 0.6721 0.2319 1.0
H H1 8 0.1589 0.7283 0.7305 1.0
H H2 4 0.1049 0.6049 0.9395 1.0
Se Se3 8 0.0123 0.2354 0.5305 1.0
Se Se4 8 0.0540 0.1045 0.7483 1.0
C C5 8 0.1178 0.2757 0.6554 1.0
C C6 8 0.1732 0.2183 0.8237 1.0
C C7 4 0.1384 0.6384 0.0893 1.0
C C8 4 0.1445 0.3555 0.5822 1.0
C C9 4 0.1943 0.6943 0.8757 1.0
Br Br10 4 0.0685 0.4315 0.3805 1.0
N N11 8 0.1405 0.8433 0.1125 1.0
N N12 4 0.2489 0.7489 0.0767 1.0
]
|
[0.537,0.061,0.526,0.289,0.268,0.839,0.836,0.261,0.534,0.522,0.518,0.537,0.522,0.534,0.814,0.811,0.824,0.811,0.821,0.282,1.0,0.821,0.3,0.202,0.2,0.196,0.168,0.133,0.131,0.119,0.112,0.094,0.085,0.066,0.06,0.058,0.05,0.019,0.015,0.011]
|
COD
|
2217712
|
C9H8N2O2
|
data_[H32C36N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [3.9839]
_cell_length_b [7.8732]
_cell_length_c [25.6510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C9(NO)2]
_chemical_formula_sum '[H32 C36 N8 O8]'
_cell_volume [804.5703]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.5790 0.7092 1.0
H H1 4 0.0569 0.4384 0.2905 1.0
H H2 4 0.1097 0.4048 0.9990 1.0
H H3 4 0.1163 0.1962 0.9361 1.0
H H4 4 0.1540 0.5240 0.6514 1.0
H H5 4 0.1652 0.7504 0.3537 1.0
H H6 4 0.1780 0.3269 0.4810 1.0
H H7 4 0.1986 0.9994 0.6912 1.0
C C8 4 0.0474 0.5053 0.3681 1.0
C C9 4 0.0491 0.3806 0.4061 1.0
C C10 4 0.1002 0.7240 0.1150 1.0
C C11 4 0.1037 0.9367 0.1811 1.0
C C12 4 0.1650 0.3468 0.7035 1.0
C C13 4 0.1693 0.6655 0.3789 1.0
C C14 4 0.1770 0.4115 0.4557 1.0
C C15 4 0.1975 0.4285 0.9662 1.0
C C16 4 0.2015 0.3032 0.9284 1.0
N N17 4 0.1060 0.5049 0.6874 1.0
N N18 4 0.1909 0.7618 0.1663 1.0
O O19 4 0.1038 0.2930 0.7472 1.0
O O20 4 0.1443 0.5881 0.0933 1.0
]
|
[0.292,0.278,0.274,0.281,0.153,0.17,0.302,0.552,0.315,0.334,0.289,0.371,0.547,0.47,0.198,0.514,0.343,0.465,0.594,0.146,1.0,0.923,0.917,0.777,0.382,0.355,0.345,0.311,0.301,0.276,0.263,0.213,0.207,0.206,0.198,0.185,0.185,0.177,0.17,0.148]
|
COD
|
2212578
|
BiCa2Na3O6
|
data_[Na24Ca16Bi8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.7039]
_cell_length_b [9.6251]
_cell_length_c [19.9470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Na3Ca2BiO6]
_chemical_formula_sum '[Na24 Ca16 Bi8 O48]'
_cell_volume [1287.0943]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0000 0.0000 0.3370 1.0
Na Na1 8 0.0000 0.0000 0.5000 1.0
Ca Ca2 16 0.0000 0.0000 0.1694 1.0
Bi Bi3 8 0.0000 0.0000 0.0000 1.0
O O4 32 0.0263 0.2462 0.1736 1.0
O O5 16 0.0000 0.2199 0.0000 1.0
]
|
[0.834,0.789,0.789,0.834,0.645,0.4,0.474,0.357,0.474,0.692,0.905,0.848,0.725,0.916,0.503,0.725,0.854,0.854,0.747,-100,1.0,0.894,0.668,0.372,0.369,0.201,0.17,0.157,0.139,0.127,0.114,0.099,0.092,0.079,0.071,0.069,0.049,0.046,-0.0,-100]
|
COD
|
2232204
|
C6H7ClN2O
|
data_[H28C24N8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.1670]
_cell_length_b [6.4630]
_cell_length_c [8.1900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H7C6N2ClO]
_chemical_formula_sum '[H28 C24 N8 Cl4 O4]'
_cell_volume [696.9552]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0928 0.1543 0.0397 0.5
H H1 8 0.1297 0.1102 0.0500 0.5
H H2 8 0.2015 0.1380 0.7468 0.5
H H3 8 0.2058 0.7290 0.1426 0.5
H H4 8 0.2099 0.2058 0.0724 0.5
H H5 8 0.2161 0.1170 0.7303 0.5
H H6 4 0.0961 0.7500 0.3959 1.0
C C7 4 0.0272 0.7500 0.3613 1.0
C C8 4 0.0319 0.2500 0.3463 1.0
C C9 4 0.0500 0.2500 0.5124 1.0
C C10 4 0.1399 0.2500 0.0933 1.0
C C11 4 0.1580 0.2500 0.5242 1.0
C C12 4 0.2231 0.2500 0.6739 1.0
N N13 4 0.1210 0.2500 0.2683 1.0
N N14 4 0.2001 0.2500 0.3773 1.0
Cl Cl15 4 0.0812 0.7500 0.7560 1.0
O O16 4 0.0116 0.7500 0.2153 1.0
]
|
[0.491,0.646,0.651,0.149,0.763,0.284,0.306,0.141,0.364,0.748,0.666,0.393,0.752,0.552,0.383,0.33,0.17,0.663,0.691,0.372,1.0,0.452,0.397,0.39,0.379,0.275,0.228,0.217,0.2,0.193,0.173,0.169,0.165,0.162,0.145,0.127,0.126,0.126,0.125,0.121]
|
COD
|
2244128
|
C16H10N4O2S2Zn
|
data_[Zn4H40C64S8N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.4223]
_cell_length_b [11.3260]
_cell_length_c [7.4019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH10C16S2(N2O)2]
_chemical_formula_sum '[Zn4 H40 C64 S8 N16 O8]'
_cell_volume [1694.1056]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0714 0.2500 1.0
H H1 8 0.0661 0.3860 0.9800 1.0
H H2 8 0.1242 0.4430 0.4440 1.0
H H3 8 0.1277 0.2280 0.1260 1.0
H H4 8 0.2358 0.2390 0.2290 1.0
H H5 8 0.2366 0.4299 0.5540 1.0
C C6 8 0.0862 0.1255 0.6334 1.0
C C7 8 0.1148 0.3909 0.0202 1.0
C C8 8 0.1476 0.2957 0.1060 1.0
C C9 8 0.1481 0.4956 0.0008 1.0
C C10 8 0.1810 0.0815 0.7854 1.0
C C11 8 0.2144 0.3031 0.1713 1.0
C C12 8 0.2149 0.4967 0.5649 1.0
C C13 8 0.2483 0.4072 0.1495 1.0
S S14 8 0.0286 0.2034 0.4912 1.0
N N15 8 0.0797 0.0291 0.7241 1.0
N N16 8 0.1417 0.0006 0.3226 1.0
O O17 8 0.1498 0.1650 0.6694 1.0
]
|
[0.276,0.357,0.412,0.173,0.591,0.705,0.806,0.442,0.582,0.633,0.448,0.869,0.704,0.456,0.517,0.424,0.429,0.343,0.825,0.748,1.0,0.998,0.919,0.629,0.409,0.408,0.391,0.382,0.38,0.358,0.311,0.301,0.293,0.292,0.29,0.283,0.27,0.254,0.243,0.234]
|
COD
|
2209472
|
C10H8Cl2Cu2N2
|
data_[Cu4H16C20N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7853]
_cell_length_b [12.7320]
_cell_length_c [11.5050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH4C5NCl]
_chemical_formula_sum '[Cu4 H16 C20 N4 Cl4]'
_cell_volume [552.5743]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2628 0.0738 0.5536 1.0
H H1 4 0.1317 0.2391 0.3721 1.0
H H2 4 0.2240 0.0856 0.8467 1.0
H H3 4 0.3094 0.5744 0.3285 1.0
H H4 4 0.4001 0.7494 0.8136 1.0
C C5 4 0.2459 0.2228 0.9332 1.0
C C6 4 0.3001 0.1171 0.9173 1.0
C C7 4 0.4226 0.6108 0.3911 1.0
C C8 4 0.4681 0.0575 0.0065 1.0
C C9 4 0.4815 0.7167 0.3823 1.0
N N10 4 0.3494 0.2261 0.5323 1.0
Cl Cl11 4 0.1928 0.5013 0.8526 1.0
]
|
[0.542,0.488,0.41,0.311,0.48,0.456,0.536,0.547,0.283,0.368,0.553,0.43,0.528,0.115,0.547,0.41,0.336,0.408,0.427,0.29,1.0,0.926,0.825,0.794,0.793,0.749,0.715,0.69,0.666,0.578,0.569,0.547,0.537,0.508,0.505,0.491,0.49,0.473,0.46,0.451]
|
COD
|
2237791
|
C3H10ClN3S
|
data_[H20C6S2N6Cl2]
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 [P-1]
_cell_length_a [6.2726]
_cell_length_b [6.3462]
_cell_length_c [9.1745]
_cell_angle_alpha [92.4360]
_cell_angle_beta [92.1930]
_cell_angle_gamma [94.3410]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C3SN3Cl]
_chemical_formula_sum '[H20 C6 S2 N6 Cl2]'
_cell_volume [363.5186]
_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 0.0462 0.6188 0.7099 1.0
H H1 2 0.0525 0.4885 0.1701 1.0
H H2 2 0.0665 0.0651 0.2095 1.0
H H3 2 0.1283 0.6666 0.8588 1.0
H H4 2 0.1733 0.1811 0.0803 1.0
H H5 2 0.2178 0.3109 0.4619 1.0
H H6 2 0.2590 0.0888 0.4473 1.0
H H7 2 0.4007 0.3844 0.2582 1.0
H H8 2 0.4348 0.2481 0.4811 1.0
H H9 2 0.4449 0.1449 0.2424 1.0
C C10 2 0.1380 0.1975 0.1819 1.0
C C11 2 0.3416 0.2418 0.2739 1.0
C C12 2 0.4563 0.7361 0.1168 1.0
S S13 2 0.3148 0.2187 0.7915 1.0
N N14 2 0.0109 0.6329 0.8026 1.0
N N15 2 0.2924 0.7024 0.0546 1.0
N N16 2 0.3101 0.2203 0.4318 1.0
Cl Cl17 2 0.1909 0.7247 0.4768 1.0
]
|
[0.313,0.307,0.305,0.325,0.445,0.388,0.341,0.369,0.536,0.591,0.343,0.548,0.317,0.541,0.657,0.432,0.239,0.634,0.553,0.692,1.0,0.928,0.771,0.389,0.36,0.313,0.273,0.263,0.244,0.239,0.22,0.217,0.203,0.194,0.191,0.185,0.184,0.183,0.178,0.178]
|
COD
|
2236444
|
C10H22N2O6
|
data_[H44C20N4O12]
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 [6.8028]
_cell_length_b [8.8925]
_cell_length_c [10.4301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C5NO3]
_chemical_formula_sum '[H44 C20 N4 O12]'
_cell_volume [617.6686]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0187 0.5648 0.2866 1.0
H H1 4 0.0456 0.1656 0.8958 1.0
H H2 4 0.1283 0.6462 0.4149 1.0
H H3 4 0.1616 0.1846 0.6084 1.0
H H4 4 0.2212 0.5870 0.0182 1.0
H H5 4 0.2428 0.0121 0.1137 1.0
H H6 4 0.2595 0.6861 0.1219 1.0
H H7 4 0.2604 0.0950 0.9090 1.0
H H8 4 0.2697 0.2274 0.2333 1.0
H H9 4 0.4302 0.1981 0.5143 1.0
H H10 4 0.4744 0.6694 0.3951 1.0
C C11 4 0.0379 0.5644 0.3814 1.0
C C12 4 0.1314 0.0832 0.9339 1.0
C C13 4 0.2521 0.2327 0.1387 1.0
C C14 4 0.4162 0.6248 0.8065 1.0
C C15 4 0.4531 0.2364 0.6032 1.0
N N16 4 0.1598 0.0890 0.0800 1.0
O O17 4 0.1930 0.6084 0.0918 1.0
O O18 4 0.2954 0.5483 0.8526 1.0
O O19 4 0.4316 0.6204 0.6875 1.0
]
|
[0.295,0.39,0.218,0.35,0.603,0.194,0.37,0.349,0.493,0.432,0.367,0.368,0.696,0.452,0.498,0.39,0.454,0.54,0.223,0.267,1.0,0.663,0.516,0.409,0.325,0.314,0.254,0.21,0.197,0.188,0.184,0.177,0.175,0.171,0.167,0.156,0.15,0.146,0.144,0.143]
|
COD
|
2236239
|
C6H13N3
|
data_[H52C24N12]
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 [12.2193]
_cell_length_b [5.5784]
_cell_length_c [10.4885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13(C2N)3]
_chemical_formula_sum '[H52 C24 N12]'
_cell_volume [714.5519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0179 0.0040 0.2054 1.0
H H1 4 0.0833 0.7304 0.6631 1.0
H H2 4 0.0972 0.0553 0.0005 1.0
H H3 4 0.1341 0.6493 0.8754 1.0
H H4 4 0.1403 0.2460 0.6006 1.0
H H5 4 0.1629 0.1231 0.3416 1.0
H H6 4 0.2591 0.6706 0.5341 1.0
H H7 4 0.2837 0.7108 0.2600 1.0
H H8 4 0.2915 0.0964 0.9933 1.0
H H9 4 0.3282 0.5937 0.8610 1.0
H H10 4 0.4040 0.1850 0.5240 1.0
H H11 4 0.4598 0.0030 0.6251 1.0
H H12 4 0.4665 0.1070 0.8256 1.0
C C13 4 0.0915 0.5602 0.6885 1.0
C C14 4 0.1413 0.0807 0.0803 1.0
C C15 4 0.1636 0.5434 0.8091 1.0
C C16 4 0.2589 0.5007 0.5614 1.0
C C17 4 0.2817 0.6171 0.7829 1.0
C C18 4 0.3857 0.2272 0.2072 1.0
N N19 4 0.3247 0.0253 0.1792 1.0
N N20 4 0.4084 0.1257 0.6076 1.0
N N21 4 0.4198 0.2352 0.8251 1.0
]
|
[0.217,0.553,0.831,0.161,0.745,0.369,0.24,0.379,0.217,0.753,0.983,0.767,0.612,0.406,0.57,0.371,0.309,0.758,0.259,0.356,1.0,0.562,0.52,0.49,0.451,0.449,0.427,0.346,0.341,0.32,0.286,0.269,0.248,0.24,0.233,0.231,0.22,0.201,0.194,0.194]
|
COD
|
2014182
|
C12H12N6
|
data_[H24C24N12]
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 [4.4395]
_cell_length_b [7.4724]
_cell_length_c [18.4139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C2N]
_chemical_formula_sum '[H24 C24 N12]'
_cell_volume [596.0437]
_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 0.0019 0.1289 0.6667 1.0
H H1 4 0.0557 0.2183 0.5935 1.0
H H2 4 0.2230 0.5050 0.6800 1.0
H H3 4 0.2744 0.7188 0.8890 1.0
H H4 4 0.3536 0.1530 0.9746 1.0
H H5 4 0.3859 0.7270 0.2429 1.0
C C6 4 0.0874 0.6514 0.8849 1.0
C C7 4 0.1577 0.0221 0.4250 1.0
C C8 4 0.3333 0.1600 0.3936 1.0
C C9 4 0.3481 0.5931 0.6612 1.0
C C10 4 0.4225 0.1794 0.9303 1.0
C C11 4 0.4366 0.7497 0.6980 1.0
N N12 4 0.0825 0.0663 0.4859 1.0
N N13 4 0.4032 0.1247 0.3285 1.0
N N14 4 0.4189 0.5557 0.5966 1.0
]
|
[0.305,0.352,0.171,0.219,0.338,0.228,0.266,0.455,0.599,0.435,0.616,0.142,0.417,0.363,0.416,0.287,0.564,0.358,0.109,0.591,1.0,0.684,0.65,0.645,0.385,0.367,0.356,0.327,0.293,0.247,0.197,0.187,0.173,0.167,0.166,0.153,0.151,0.15,0.15,0.146]
|
COD
|
2242188
|
C8H5FN2O2
|
data_[H20C32N8O8F4]
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 [7.3036]
_cell_length_b [7.2045]
_cell_length_c [14.0090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8N2O2F]
_chemical_formula_sum '[H20 C32 N8 O8 F4]'
_cell_volume [734.6198]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0686 0.1223 0.7660 1.0
H H1 4 0.1762 0.2364 0.5469 1.0
H H2 4 0.1997 0.6744 0.2948 1.0
H H3 4 0.3840 0.6110 0.9351 1.0
H H4 4 0.4090 0.1480 0.2684 1.0
C C5 4 0.1124 0.2121 0.9035 1.0
C C6 4 0.1174 0.0884 0.8285 1.0
C C7 4 0.1814 0.1750 0.9970 1.0
C C8 4 0.1945 0.5867 0.3452 1.0
C C9 4 0.2583 0.0004 0.0130 1.0
C C10 4 0.2631 0.6278 0.4377 1.0
C C11 4 0.3445 0.5927 0.5978 1.0
C C12 4 0.4009 0.7182 0.0666 1.0
N N13 4 0.3473 0.7063 0.9715 1.0
N N14 4 0.3908 0.5465 0.6851 1.0
O O15 4 0.3479 0.1341 0.2034 1.0
O O16 4 0.4845 0.5994 0.1162 1.0
F F17 4 0.0361 0.1174 0.3849 1.0
]
|
[0.309,0.318,0.343,0.398,0.307,0.393,0.309,0.628,0.463,0.141,0.203,0.532,0.157,0.683,0.6,0.586,0.557,0.653,0.286,0.492,1.0,0.89,0.731,0.514,0.34,0.3,0.263,0.202,0.174,0.166,0.16,0.151,0.134,0.125,0.122,0.104,0.103,0.099,0.096,0.091]
|
COD
|
2207962
|
C6H12N2S2
|
data_[H24C12S4N4]
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 [9.4931]
_cell_length_b [5.0070]
_cell_length_c [10.2779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C3SN]
_chemical_formula_sum '[H24 C12 S4 N4]'
_cell_volume [413.8277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0420 0.7330 0.4680 1.0
H H1 4 0.0630 0.1160 0.7630 1.0
H H2 4 0.2450 0.7190 0.7480 1.0
H H3 4 0.2720 0.6520 0.3990 1.0
H H4 4 0.3740 0.2480 0.8600 1.0
H H5 4 0.4620 0.0200 0.8190 1.0
C C6 4 0.0398 0.1007 0.5652 1.0
C C7 4 0.2435 0.6155 0.2986 1.0
C C8 4 0.3578 0.0918 0.7931 1.0
S S9 4 0.2443 0.2033 0.5950 1.0
N N10 4 0.0730 0.5133 0.2092 1.0
]
|
[0.397,0.462,0.565,0.621,0.454,0.844,0.357,0.621,0.524,0.398,0.885,0.454,0.715,0.69,0.841,0.713,0.971,0.623,0.621,0.623,1.0,0.708,0.58,0.555,0.43,0.416,0.366,0.357,0.352,0.336,0.334,0.332,0.328,0.322,0.315,0.306,0.305,0.289,0.282,0.279]
|
COD
|
2221100
|
C6H5BrN2O2
|
data_[H20C24Br4N8O8]
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 [Pna2_1]
_cell_length_a [11.0980]
_cell_length_b [16.7630]
_cell_length_c [3.9540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H5C6Br(NO)2]
_chemical_formula_sum '[H20 C24 Br4 N8 O8]'
_cell_volume [735.5855]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0433 0.5026 0.1974 1.0
H H1 4 0.0659 0.9060 0.1182 1.0
H H2 4 0.0763 0.3614 0.1868 1.0
H H3 4 0.1298 0.5599 0.0426 1.0
H H4 4 0.1930 0.2558 0.0248 1.0
C C5 4 0.1385 0.8974 0.2300 1.0
C C6 4 0.1479 0.3705 0.0711 1.0
C C7 4 0.1769 0.8212 0.3007 1.0
C C8 4 0.1833 0.4491 0.9987 1.0
C C9 4 0.2087 0.9600 0.3270 1.0
C C10 4 0.2169 0.3076 0.9745 1.0
Br Br11 4 0.1574 0.0644 0.2237 1.0
N N12 4 0.1040 0.7544 0.1890 1.0
N N13 4 0.1095 0.5118 0.0912 1.0
O O14 4 0.0166 0.7673 0.0214 1.0
O O15 4 0.1363 0.6882 0.2630 1.0
]
|
[0.513,0.513,0.583,0.274,0.274,0.272,0.272,0.51,0.801,0.75,0.441,0.812,0.812,0.117,0.701,0.899,0.899,0.704,0.547,0.704,1.0,0.925,0.395,0.316,0.315,0.254,0.22,0.203,0.178,0.176,0.174,0.16,0.152,0.141,0.13,0.126,0.126,0.125,0.123,0.12]
|
COD
|
2202357
|
C5H5BO4
|
data_[B4H20C20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7550]
_cell_length_b [7.7580]
_cell_length_c [20.9473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BH5C5O4]
_chemical_formula_sum '[B4 H20 C20 O16]'
_cell_volume [602.6854]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.3427 0.7001 0.4375 1.0
H H1 4 0.0582 0.2450 0.3492 1.0
H H2 4 0.0803 0.0560 0.4523 1.0
H H3 4 0.2328 0.1970 0.2308 1.0
H H4 4 0.3508 0.6140 0.5258 1.0
H H5 4 0.4946 0.5480 0.3776 1.0
C C6 4 0.1306 0.1270 0.3546 1.0
C C7 4 0.1381 0.0230 0.4094 1.0
C C8 4 0.2477 0.0284 0.3087 1.0
C C9 4 0.2634 0.6348 0.8954 1.0
C C10 4 0.2999 0.0719 0.2445 1.0
O O11 4 0.2754 0.7141 0.4982 1.0
O O12 4 0.3295 0.6340 0.8323 1.0
O O13 4 0.4183 0.5246 0.7067 1.0
O O14 4 0.4766 0.5522 0.4161 1.0
]
|
[0.306,0.297,0.269,0.324,0.272,0.412,0.266,0.386,0.191,0.605,0.6,0.418,0.36,0.296,0.65,0.496,0.351,0.545,0.293,0.468,1.0,0.548,0.337,0.3,0.221,0.197,0.195,0.162,0.151,0.142,0.122,0.117,0.117,0.115,0.09,0.087,0.083,0.073,0.071,0.071]
|
COD
|
2008059
|
H8MgNa2O12S2
|
data_[Na4Mg2H16S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5395]
_cell_length_b [8.2470]
_cell_length_c [11.1290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2MgH8(SO6)2]
_chemical_formula_sum '[Na4 Mg2 H16 S4 O24]'
_cell_volume [499.2811]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1308 0.0704 0.3617 1.0
Mg Mg1 2 0.0000 0.0000 0.0000 1.0
H H2 4 0.1940 0.7370 0.0440 1.0
H H3 4 0.2100 0.6140 0.3480 1.0
H H4 4 0.2190 0.0320 0.8240 1.0
H H5 4 0.3180 0.7000 0.6360 1.0
S S6 4 0.3694 0.2093 0.6364 1.0
O O7 4 0.1271 0.5376 0.3398 1.0
O O8 4 0.1771 0.7085 0.5810 1.0
O O9 4 0.2091 0.0789 0.5800 1.0
O O10 4 0.3057 0.1370 0.0705 1.0
O O11 4 0.3476 0.2287 0.7663 1.0
O O12 4 0.3708 0.6716 0.8678 1.0
]
|
[0.753,0.767,0.256,0.413,0.523,0.753,0.786,0.662,0.436,0.406,0.36,0.794,0.305,0.433,0.562,0.703,0.386,0.364,0.95,0.377,1.0,0.915,0.89,0.641,0.639,0.541,0.526,0.522,0.494,0.475,0.474,0.452,0.451,0.45,0.448,0.435,0.434,0.387,0.377,0.372]
|
COD
|
2207958
|
C6H3I3
|
data_[H12C24I12]
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_12_12_1]
_cell_length_a [4.3287]
_cell_length_b [14.2240]
_cell_length_c [14.5150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HC2I]
_chemical_formula_sum '[H12 C24 I12]'
_cell_volume [893.7093]
_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 0.0081 0.5407 0.7672 1.0
H H1 4 0.0211 0.8211 0.4312 1.0
H H2 4 0.0458 0.3264 0.7277 1.0
C C3 4 0.0023 0.6841 0.7814 1.0
C C4 4 0.0671 0.0977 0.7585 1.0
C C5 4 0.0981 0.2681 0.7557 1.0
C C6 4 0.1437 0.8198 0.3770 1.0
C C7 4 0.2212 0.7350 0.3353 1.0
C C8 4 0.2498 0.9024 0.3372 1.0
I I9 4 0.0626 0.6093 0.3930 1.0
I I10 4 0.1373 0.0304 0.3997 1.0
I I11 4 0.2444 0.3133 0.4049 1.0
]
|
[0.266,0.272,0.249,0.347,0.413,0.613,0.5,0.307,0.31,0.712,0.601,0.566,0.505,0.505,0.591,0.609,0.591,0.586,0.368,0.835,1.0,0.863,0.857,0.696,0.662,0.628,0.585,0.543,0.468,0.441,0.377,0.343,0.321,0.316,0.301,0.296,0.295,0.279,0.277,0.274]
|
COD
|
2212299
|
Cl3Nb3Se10
|
data_[Nb12Se40Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2070]
_cell_length_b [18.9740]
_cell_length_c [11.8340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nb3Se10Cl3]
_chemical_formula_sum '[Nb12 Se40 Cl12]'
_cell_volume [1610.5244]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1469 0.1495 0.1546 1.0
Nb Nb1 4 0.2419 0.0002 0.2516 1.0
Nb Nb2 4 0.3303 0.6491 0.3499 1.0
Se Se3 4 0.0294 0.6120 0.2197 1.0
Se Se4 4 0.0643 0.5700 0.4062 1.0
Se Se5 4 0.0730 0.5741 0.7360 1.0
Se Se6 4 0.1968 0.1148 0.3700 1.0
Se Se7 4 0.2109 0.0347 0.0346 1.0
Se Se8 4 0.4477 0.0371 0.6258 1.0
Se Se9 4 0.4616 0.0852 0.1409 1.0
Se Se10 4 0.4935 0.0879 0.8034 1.0
Se Se11 2 0.2741 0.2500 0.0196 1.0
Se Se12 2 0.3732 0.7500 0.1954 1.0
Se Se13 2 0.4032 0.2500 0.6500 1.0
Se Se14 2 0.4065 0.2500 0.2052 1.0
Cl Cl15 4 0.1323 0.6526 0.9879 1.0
Cl Cl16 4 0.4090 0.6522 0.5597 1.0
Cl Cl17 2 0.0371 0.7500 0.7669 1.0
Cl Cl18 2 0.1212 0.7500 0.4059 1.0
]
|
[0.575,0.318,0.51,0.463,0.26,0.968,0.147,0.616,0.522,0.48,0.463,0.343,0.648,0.536,0.147,0.545,0.651,0.103,0.47,0.295,1.0,0.806,0.775,0.715,0.676,0.557,0.548,0.529,0.513,0.489,0.485,0.477,0.458,0.44,0.392,0.392,0.372,0.364,0.362,0.359]
|
COD
|
2205117
|
C16H10N4O2
|
data_[H20C32N8O4]
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 [3.7220]
_cell_length_b [6.2630]
_cell_length_c [26.4811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8N2O]
_chemical_formula_sum '[H20 C32 N8 O4]'
_cell_volume [616.0490]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0084 0.5074 0.7959 1.0
H H1 4 0.1112 0.5255 0.8805 1.0
H H2 4 0.2877 0.5788 0.9598 1.0
H H3 4 0.3042 0.6301 0.6258 1.0
H H4 4 0.3978 0.5887 0.7114 1.0
C C5 4 0.0023 0.6400 0.4423 1.0
C C6 4 0.0095 0.6450 0.8625 1.0
C C7 4 0.0575 0.1350 0.6875 1.0
C C8 4 0.0701 0.5230 0.5251 1.0
C C9 4 0.0705 0.1670 0.1115 1.0
C C10 4 0.2363 0.5010 0.6413 1.0
C C11 4 0.2524 0.7330 0.5224 1.0
C C12 4 0.2941 0.0260 0.1921 1.0
N N13 4 0.1997 0.7088 0.9727 1.0
N N14 4 0.2137 0.2070 0.2167 1.0
O O15 4 0.4140 0.6596 0.0560 1.0
]
|
[0.314,0.455,0.315,0.266,0.31,0.271,0.31,0.574,0.65,0.174,0.266,0.89,0.074,0.986,0.224,0.282,0.296,0.323,0.555,0.575,1.0,0.848,0.552,0.303,0.279,0.245,0.181,0.161,0.153,0.136,0.136,0.12,0.103,0.1,0.099,0.09,0.089,0.088,0.087,0.084]
|
COD
|
2014191
|
C9H13NO3S2
|
data_[H26C18S4N2O6]
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 [Pmn2_1]
_cell_length_a [9.0937]
_cell_length_b [5.6809]
_cell_length_c [10.3830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [H13C9S2NO3]
_chemical_formula_sum '[H26 C18 S4 N2 O6]'
_cell_volume [536.3899]
_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 0.0820 0.2720 0.4650 1.0
H H1 4 0.1220 0.0210 0.2190 1.0
H H2 4 0.1390 0.7800 0.2720 1.0
H H3 4 0.2140 0.9980 0.3360 1.0
H H4 4 0.2200 0.8170 0.5140 1.0
H H5 4 0.2210 0.5780 0.6920 1.0
H H6 2 0.0000 0.3340 0.3330 1.0
C C7 4 0.1316 0.6341 0.6593 1.0
C C8 4 0.1323 0.7744 0.5506 1.0
C C9 4 0.1330 0.9446 0.2937 1.0
C C10 2 0.0000 0.2466 0.4136 1.0
C C11 2 0.0000 0.5623 0.7145 1.0
C C12 2 0.0000 0.8417 0.4950 1.0
S S13 2 0.0000 0.3658 0.8475 1.0
S S14 2 0.0000 0.6123 1.0000 1.0
N N15 2 0.0000 0.9900 0.3759 1.0
O O16 4 0.1329 0.7486 0.9871 1.0
O O17 2 0.0000 0.4529 0.1099 1.0
]
|
[0.226,0.226,0.306,0.306,0.361,0.361,0.28,0.28,0.614,0.614,0.438,0.438,0.587,0.587,0.546,0.721,0.289,0.289,0.721,0.19,1.0,0.998,0.955,0.95,0.748,0.74,0.571,0.565,0.565,0.56,0.553,0.553,0.528,0.518,0.489,0.484,0.484,0.481,0.48,0.471]
|
COD
|
2010610
|
As2La
|
data_[La16As32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.8640]
_cell_length_b [14.4220]
_cell_length_c [9.0830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LaAs2]
_chemical_formula_sum '[La16 As32]'
_cell_volume [1195.0900]
_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
[
La La0 4 0.0995 0.8023 0.2837 1.0
La La1 4 0.2091 0.4594 0.0769 1.0
La La2 4 0.3139 0.0421 0.3816 1.0
La La3 4 0.3936 0.2791 0.6805 1.0
As As4 4 0.0002 0.1273 0.0001 1.0
As As5 4 0.0209 0.0234 0.2495 1.0
As As6 4 0.0272 0.6259 0.0398 1.0
As As7 4 0.1048 0.3724 0.2733 1.0
As As8 4 0.1899 0.1182 0.5662 1.0
As As9 4 0.2010 0.2488 0.2091 1.0
As As10 4 0.2907 0.3722 0.8638 1.0
As As11 4 0.4117 0.1244 0.1747 1.0
]
|
[0.696,0.472,0.696,0.472,0.495,0.573,0.337,0.524,0.735,0.735,0.801,0.585,0.722,0.83,0.817,0.814,0.875,0.723,0.859,0.816,1.0,0.994,0.978,0.956,0.848,0.825,0.737,0.696,0.576,0.57,0.544,0.522,0.489,0.478,0.314,0.267,0.259,0.255,0.253,0.227]
|
COD
|
2229508
|
C14H14N4S2Sn
|
data_[Sn2H28C28S4N8]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8697]
_cell_length_b [7.7741]
_cell_length_c [11.3979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SnH14C14(SN2)2]
_chemical_formula_sum '[Sn2 H28 C28 S4 N8]'
_cell_volume [867.0148]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.0000 0.5000 1.0
H H1 8 0.0254 0.3122 0.5869 0.5
H H2 8 0.0644 0.3122 0.4697 0.5
H H3 8 0.0897 0.6878 0.5566 0.5
H H4 4 0.0254 0.5000 0.8151 1.0
H H5 4 0.1104 0.0000 0.8174 1.0
H H6 4 0.1717 0.5000 0.3734 1.0
H H7 4 0.1985 0.5000 0.9888 1.0
C C8 4 0.0000 0.2710 0.5000 1.0
C C9 4 0.0584 0.5000 0.1812 1.0
C C10 4 0.0628 0.5000 0.0623 1.0
C C11 4 0.1565 0.0000 0.3071 1.0
C C12 4 0.1780 0.5000 0.2946 1.0
C C13 4 0.1893 0.5000 0.0663 1.0
C C14 4 0.1953 0.0000 0.8160 1.0
S S15 4 0.1834 0.0000 0.1803 1.0
N N16 4 0.1379 0.0000 0.3960 1.0
N N17 4 0.1989 0.0000 0.7019 1.0
]
|
[0.326,0.374,0.326,0.698,0.676,0.437,0.289,0.513,0.32,0.558,0.794,0.532,0.201,0.594,0.676,0.603,0.993,0.654,0.408,0.595,1.0,0.682,0.647,0.481,0.402,0.388,0.327,0.319,0.308,0.28,0.28,0.278,0.278,0.267,0.266,0.265,0.245,0.222,0.211,0.21]
|
COD
|
2210279
|
C30H30MnN14O6
|
data_[Mn3H90C90N42O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [14.7149]
_cell_length_b [14.7149]
_cell_length_c [13.2290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [MnH30C30(N7O3)2]
_chemical_formula_sum '[Mn3 H90 C90 N42 O18]'
_cell_volume [2480.6888]
_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
[
Mn Mn0 3 0.0000 0.0000 0.0000 1.0
H H1 18 0.0096 0.7331 0.7208 1.0
H H2 18 0.0135 0.1428 0.8144 1.0
H H3 18 0.0171 0.8230 0.6621 1.0
H H4 18 0.0311 0.4249 0.9023 1.0
H H5 18 0.0964 0.5338 0.1863 1.0
C C6 18 0.0019 0.5541 0.7195 1.0
C C7 18 0.0261 0.5067 0.2028 1.0
C C8 18 0.0438 0.8205 0.0367 1.0
C C9 18 0.0474 0.1801 0.1543 1.0
C C10 18 0.0493 0.4720 0.8489 1.0
N N11 18 0.0374 0.7783 0.6730 1.0
N N12 18 0.0591 0.9080 0.0840 1.0
N N13 6 0.0000 0.0000 0.3778 1.0
O O14 18 0.0315 0.0952 0.3779 1.0
]
|
[0.515,0.413,0.693,0.413,0.261,0.218,0.442,0.346,0.324,0.588,0.78,0.458,0.687,0.998,0.881,0.6,0.672,0.953,0.737,0.678,1.0,0.8,0.791,0.779,0.646,0.64,0.522,0.47,0.391,0.343,0.312,0.302,0.294,0.259,0.234,0.23,0.225,0.224,0.204,0.201]
|
COD
|
2243519
|
C7H5I2NO2
|
data_[H20C28I8N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.3815]
_cell_length_b [15.3348]
_cell_length_c [14.5894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7I2NO2]
_chemical_formula_sum '[H20 C28 I8 N4 O8]'
_cell_volume [973.7806]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0721 0.5789 0.4180 1.0
H H1 4 0.1697 0.7488 0.2097 1.0
H H2 4 0.2615 0.0061 0.3517 1.0
H H3 4 0.2989 0.5607 0.7694 1.0
H H4 4 0.4438 0.0561 0.6435 1.0
C C5 4 0.0979 0.6719 0.3191 1.0
C C6 4 0.1479 0.5917 0.3611 1.0
C C7 4 0.2033 0.6926 0.2363 1.0
C C8 4 0.3130 0.5302 0.3170 1.0
C C9 4 0.3600 0.6288 0.1931 1.0
C C10 4 0.4089 0.5220 0.8155 1.0
C C11 4 0.4231 0.5462 0.2324 1.0
I I12 4 0.3819 0.0905 0.8849 1.0
I I13 4 0.4993 0.1631 0.4351 1.0
N N14 4 0.0741 0.2380 0.1357 1.0
O O15 4 0.0610 0.1862 0.6612 1.0
O O16 4 0.2265 0.2141 0.0750 1.0
]
|
[0.227,0.276,0.455,0.389,0.48,0.261,0.336,0.43,0.686,0.618,0.258,0.347,0.241,0.352,0.531,0.396,0.307,0.538,0.616,0.263,1.0,0.956,0.78,0.712,0.644,0.63,0.604,0.597,0.532,0.529,0.513,0.493,0.488,0.463,0.459,0.416,0.413,0.396,0.394,0.391]
|
COD
|
2239273
|
C6H6N2O3
|
data_[H24C24N8O12]
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 [Pbcm]
_cell_length_a [8.6775]
_cell_length_b [12.4069]
_cell_length_c [6.1995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [H6C6N2O3]
_chemical_formula_sum '[H24 C24 N8 O12]'
_cell_volume [667.4436]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3468 0.1469 0.1330 1.0
H H1 4 0.0166 0.6621 0.2500 1.0
H H2 4 0.1850 0.6923 0.7500 1.0
H H3 4 0.3580 0.0444 0.2500 1.0
H H4 4 0.3872 0.0395 0.7500 1.0
C C5 4 0.1250 0.6513 0.2500 1.0
C C6 4 0.1882 0.5481 0.2500 1.0
C C7 4 0.2252 0.7365 0.2500 1.0
C C8 4 0.3464 0.5315 0.2500 1.0
C C9 4 0.3848 0.1143 0.2500 1.0
C C10 4 0.4446 0.6200 0.2500 1.0
N N11 4 0.0848 0.0441 0.7500 1.0
N N12 4 0.3816 0.7220 0.2500 1.0
O O13 4 0.0561 0.5252 0.7500 1.0
O O14 4 0.1406 0.1354 0.7500 1.0
O O15 4 0.4711 0.6949 0.7500 1.0
]
|
[0.159,0.32,0.278,0.211,0.805,0.486,0.662,0.498,0.321,0.482,0.61,0.289,0.195,0.846,0.685,0.32,0.542,0.252,0.38,0.31,1.0,0.262,0.094,0.072,0.068,0.065,0.056,0.055,0.053,0.047,0.045,0.044,0.04,0.032,0.029,0.028,0.027,0.027,0.026,0.025]
|
COD
|
2008020
|
C8H4BaO4
|
data_[Ba8H32C64O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.7920]
_cell_length_b [10.3900]
_cell_length_c [18.8940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BaH4(C2O)4]
_chemical_formula_sum '[Ba8 H32 C64 O32]'
_cell_volume [1529.6371]
_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
[
Ba Ba0 8 0.0344 0.2023 0.9758 1.0
H H1 8 0.0023 0.0930 0.8015 1.0
H H2 8 0.0196 0.1364 0.6796 1.0
H H3 8 0.2427 0.7487 0.2697 1.0
H H4 8 0.2479 0.7099 0.1474 1.0
C C5 8 0.0565 0.0325 0.7704 1.0
C C6 8 0.0661 0.0581 0.6983 1.0
C C7 8 0.1222 0.6069 0.3759 1.0
C C8 8 0.1259 0.5804 0.2980 1.0
C C9 8 0.1416 0.5299 0.1525 1.0
C C10 8 0.1711 0.0012 0.5753 1.0
C C11 8 0.1974 0.6698 0.2514 1.0
C C12 8 0.2024 0.6464 0.1790 1.0
O O13 8 0.0438 0.5286 0.4151 1.0
O O14 8 0.1759 0.5904 0.0327 1.0
O O15 8 0.1910 0.7085 0.3992 1.0
O O16 8 0.1942 0.1183 0.5593 1.0
]
|
[0.994,0.842,0.642,0.89,0.999,0.549,0.932,0.982,0.64,0.556,0.862,0.601,0.674,0.799,0.872,0.733,0.782,0.825,0.736,0.939,1.0,0.881,0.831,0.751,0.706,0.65,0.599,0.576,0.525,0.458,0.418,0.39,0.39,0.266,0.26,0.226,0.181,0.141,0.119,0.062]
|
COD
|
1543254
|
C8H3Cl2NO2
|
data_[H24C64N8Cl16O16]
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 [7.1250]
_cell_length_b [26.2890]
_cell_length_c [8.6253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H3C8N(ClO)2]
_chemical_formula_sum '[H24 C64 N8 Cl16 O16]'
_cell_volume [1615.5974]
_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 0.0798 0.5299 0.4046 1.0
H H1 8 0.0860 0.2219 0.2940 1.0
H H2 8 0.1946 0.1424 0.1346 1.0
C C3 8 0.1071 0.2221 0.5250 1.0
C C4 8 0.1338 0.5628 0.3963 1.0
C C5 8 0.1609 0.5928 0.5270 1.0
C C6 8 0.1876 0.5822 0.2529 1.0
C C7 8 0.1988 0.1573 0.3673 1.0
C C8 8 0.2047 0.1803 0.6252 1.0
C C9 8 0.2288 0.1298 0.2338 1.0
C C10 8 0.2454 0.6401 0.5139 1.0
N N11 8 0.1103 0.2049 0.3773 1.0
Cl Cl12 8 0.0857 0.5711 0.7049 1.0
Cl Cl13 8 0.1448 0.5453 0.0905 1.0
O O14 8 0.0417 0.2383 0.0732 1.0
O O15 8 0.2287 0.1842 0.7627 1.0
]
|
[0.301,0.297,0.404,0.274,0.225,0.323,0.229,0.308,0.379,0.485,0.194,0.413,0.481,0.562,0.601,0.56,0.724,0.472,0.428,0.322,1.0,0.872,0.458,0.408,0.4,0.389,0.346,0.314,0.299,0.241,0.235,0.233,0.226,0.219,0.216,0.207,0.205,0.192,0.19,0.19]
|
COD
|
2011447
|
C12H24B2F8Na5O21Sm
|
data_[Na15Sm3B6H72C36O63F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.7223]
_cell_length_b [9.7223]
_cell_length_c [28.0728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Na5SmB2H24C12O21F8]
_chemical_formula_sum '[Na15 Sm3 B6 H72 C36 O63 F24]'
_cell_volume [2298.0231]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 9 0.0000 0.2854 0.5000 1.0
Na Na1 6 0.0000 0.0000 0.1994 1.0
Sm Sm2 3 0.0000 0.0000 0.0000 1.0
B B3 6 0.0000 0.0000 0.5700 1.0
H H4 18 0.0267 0.6148 0.9500 1.0
H H5 18 0.0286 0.8376 0.6813 1.0
H H6 18 0.0377 0.6006 0.7985 1.0
H H7 18 0.0997 0.1998 0.1134 1.0
C C8 18 0.0042 0.4875 0.6005 1.0
C C9 18 0.0442 0.7606 0.6988 1.0
O O10 18 0.0311 0.1934 0.9411 1.0
O O11 18 0.0758 0.8554 0.1426 1.0
O O12 18 0.0817 0.2502 0.7666 1.0
O O13 9 0.0000 0.7419 0.0000 1.0
F F14 18 0.0700 0.9171 0.4470 1.0
F F15 6 0.0000 0.0000 0.6186 1.0
]
|
[0.695,0.962,0.415,0.211,0.949,0.476,0.629,0.917,0.917,0.313,0.136,0.973,0.647,0.946,0.229,0.61,0.698,0.465,0.517,0.719,1.0,0.836,0.381,0.299,0.284,0.276,0.238,0.228,0.226,0.225,0.224,0.219,0.211,0.211,0.208,0.201,0.189,0.186,0.186,0.174]
|
COD
|
2209540
|
C14H14O2S2
|
data_[H14C14S2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2073]
_cell_length_b [8.2548]
_cell_length_c [8.5234]
_cell_angle_alpha [105.6160]
_cell_angle_beta [98.6900]
_cell_angle_gamma [103.5640]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C7SO]
_chemical_formula_sum '[H14 C14 S2 O2]'
_cell_volume [333.9144]
_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 0.0220 0.8177 0.6320 1.0
H H1 2 0.0898 0.2729 0.9427 1.0
H H2 2 0.1667 0.7420 0.4928 1.0
H H3 2 0.1960 0.9438 0.5541 1.0
H H4 2 0.3172 0.5429 0.2095 1.0
H H5 2 0.4200 0.2997 0.7015 1.0
H H6 2 0.4655 0.5711 0.3933 1.0
C C7 2 0.0568 0.1670 0.9657 1.0
C C8 2 0.1767 0.9709 0.1131 1.0
C C9 2 0.1809 0.8405 0.5878 1.0
C C10 2 0.2385 0.1336 0.0827 1.0
C C11 2 0.4242 0.8686 0.7179 1.0
C C12 2 0.4906 0.5804 0.2864 1.0
C C13 2 0.4998 0.2346 0.1951 1.0
S S14 2 0.3042 0.5570 0.7926 1.0
O O15 2 0.3839 0.9692 0.2344 1.0
]
|
[0.237,0.319,0.281,0.297,0.56,0.247,0.603,0.354,0.147,0.624,0.2,0.386,0.331,0.47,0.269,0.627,0.591,0.32,0.35,0.509,1.0,0.993,0.96,0.76,0.56,0.394,0.322,0.297,0.287,0.248,0.246,0.24,0.225,0.212,0.211,0.21,0.205,0.203,0.197,0.196]
|
COD
|
2225844
|
C8H5Br3ClNO
|
data_[H40C64Br24N8Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.1460]
_cell_length_b [20.2210]
_cell_length_c [12.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H5C8Br3NClO]
_chemical_formula_sum '[H40 C64 Br24 N8 Cl8 O8]'
_cell_volume [2367.8030]
_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 0.0833 0.2231 0.7101 1.0
H H1 8 0.1098 0.1743 0.4773 1.0
H H2 8 0.1327 0.6186 0.7701 1.0
H H3 8 0.1559 0.6615 0.9419 1.0
H H4 8 0.2231 0.7467 0.5374 1.0
C C5 8 0.0796 0.2184 0.3383 1.0
C C6 8 0.1232 0.2291 0.7763 1.0
C C7 8 0.1383 0.2099 0.4361 1.0
C C8 8 0.2020 0.5489 0.6221 1.0
C C9 8 0.2102 0.0992 0.6833 1.0
C C10 8 0.2199 0.6926 0.9141 1.0
C C11 8 0.2261 0.1859 0.8142 1.0
C C12 8 0.2365 0.2467 0.9715 1.0
Br Br13 8 0.0401 0.5909 0.5538 1.0
Br Br14 8 0.1263 0.0177 0.2171 1.0
Br Br15 8 0.1818 0.0037 0.5207 1.0
N N16 8 0.2201 0.6316 0.7560 1.0
Cl Cl17 8 0.0505 0.6644 0.2079 1.0
O O18 8 0.0836 0.1098 0.6555 1.0
]
|
[0.438,0.498,0.405,0.41,0.097,0.249,0.26,0.391,0.366,0.278,0.249,0.331,0.418,0.399,0.394,0.195,0.47,0.238,0.6,0.505,1.0,0.654,0.645,0.625,0.616,0.612,0.556,0.545,0.531,0.524,0.509,0.505,0.48,0.477,0.458,0.445,0.438,0.433,0.428,0.408]
|
COD
|
2209655
|
C10H14N4O4S
|
data_[H112C80S8N32O32]
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 [Fdd2]
_cell_length_a [12.8730]
_cell_length_b [16.8350]
_cell_length_c [12.0350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H14C10S(NO)4]
_chemical_formula_sum '[H112 C80 S8 N32 O32]'
_cell_volume [2608.1886]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0058 0.3223 0.0017 1.0
H H1 16 0.0310 0.3760 0.7386 1.0
H H2 16 0.0344 0.3166 0.3060 1.0
H H3 16 0.0435 0.2638 0.6395 1.0
H H4 16 0.0530 0.4313 0.2048 1.0
H H5 16 0.0978 0.3042 0.9310 1.0
H H6 16 0.1007 0.0378 0.2008 1.0
C C7 16 0.0161 0.1354 0.1822 1.0
C C8 16 0.0710 0.2239 0.0397 1.0
C C9 16 0.0878 0.3518 0.3229 1.0
C C10 16 0.0932 0.0842 0.1596 1.0
C C11 16 0.0984 0.4202 0.2628 1.0
S S12 8 0.0000 0.0000 0.4708 1.0
N N13 16 0.0062 0.2042 0.1229 1.0
N N14 16 0.0565 0.2914 0.9843 1.0
O O15 16 0.0503 0.0609 0.5411 1.0
O O16 16 0.0795 0.4615 0.9000 1.0
]
|
[0.516,0.834,0.516,0.507,0.59,0.422,0.935,0.982,0.982,0.723,0.422,0.834,0.518,0.791,0.867,0.287,0.518,0.982,0.925,0.477,1.0,0.776,0.76,0.682,0.607,0.607,0.426,0.355,0.333,0.301,0.263,0.236,0.207,0.134,0.13,0.129,0.119,0.116,0.11,0.108]
|
COD
|
2312079
|
C10H18N8O4
|
data_[H72C40N32O16]
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 [16.4095]
_cell_length_b [6.7848]
_cell_length_c [14.8471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C5(N2O)2]
_chemical_formula_sum '[H72 C40 N32 O16]'
_cell_volume [1478.6089]
_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 0.0172 0.1380 0.9429 1.0
H H1 8 0.0592 0.2860 0.7270 1.0
H H2 8 0.0690 0.0370 0.7360 1.0
H H3 8 0.0828 0.4350 0.9130 1.0
H H4 8 0.0905 0.0150 0.9110 1.0
H H5 8 0.1463 0.3120 0.9960 1.0
H H6 8 0.1560 0.3120 0.9030 1.0
H H7 8 0.1601 0.7100 0.1100 1.0
H H8 8 0.1811 0.2690 0.5227 1.0
C C9 8 0.0213 0.1541 0.7138 1.0
C C10 8 0.0502 0.1389 0.8962 1.0
C C11 8 0.1086 0.3224 0.1691 1.0
C C12 8 0.1991 0.2707 0.2419 1.0
C C13 8 0.2193 0.2679 0.3496 1.0
N N14 8 0.0369 0.3635 0.1084 1.0
N N15 8 0.1129 0.3121 0.9296 1.0
N N16 8 0.1943 0.2676 0.5843 1.0
N N17 8 0.2350 0.2674 0.7825 1.0
O O18 8 0.1573 0.2978 0.3740 1.0
O O19 8 0.2464 0.2413 0.1229 1.0
]
|
[0.242,0.329,0.298,0.566,0.487,0.458,0.728,0.453,0.245,0.322,0.803,0.655,0.5,0.329,0.802,0.945,0.755,0.667,0.316,0.682,1.0,0.306,0.271,0.242,0.17,0.154,0.146,0.123,0.113,0.113,0.102,0.091,0.088,0.085,0.074,0.072,0.07,0.07,0.066,0.065]
|
COD
|
2218556
|
CH6ClNO
|
data_[H24C4N4Cl4O4]
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 [Pbcm]
_cell_length_a [7.8084]
_cell_length_b [8.7109]
_cell_length_c [6.0232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [H6CNClO]
_chemical_formula_sum '[H24 C4 N4 Cl4 O4]'
_cell_volume [409.6872]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1075 0.6210 0.6170 1.0
H H1 8 0.3265 0.0482 0.1340 1.0
H H2 4 0.1840 0.2349 0.2500 1.0
H H3 4 0.2644 0.6900 0.7500 1.0
C C4 4 0.1739 0.6127 0.7500 1.0
N N5 4 0.2586 0.0376 0.2500 1.0
Cl Cl6 4 0.3578 0.0721 0.7500 1.0
O O7 4 0.1297 0.1511 0.2500 1.0
]
|
[0.226,0.372,0.329,0.46,0.253,0.512,0.498,0.684,0.403,0.341,0.565,0.904,0.53,0.207,0.479,0.568,0.323,0.728,0.75,0.712,1.0,0.321,0.235,0.23,0.191,0.184,0.128,0.123,0.107,0.098,0.097,0.089,0.088,0.082,0.082,0.079,0.079,0.072,0.071,0.069]
|
COD
|
2235180
|
C12H40Cl8Cr2N8Zn
|
data_[Zn2Cr4H80C24N16Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [15.1410]
_cell_length_b [15.1410]
_cell_length_c [6.4220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [ZnCr2H40C12(NCl)8]
_chemical_formula_sum '[Zn2 Cr4 H80 C24 N16 Cl16]'
_cell_volume [1472.2427]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1.0
Cr Cr1 4 0.2500 0.2500 0.2500 1.0
H H2 8 0.0018 0.6451 0.4956 1.0
H H3 8 0.0046 0.2176 0.6400 1.0
H H4 8 0.0380 0.7191 0.8125 1.0
H H5 8 0.0577 0.3760 0.9578 1.0
H H6 8 0.0745 0.7035 0.3795 1.0
H H7 8 0.0804 0.3831 0.2006 1.0
H H8 8 0.0972 0.2419 0.0908 1.0
H H9 8 0.1157 0.8473 0.7895 1.0
H H10 8 0.1311 0.8359 0.5635 1.0
H H11 8 0.1586 0.2678 0.9223 1.0
C C12 8 0.0482 0.7467 0.6748 1.0
C C13 8 0.0593 0.6752 0.5139 1.0
C C14 8 0.1059 0.3714 0.0613 1.0
N N15 8 0.1268 0.8060 0.6878 1.0
N N16 8 0.1423 0.2800 0.0572 1.0
Cl Cl17 8 0.0334 0.8740 0.1915 1.0
Cl Cl18 8 0.1760 0.3059 0.5367 1.0
]
|
[0.429,0.598,0.281,0.866,0.261,0.257,0.417,0.627,0.77,0.413,0.249,0.327,0.495,0.907,0.336,0.363,0.784,0.407,0.491,0.269,1.0,0.922,0.901,0.884,0.661,0.637,0.62,0.614,0.568,0.566,0.563,0.562,0.546,0.542,0.511,0.473,0.437,0.433,0.433,0.424]
|
COD
|
2019827
|
H6MnO6Sn
|
data_[Mn4Sn4H24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [7.8655]
_cell_length_b [7.8655]
_cell_length_c [7.7938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [MnSn(HO)6]
_chemical_formula_sum '[Mn4 Sn4 H24 O24]'
_cell_volume [482.1719]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2500 0.2500 0.2500 1.0
Sn Sn1 4 0.2500 0.2500 0.7500 1.0
H H2 8 0.0020 0.7050 0.9570 0.5
H H3 8 0.0100 0.7750 0.0510 0.5
H H4 8 0.0220 0.0790 0.2330 0.5
H H5 8 0.0350 0.2150 0.5070 1.0
H H6 8 0.0420 0.5470 0.7750 0.5
O O7 8 0.0094 0.8065 0.1606 1.0
O O8 8 0.0107 0.3249 0.8192 1.0
O O9 8 0.1683 0.1808 0.5099 1.0
]
|
[0.251,0.251,0.513,0.578,0.577,0.577,0.513,0.638,0.638,0.578,0.357,0.638,0.359,0.442,0.752,0.901,0.901,0.901,0.804,0.801,1.0,0.949,0.743,0.676,0.668,0.657,0.637,0.613,0.606,0.579,0.552,0.515,0.475,0.463,0.383,0.358,0.353,0.342,0.331,0.329]
|
COD
|
2016078
|
LiO12Te2V3
|
data_[Li2V6Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2370]
_cell_length_b [7.2005]
_cell_length_c [10.7066]
_cell_angle_alpha [92.8680]
_cell_angle_beta [92.7430]
_cell_angle_gamma [105.5240]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiV3(TeO6)2]
_chemical_formula_sum '[Li2 V6 Te4 O24]'
_cell_volume [461.7685]
_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 0.2100 0.2067 0.8973 1.0
V V1 2 0.3383 0.7965 0.2489 1.0
V V2 2 0.3789 0.8066 0.5830 1.0
V V3 2 0.3844 0.7764 0.9194 1.0
Te Te4 2 0.1318 0.1835 0.2117 1.0
Te Te5 2 0.1739 0.2152 0.5970 1.0
O O6 2 0.0930 0.9125 0.2115 1.0
O O7 2 0.1411 0.8792 0.8858 1.0
O O8 2 0.1459 0.9449 0.5944 1.0
O O9 2 0.1759 0.5856 0.2439 1.0
O O10 2 0.2025 0.6018 0.5753 1.0
O O11 2 0.2638 0.5515 0.9090 1.0
O O12 2 0.3000 0.2305 0.0707 1.0
O O13 2 0.3658 0.2691 0.4643 1.0
O O14 2 0.3782 0.8847 0.4071 1.0
O O15 2 0.3794 0.2694 0.7386 1.0
O O16 2 0.4209 0.8507 0.0794 1.0
O O17 2 0.4718 0.8450 0.7454 1.0
]
|
[0.286,0.315,0.566,0.433,0.594,0.553,0.57,0.323,0.608,0.376,0.649,0.624,0.396,0.578,0.751,0.617,0.358,0.687,0.333,0.862,1.0,0.969,0.84,0.833,0.792,0.766,0.711,0.662,0.576,0.553,0.543,0.507,0.5,0.462,0.454,0.448,0.43,0.427,0.419,0.408]
|
COD
|
2201335
|
C9H10O3
|
data_[H40C36O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.2660]
_cell_length_b [5.1024]
_cell_length_c [10.0950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10(C3O)3]
_chemical_formula_sum '[H40 C36 O12]'
_cell_volume [837.7730]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0185 0.2149 0.9507 1.0
H H1 4 0.1004 0.7128 0.3145 1.0
H H2 4 0.1451 0.5553 0.2035 1.0
H H3 4 0.1644 0.1018 0.4086 1.0
H H4 4 0.2764 0.7076 0.1201 1.0
H H5 4 0.2811 0.1513 0.9414 1.0
H H6 4 0.3779 0.7310 0.4780 1.0
H H7 4 0.3950 0.2170 0.8134 1.0
H H8 4 0.4146 0.5857 0.0884 1.0
H H9 4 0.4733 0.7485 0.4993 1.0
C C10 4 0.0751 0.6489 0.6306 1.0
C C11 4 0.1304 0.7301 0.2326 1.0
C C12 4 0.2077 0.6175 0.7597 1.0
C C13 4 0.2102 0.0728 0.3564 1.0
C C14 4 0.2771 0.6621 0.6845 1.0
C C15 4 0.2801 0.2203 0.3760 1.0
C C16 4 0.3472 0.5141 0.7048 1.0
C C17 4 0.3484 0.1805 0.3005 1.0
C C18 4 0.4212 0.7493 0.0427 1.0
O O19 4 0.0084 0.7168 0.1094 1.0
O O20 4 0.0896 0.0533 0.0727 1.0
O O21 4 0.4177 0.5419 0.6348 1.0
]
|
[0.156,0.612,0.612,0.225,0.225,0.41,0.41,0.622,0.653,0.639,0.423,0.121,0.423,0.408,0.608,0.598,0.445,0.243,0.333,0.303,1.0,0.823,0.793,0.588,0.54,0.437,0.422,0.358,0.298,0.289,0.275,0.272,0.248,0.199,0.196,0.191,0.185,0.161,0.16,0.147]
|
COD
|
2020842
|
C6F3I3
|
data_[C24I12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3455]
_cell_length_b [13.1854]
_cell_length_c [9.2185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C2IF]
_chemical_formula_sum '[C24 I12 F12]'
_cell_volume [998.6066]
_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
[
C C0 4 0.2413 0.1084 0.4829 1.0
C C1 4 0.2801 0.1279 0.3597 1.0
C C2 4 0.3528 0.1023 0.6451 1.0
C C3 4 0.4352 0.6371 0.9307 1.0
C C4 4 0.4418 0.1389 0.4044 1.0
C C5 4 0.4848 0.6162 0.8127 1.0
I I6 4 0.1034 0.1327 0.1131 1.0
I I7 4 0.1936 0.6643 0.8660 1.0
I I8 4 0.2862 0.0755 0.8275 1.0
F F9 4 0.0819 0.0969 0.4410 1.0
F F10 4 0.3706 0.6120 0.6550 1.0
F F11 4 0.4880 0.1582 0.2888 1.0
]
|
[0.489,0.309,0.428,0.3,0.331,0.193,0.399,0.642,0.327,0.399,0.851,0.438,0.361,0.325,0.335,0.336,0.944,0.57,0.405,0.311,1.0,0.643,0.638,0.511,0.46,0.39,0.379,0.371,0.366,0.364,0.325,0.316,0.296,0.275,0.258,0.255,0.23,0.227,0.214,0.201]
|
COD
|
2015675
|
F4H4NSc
|
data_[Sc8H32N8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5030]
_cell_length_b [7.8620]
_cell_length_c [8.0880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScH4NF4]
_chemical_formula_sum '[Sc8 H32 N8 F32]'
_cell_volume [858.6268]
_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
[
Sc Sc0 8 0.2496 0.0001 0.3750 1.0
H H1 8 0.0304 0.1600 0.3470 1.0
H H2 8 0.0327 0.1630 0.8510 1.0
H H3 4 0.0310 0.7500 0.0230 1.0
H H4 4 0.0310 0.7500 0.5260 1.0
H H5 4 0.0510 0.7500 0.2210 1.0
H H6 4 0.0530 0.7500 0.7250 1.0
N N7 4 0.0095 0.7500 0.1235 1.0
N N8 4 0.0110 0.7500 0.6240 1.0
F F9 8 0.1051 0.5507 0.3722 1.0
F F10 8 0.1060 0.5512 0.8762 1.0
F F11 8 0.2486 0.0258 0.1250 1.0
F F12 4 0.2159 0.2500 0.4003 1.0
F F13 4 0.2170 0.2500 0.8499 1.0
]
|
[0.498,0.513,0.516,0.255,0.445,0.603,0.251,0.146,0.736,0.293,0.599,0.739,0.291,0.685,0.584,0.811,0.564,0.662,0.535,0.521,1.0,0.603,0.463,0.455,0.442,0.39,0.33,0.319,0.315,0.304,0.271,0.271,0.263,0.256,0.251,0.245,0.226,0.219,0.216,0.188]
|
COD
|
2022809
|
C8H19Br3N2O2
|
data_[H38C16Br6N4O4]
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 [7.9009]
_cell_length_b [10.3466]
_cell_length_c [10.3418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C8Br3(NO)2]
_chemical_formula_sum '[H38 C16 Br6 N4 O4]'
_cell_volume [739.4203]
_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 0.0313 0.6997 0.1894 1.0
H H1 4 0.1559 0.2408 0.2088 1.0
H H2 4 0.1699 0.1446 0.8175 1.0
H H3 4 0.2126 0.1164 0.6838 1.0
H H4 4 0.2149 0.6178 0.3039 1.0
H H5 4 0.2390 0.7255 0.2030 1.0
H H6 4 0.4315 0.6252 0.0562 1.0
H H7 4 0.4712 0.6278 0.9186 1.0
H H8 4 0.4851 0.7416 0.5061 1.0
H H9 2 0.0000 0.0000 0.5000 1.0
C C10 4 0.0759 0.6364 0.8834 1.0
C C11 4 0.1338 0.1668 0.7152 1.0
C C12 4 0.1708 0.7027 0.2576 1.0
C C13 4 0.4167 0.6759 0.9714 1.0
Br Br14 4 0.3667 0.0097 0.1280 1.0
Br Br15 2 0.0000 0.0000 0.0000 1.0
N N16 4 0.2115 0.7004 0.8719 1.0
O O17 4 0.1265 0.5476 0.9812 1.0
]
|
[0.303,0.273,0.471,0.426,0.343,0.653,0.572,0.443,0.477,0.683,0.491,0.471,0.523,0.512,0.485,0.549,0.65,0.505,0.41,0.612,1.0,0.913,0.893,0.797,0.672,0.59,0.564,0.563,0.555,0.537,0.529,0.527,0.506,0.475,0.467,0.458,0.427,0.413,0.409,0.402]
|
COD
|
2103601
|
KN3O4
|
data_[K4N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [6.5918]
_cell_length_b [9.0778]
_cell_length_c [9.0329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KN3O4]
_chemical_formula_sum '[K4 N12 O16]'
_cell_volume [423.9783]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0283 0.1567 0.6680 1.0
N N1 4 0.3518 0.1234 0.0919 1.0
N N2 4 0.3802 0.0376 0.2314 1.0
N N3 4 0.4215 0.6594 0.3721 1.0
O O4 4 0.1832 0.0384 0.2196 1.0
O O5 4 0.2049 0.6565 0.2153 1.0
O O6 4 0.4288 0.0384 0.6550 1.0
O O7 4 0.4514 0.7054 0.5145 1.0
]
|
[0.471,0.524,0.477,0.217,0.376,0.258,0.401,0.543,0.905,0.474,0.354,0.337,0.513,0.376,0.543,0.417,0.815,0.369,0.746,0.691,1.0,0.756,0.5,0.431,0.401,0.366,0.347,0.317,0.311,0.31,0.267,0.259,0.237,0.235,0.218,0.204,0.203,0.185,0.184,0.177]
|
COD
|
2217222
|
C5H5N3O
|
data_[H20C20N12O4]
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 [7.9241]
_cell_length_b [7.3059]
_cell_length_c [9.8223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5N3O]
_chemical_formula_sum '[H20 C20 N12 O4]'
_cell_volume [552.8999]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0039 0.0783 0.3675 1.0
H H1 4 0.0949 0.2477 0.3043 1.0
H H2 4 0.2279 0.7056 0.8686 1.0
H H3 4 0.4405 0.6362 0.0659 1.0
H H4 4 0.4807 0.1412 0.7645 1.0
C C5 4 0.1430 0.2413 0.5133 1.0
C C6 4 0.2324 0.0735 0.0276 1.0
C C7 4 0.2604 0.7068 0.4385 1.0
C C8 4 0.3871 0.7497 0.5555 1.0
C C9 4 0.4315 0.6167 0.6566 1.0
N N10 4 0.0753 0.1863 0.3833 1.0
N N11 4 0.1820 0.5431 0.4217 1.0
N N12 4 0.3532 0.0462 0.1455 1.0
O O13 4 0.1361 0.1524 0.6186 1.0
]
|
[0.342,0.384,0.3,0.328,0.206,0.418,0.182,0.462,0.39,0.247,0.459,0.514,0.406,0.426,0.68,0.271,0.478,0.448,0.967,0.717,1.0,0.728,0.727,0.627,0.627,0.275,0.264,0.25,0.249,0.225,0.2,0.192,0.189,0.184,0.183,0.151,0.142,0.14,0.136,0.136]
|
COD
|
2243133
|
C5H5GaN2O6
|
data_[Ga2H10C10N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6055]
_cell_length_b [6.8830]
_cell_length_c [8.5178]
_cell_angle_alpha [94.8040]
_cell_angle_beta [101.3060]
_cell_angle_gamma [108.5960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GaH5C5(NO3)2]
_chemical_formula_sum '[Ga2 H10 C10 N4 O12]'
_cell_volume [355.4403]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.2087 0.1799 0.0380 1.0
H H1 2 0.1420 0.8330 0.0820 1.0
H H2 2 0.2238 0.5111 0.5868 1.0
H H3 2 0.2499 0.9765 0.4047 1.0
H H4 2 0.3730 0.6650 0.9600 1.0
H H5 2 0.3960 0.8380 0.8530 1.0
C C6 2 0.2289 0.3927 0.3507 1.0
C C7 2 0.2296 0.4004 0.5154 1.0
C C8 2 0.2388 0.5450 0.2360 1.0
C C9 2 0.2405 0.2131 0.5511 1.0
C C10 2 0.2537 0.1216 0.7048 1.0
N N11 2 0.2363 0.2116 0.2909 1.0
N N12 2 0.2437 0.1027 0.4128 1.0
O O13 2 0.1126 0.8848 0.0094 1.0
O O14 2 0.2257 0.2323 0.8208 1.0
O O15 2 0.2423 0.7207 0.2790 1.0
O O16 2 0.2500 0.4783 0.0937 1.0
O O17 2 0.2886 0.9572 0.7039 1.0
O O18 2 0.4679 0.7572 0.9092 1.0
]
|
[0.326,0.37,0.18,0.595,0.476,0.488,0.465,0.563,0.505,0.289,0.493,0.676,0.467,0.572,0.259,0.503,0.6,0.481,0.687,0.87,1.0,0.425,0.419,0.325,0.305,0.283,0.279,0.254,0.253,0.244,0.235,0.235,0.231,0.228,0.225,0.211,0.209,0.199,0.189,0.187]
|
COD
|
2208813
|
C16H22O2
|
data_[H88C64O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.6820]
_cell_length_b [21.0340]
_cell_length_c [8.6268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H11C8O]
_chemical_formula_sum '[H88 C64 O8]'
_cell_volume [1393.9458]
_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 0.0592 0.2401 0.7688 1.0
H H1 8 0.0617 0.5889 0.1770 1.0
H H2 8 0.0629 0.5417 0.8739 1.0
H H3 8 0.0655 0.2383 0.4465 1.0
H H4 8 0.0797 0.1282 0.2262 1.0
H H5 8 0.0812 0.0910 0.6855 1.0
H H6 8 0.1110 0.7311 0.1504 1.0
H H7 8 0.1323 0.6796 0.4893 1.0
H H8 8 0.1363 0.6578 0.6667 1.0
H H9 8 0.1375 0.0211 0.6316 1.0
H H10 8 0.1395 0.0693 0.3307 1.0
C C11 8 0.0071 0.7427 0.6344 1.0
C C12 8 0.0212 0.0417 0.1274 1.0
C C13 8 0.0226 0.0223 0.8471 1.0
C C14 8 0.0432 0.0628 0.9745 1.0
C C15 8 0.0467 0.0461 0.6831 1.0
C C16 8 0.0469 0.0859 0.2638 1.0
C C17 8 0.0616 0.6763 0.5849 1.0
C C18 8 0.0889 0.1318 0.9450 1.0
O O19 8 0.2388 0.1498 0.9457 1.0
]
|
[0.477,0.401,0.178,0.269,0.297,0.465,0.247,0.286,0.366,0.401,0.488,0.562,0.385,0.526,0.32,0.417,0.196,0.346,0.539,0.274,1.0,0.967,0.74,0.639,0.627,0.571,0.548,0.46,0.427,0.419,0.368,0.361,0.313,0.264,0.262,0.262,0.262,0.199,0.196,0.193]
|
COD
|
2230979
|
H4Mg7O24P6
|
data_[Mg7P6H4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [6.4204]
_cell_length_b [7.8489]
_cell_length_c [9.4315]
_cell_angle_alpha [104.4420]
_cell_angle_beta [108.5050]
_cell_angle_gamma [101.1890]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg7P6(HO6)4]
_chemical_formula_sum '[Mg7 P6 H4 O24]'
_cell_volume [416.7039]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0532 0.7124 0.5154 1.0
Mg Mg1 2 0.2778 0.8092 0.2853 1.0
Mg Mg2 2 0.3835 0.4561 0.1095 1.0
Mg Mg3 1 0.0000 0.0000 0.0000 1.0
P P4 2 0.0890 0.5803 0.8275 1.0
P P5 2 0.2269 0.1451 0.7759 1.0
P P6 2 0.4091 0.2314 0.3714 1.0
H H7 2 0.1828 0.8852 0.7896 1.0
H H8 2 0.3505 0.3935 0.5515 1.0
O O9 2 0.0189 0.1762 0.6622 1.0
O O10 2 0.0589 0.5452 0.6536 1.0
O O11 2 0.1098 0.7857 0.9035 1.0
O O12 2 0.1240 0.5398 0.1649 1.0
O O13 2 0.2013 0.9333 0.7203 1.0
O O14 2 0.2208 0.1877 0.9431 1.0
O O15 2 0.2640 0.0488 0.2397 1.0
O O16 2 0.2656 0.2950 0.4728 1.0
O O17 2 0.3069 0.5385 0.9144 1.0
O O18 2 0.3803 0.7888 0.5085 1.0
O O19 2 0.4517 0.2446 0.7703 1.0
O O20 2 0.4733 0.3827 0.3064 1.0
]
|
[0.332,0.646,0.644,0.333,0.749,0.773,0.328,0.315,0.647,0.722,0.478,0.715,0.7,0.678,0.589,0.346,0.67,0.502,0.543,0.468,1.0,0.765,0.669,0.647,0.588,0.541,0.526,0.505,0.433,0.392,0.364,0.361,0.356,0.348,0.341,0.332,0.33,0.317,0.317,0.314]
|
COD
|
2224008
|
C2H4N6O
|
data_[H16C8N24O4]
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 [Pnn2]
_cell_length_a [10.2320]
_cell_length_b [12.0540]
_cell_length_c [4.2080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [34]
_chemical_formula_structural [H4C2N6O]
_chemical_formula_sum '[H16 C8 N24 O4]'
_cell_volume [519.0001]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0270 0.0960 0.6920 1.0
H H1 4 0.1070 0.8550 0.6340 1.0
H H2 4 0.1769 0.4961 0.7180 1.0
H H3 4 0.1960 0.6610 0.9860 1.0
C C4 4 0.0249 0.2167 0.3815 1.0
C C5 4 0.2470 0.5459 0.6773 1.0
N N6 4 0.0250 0.8571 0.5818 1.0
N N7 4 0.0335 0.6979 0.2377 1.0
N N8 4 0.0607 0.3528 0.0557 1.0
N N9 4 0.1520 0.2170 0.2884 1.0
N N10 4 0.1724 0.3031 0.0797 1.0
N N11 4 0.2474 0.1400 0.3533 1.0
O O12 4 0.1748 0.0202 0.9700 1.0
]
|
[0.302,0.518,0.192,0.746,0.495,0.488,0.267,0.316,0.771,0.597,0.248,0.831,0.933,0.653,0.347,0.489,0.305,0.635,0.809,0.934,1.0,0.27,0.267,0.261,0.238,0.23,0.216,0.209,0.201,0.188,0.175,0.101,0.097,0.095,0.09,0.081,0.08,0.078,0.072,0.068]
|
COD
|
2016766
|
C10H22Cl2N2O4
|
data_[H22C10N2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5779]
_cell_length_b [7.3593]
_cell_length_c [8.4250]
_cell_angle_alpha [97.2770]
_cell_angle_beta [95.6310]
_cell_angle_gamma [111.0370]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C5NClO2]
_chemical_formula_sum '[H22 C10 N2 Cl2 O4]'
_cell_volume [373.0253]
_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 0.0616 0.9985 0.6544 1.0
H H1 2 0.1083 0.1121 0.2336 1.0
H H2 2 0.1159 0.5818 0.7135 1.0
H H3 2 0.1875 0.7296 0.9771 1.0
H H4 2 0.2464 0.5589 0.9720 1.0
H H5 2 0.2755 0.4812 0.4682 1.0
H H6 2 0.3168 0.7911 0.7369 1.0
H H7 2 0.3607 0.4185 0.7299 1.0
H H8 2 0.4161 0.7491 0.9901 1.0
H H9 2 0.4330 0.3752 0.2302 1.0
H H10 2 0.4809 0.6880 0.5080 1.0
C C11 2 0.0221 0.9807 0.2583 1.0
C C12 2 0.1408 0.1408 0.8915 1.0
C C13 2 0.2698 0.6580 0.7668 1.0
C C14 2 0.4163 0.5556 0.7083 1.0
C C15 2 0.4262 0.5509 0.5296 1.0
N N16 2 0.2798 0.6763 0.9443 1.0
Cl Cl17 2 0.2085 0.8748 0.3312 1.0
O O18 2 0.1057 0.2770 0.9748 1.0
O O19 2 0.2965 0.0871 0.9193 1.0
]
|
[0.296,0.315,0.268,0.256,0.467,0.484,0.21,0.311,0.304,0.21,0.361,0.523,0.421,0.652,0.494,0.67,0.366,0.789,0.296,0.482,1.0,0.595,0.505,0.484,0.373,0.298,0.293,0.274,0.265,0.242,0.235,0.215,0.194,0.194,0.191,0.191,0.191,0.191,0.189,0.188]
|
COD
|
2300591
|
C96H126Mg3N36
|
data_[Mg1.5003H126C96N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.6769]
_cell_length_b [10.6769]
_cell_length_c [24.6539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mg1.5003H126C96N36]
_chemical_formula_sum '[Mg1.5003 H126 C96 N36]'
_cell_volume [2433.9218]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 -0.0000 0.0000 0.5000 0.5001
H H1 18 0.0021 0.4462 0.1350 0.45
H H2 18 0.0102 0.6292 0.6172 1.0
H H3 18 0.0158 0.5083 0.8638 0.55
H H4 18 0.0218 0.2080 0.9496 1.0
H H5 18 0.0241 0.2608 0.8224 0.55
H H6 18 0.0304 0.2082 0.8348 0.45
H H7 18 0.0621 0.2098 0.1696 0.45
H H8 18 0.0731 0.9169 0.1579 0.55
H H9 18 0.0740 0.5725 0.9608 1.0
H H10 18 0.0820 0.1987 0.7210 1.0
C C11 18 0.0105 0.4555 0.2210 1.0
C C12 18 0.0204 0.2388 0.6995 1.0
C C13 18 0.0396 0.6040 0.7271 1.0
C C14 18 0.0561 0.2548 0.6406 1.0
C C15 18 0.0722 0.5839 0.8311 1.0
C C16 6 0.0000 0.0000 0.3702 1.0
N N17 18 0.0412 0.1428 0.6100 1.0
N N18 18 0.0734 0.1830 0.5564 1.0
]
|
[0.48,0.217,0.499,0.422,0.44,0.893,0.975,0.965,0.982,0.502,0.22,0.293,0.679,0.629,0.651,0.227,0.737,0.629,0.712,0.422,1.0,0.838,0.808,0.805,0.503,0.484,0.37,0.305,0.269,0.267,0.251,0.239,0.236,0.214,0.192,0.178,0.153,0.139,0.139,0.135]
|
COD
|
2206619
|
C12H6Br4O2
|
data_[H12C24Br8O4]
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]
_cell_length_a [23.4583]
_cell_length_b [3.8928]
_cell_length_c [7.5495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H3C6Br2O]
_chemical_formula_sum '[H12 C24 Br8 O4]'
_cell_volume [654.2546]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0112 0.2656 0.7337 1.0
H H1 4 0.0713 0.8413 0.2500 1.0
H H2 4 0.2245 0.8783 0.0177 1.0
C C3 4 0.0309 0.0543 0.9938 1.0
C C4 4 0.0430 0.1774 0.8354 1.0
C C5 4 0.0784 0.9243 0.1405 1.0
C C6 4 0.1009 0.1718 0.8257 1.0
C C7 4 0.1354 0.9159 0.1271 1.0
C C8 4 0.1482 0.0389 0.9696 1.0
Br Br9 4 0.1171 0.3501 0.6139 1.0
Br Br10 4 0.1997 0.7275 0.3243 1.0
O O11 4 0.2041 0.0368 0.9520 1.0
]
|
[0.299,0.286,0.551,0.3,0.337,0.266,0.539,0.705,0.463,0.3,0.337,0.618,0.702,0.668,0.316,0.511,0.357,0.262,0.849,0.879,1.0,0.95,0.868,0.558,0.525,0.502,0.491,0.481,0.472,0.464,0.457,0.441,0.433,0.336,0.321,0.316,0.312,0.308,0.298,0.292]
|
COD
|
2015726
|
Cl2Cu3O6Se2
|
data_[Cu6Se4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9333]
_cell_length_b [6.2164]
_cell_length_c [7.5815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu3Se2(ClO3)2]
_chemical_formula_sum '[Cu6 Se4 Cl4 O12]'
_cell_volume [395.0308]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0697 0.5000 0.8204 1.0
Cu Cu1 2 0.0000 0.0000 0.0000 1.0
Se Se2 4 0.1576 0.0000 0.7371 1.0
Cl Cl3 4 0.2109 0.5000 0.6298 1.0
O O4 8 0.0800 0.1910 0.8494 1.0
O O5 4 0.1492 0.5000 0.1343 1.0
]
|
[0.399,0.395,0.811,0.847,0.798,0.536,0.449,0.836,0.787,0.278,0.779,0.701,0.535,0.971,0.523,0.812,0.44,0.521,0.452,0.836,1.0,0.863,0.504,0.49,0.392,0.375,0.373,0.328,0.279,0.224,0.174,0.14,0.138,0.137,0.126,0.108,0.095,0.09,0.074,0.069]
|
COD
|
2012918
|
NaO5TeV
|
data_[Na4V4Te4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8840]
_cell_length_b [11.3760]
_cell_length_c [6.8190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaVTeO5]
_chemical_formula_sum '[Na4 V4 Te4 O20]'
_cell_volume [444.6185]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1805 0.7067 0.1845 1.0
V V1 4 0.3268 0.1206 0.5888 1.0
Te Te2 4 0.2420 0.0592 0.0963 1.0
O O3 4 0.1250 0.5927 0.5182 1.0
O O4 4 0.1399 0.2052 0.6701 1.0
O O5 4 0.1655 0.0542 0.3543 1.0
O O6 4 0.4374 0.0118 0.7754 1.0
O O7 4 0.4608 0.7021 0.9560 1.0
]
|
[0.244,0.244,0.524,0.346,0.672,0.559,0.498,0.33,0.676,0.487,0.419,0.802,0.523,0.461,0.648,0.356,0.955,0.958,0.349,0.298,1.0,0.836,0.784,0.722,0.576,0.453,0.447,0.414,0.406,0.393,0.352,0.322,0.298,0.297,0.292,0.289,0.282,0.28,0.279,0.272]
|
COD
|
2222103
|
C2H10Cl2N2
|
data_[H20C4N4Cl4]
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 [4.3807]
_cell_length_b [6.8569]
_cell_length_c [9.9464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5CNCl]
_chemical_formula_sum '[H20 C4 N4 Cl4]'
_cell_volume [298.7055]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2540 0.0190 0.9030 1.0
H H1 4 0.2690 0.1310 0.0470 1.0
H H2 4 0.3400 0.6950 0.0170 1.0
H H3 4 0.3460 0.7060 0.6550 1.0
H H4 4 0.4440 0.1720 0.3850 1.0
C C5 4 0.3856 0.0762 0.9753 1.0
N N6 4 0.4492 0.7442 0.5839 1.0
Cl Cl7 4 0.0870 0.5800 0.8299 1.0
]
|
[0.298,0.287,0.332,0.338,0.381,0.484,0.628,0.667,0.495,0.306,0.498,0.942,0.649,0.649,0.575,0.643,0.829,0.368,0.629,0.428,1.0,0.576,0.572,0.533,0.496,0.448,0.38,0.371,0.364,0.359,0.358,0.344,0.338,0.324,0.31,0.299,0.264,0.254,0.245,0.237]
|
COD
|
4031353
|
C3H7N5O3
|
data_[H28C12N20O12]
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 [5.1186]
_cell_length_b [13.5688]
_cell_length_c [10.0630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C3N5O3]
_chemical_formula_sum '[H28 C12 N20 O12]'
_cell_volume [689.4675]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0012 0.2275 0.6363 1.0
H H1 4 0.0560 0.5630 0.6120 1.0
H H2 4 0.2120 0.6542 0.9366 1.0
H H3 4 0.2279 0.6905 0.7902 1.0
H H4 4 0.2790 0.0960 0.4540 1.0
H H5 4 0.3220 0.1850 0.3910 1.0
H H6 4 0.4750 0.5652 0.2120 1.0
C C7 4 0.0559 0.0881 0.7046 1.0
C C8 4 0.1103 0.6725 0.8514 1.0
C C9 4 0.2266 0.5261 0.3455 1.0
N N10 4 0.0433 0.0459 0.8255 1.0
N N11 4 0.2365 0.0454 0.6471 1.0
N N12 4 0.2559 0.5778 0.4623 1.0
N N13 4 0.3432 0.5262 0.2370 1.0
N N14 4 0.4492 0.6445 0.4811 1.0
O O15 4 0.2783 0.1215 0.3780 1.0
O O16 4 0.4060 0.1606 0.1034 1.0
O O17 4 0.4749 0.6889 0.5907 1.0
]
|
[0.393,0.244,0.311,0.217,0.485,0.198,0.246,0.731,0.292,0.475,0.832,0.451,0.42,0.429,0.444,0.302,0.547,0.399,0.686,0.489,1.0,0.512,0.424,0.308,0.223,0.168,0.146,0.135,0.127,0.126,0.119,0.113,0.11,0.109,0.106,0.101,0.1,0.093,0.089,0.086]
|
COD
|
2012737
|
BaLi2O7P2
|
data_[Ba8Li16P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1470]
_cell_length_b [12.2830]
_cell_length_c [14.0160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaLi2P2O7]
_chemical_formula_sum '[Ba8 Li16 P16 O56]'
_cell_volume [1230.3720]
_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
[
Ba Ba0 8 0.1837 0.4735 0.1209 1.0
Li Li1 8 0.0289 0.2659 0.5086 1.0
Li Li2 4 0.0000 0.2640 0.7500 1.0
Li Li3 4 0.0000 0.2700 0.2500 1.0
P P4 8 0.1788 0.1037 0.6196 1.0
P P5 8 0.2188 0.1311 0.1347 1.0
O O6 8 0.0043 0.1738 0.6341 1.0
O O7 8 0.0861 0.2251 0.1115 1.0
O O8 8 0.0897 0.0199 0.1230 1.0
O O9 8 0.1226 0.3868 0.9353 1.0
O O10 8 0.1730 0.3908 0.3004 1.0
O O11 8 0.2192 0.3650 0.7597 1.0
O O12 8 0.2388 0.3761 0.4789 1.0
]
|
[0.282,0.58,0.545,0.613,0.454,0.35,0.541,0.321,0.352,0.813,0.433,0.681,0.576,0.568,0.828,0.917,0.321,0.593,0.819,0.802,1.0,0.936,0.771,0.751,0.625,0.595,0.588,0.58,0.554,0.492,0.455,0.389,0.38,0.357,0.337,0.337,0.335,0.331,0.312,0.31]
|
COD
|
2240621
|
C7H5NO4
|
data_[H20C28N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6648]
_cell_length_b [5.0917]
_cell_length_c [14.9200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7NO4]
_chemical_formula_sum '[H20 C28 N4 O16]'
_cell_volume [705.2105]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1050 0.7328 0.5218 1.0
H H1 4 0.2307 0.5677 0.7440 1.0
H H2 4 0.2356 0.0309 0.6271 1.0
H H3 4 0.4110 0.1400 0.1560 1.0
H H4 4 0.4192 0.2086 0.9346 1.0
C C5 4 0.1690 0.6549 0.0044 1.0
C C6 4 0.1847 0.6689 0.9153 1.0
C C7 4 0.2468 0.0226 0.5672 1.0
C C8 4 0.2793 0.5012 0.8874 1.0
C C9 4 0.2988 0.0144 0.2924 1.0
C C10 4 0.3419 0.1896 0.5417 1.0
C C11 4 0.3562 0.1768 0.4518 1.0
N N12 4 0.1039 0.6290 0.3534 1.0
O O13 4 0.0034 0.5251 0.3739 1.0
O O14 4 0.1401 0.5681 0.2841 1.0
O O15 4 0.3945 0.1235 0.2742 1.0
O O16 4 0.4237 0.1329 0.0996 1.0
]
|
[0.418,0.406,0.416,0.339,0.238,0.241,0.196,0.603,0.524,0.874,0.418,0.257,0.464,0.752,0.324,0.888,0.391,0.563,0.484,0.583,1.0,0.73,0.274,0.256,0.185,0.181,0.161,0.133,0.132,0.13,0.108,0.106,0.103,0.102,0.1,0.1,0.099,0.097,0.097,0.095]
|
COD
|
2014453
|
C2H4O14P2Zn4
|
data_[Zn8P4H8C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [P2_1/c]
_cell_length_a [7.8752]
_cell_length_b [4.7971]
_cell_length_c [15.4126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7165]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn2PH2CO7]
_chemical_formula_sum '[Zn8 P4 H8 C4 O28]'
_cell_volume [528.9157]
_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
[
Zn Zn0 4 0.1017 0.5267 0.1946 1.0
Zn Zn1 4 0.4297 0.0238 0.1339 1.0
P P2 4 0.3069 0.5227 0.8033 1.0
H H3 4 0.2480 0.5250 0.4700 1.0
H H4 4 0.3550 0.7460 0.9780 1.0
C C5 4 0.0667 0.1228 0.5068 1.0
O O6 4 0.0709 0.2265 0.4334 1.0
O O7 4 0.1141 0.6401 0.7882 1.0
O O8 4 0.1611 0.2002 0.5918 1.0
O O9 4 0.3019 0.6580 0.5077 1.0
O O10 4 0.3086 0.2032 0.8020 1.0
O O11 4 0.3408 0.6567 0.7203 1.0
O O12 4 0.4596 0.6357 0.8959 1.0
]
|
[0.846,0.441,0.494,0.589,0.444,0.534,0.906,0.816,0.557,0.633,0.39,0.704,0.286,0.697,0.73,0.734,0.286,0.548,0.252,0.749,1.0,0.906,0.895,0.874,0.742,0.739,0.718,0.712,0.684,0.684,0.624,0.596,0.58,0.548,0.542,0.518,0.499,0.484,0.478,0.47]
|
COD
|
2210462
|
C14H8O4
|
data_[H32C56O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [13.6400]
_cell_length_b [13.6400]
_cell_length_c [6.6780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [H4C7O2]
_chemical_formula_sum '[H32 C56 O16]'
_cell_volume [1242.4392]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0088 0.2510 0.5000 1.0
H H1 16 0.1603 0.2263 0.0000 0.5
H H2 16 0.1700 0.2068 0.5000 0.5
C C3 16 0.0291 0.3977 0.5000 1.0
C C4 16 0.0567 0.2995 0.5000 1.0
C C5 16 0.1545 0.2731 0.5000 1.0
C C6 8 0.0756 0.4244 0.0000 1.0
O O7 16 0.1675 0.1729 0.5000 0.5
O O8 8 0.1393 0.3607 0.0000 1.0
]
|
[0.204,0.164,0.414,0.219,0.516,0.603,0.636,0.62,0.414,0.395,0.362,0.62,0.465,0.559,0.219,0.661,0.705,0.667,0.904,0.204,1.0,0.234,0.214,0.116,0.045,0.034,0.033,0.031,0.028,0.028,0.021,0.018,0.016,0.015,0.015,0.012,0.012,0.012,0.011,0.011]
|
COD
|
2203664
|
C12H10Cl2N2
|
data_[H20C24N4Cl4]
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 [11.7692]
_cell_length_b [4.3678]
_cell_length_c [10.8889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6NCl]
_chemical_formula_sum '[H20 C24 N4 Cl4]'
_cell_volume [558.6523]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1049 0.1603 0.0406 1.0
H H1 4 0.1726 0.5793 0.1761 1.0
H H2 4 0.1872 0.0181 0.9435 1.0
H H3 4 0.3311 0.6441 0.7599 1.0
H H4 4 0.4948 0.1864 0.8337 1.0
C C5 4 0.1586 0.2119 0.9773 1.0
C C6 4 0.2437 0.5690 0.1396 1.0
C C7 4 0.2565 0.1086 0.5351 1.0
C C8 4 0.3373 0.7305 0.1893 1.0
C C9 4 0.4399 0.7056 0.1341 1.0
C C10 4 0.4456 0.5194 0.0305 1.0
N N11 4 0.3549 0.1337 0.4806 1.0
Cl Cl12 4 0.0849 0.0708 0.3551 1.0
]
|
[0.127,0.491,0.734,0.195,0.515,0.357,0.491,0.579,0.3,0.724,0.569,0.469,0.459,0.409,0.357,0.167,0.3,0.866,0.765,0.621,1.0,0.989,0.678,0.569,0.534,0.52,0.462,0.383,0.364,0.356,0.346,0.324,0.319,0.284,0.281,0.275,0.242,0.217,0.212,0.206]
|
COD
|
2216687
|
C4H12Br4PtS2
|
data_[H24Pt2C8S4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1993]
_cell_length_b [7.0922]
_cell_length_c [13.3064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12PtC4(SBr2)2]
_chemical_formula_sum '[H24 Pt2 C8 S4 Br8]'
_cell_volume [632.3756]
_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 0.1802 0.7246 0.8203 1.0
H H1 4 0.2525 0.6267 0.6551 1.0
H H2 4 0.3127 0.5988 0.3804 1.0
H H3 4 0.3407 0.0099 0.0878 1.0
H H4 4 0.3750 0.6927 0.9263 1.0
H H5 4 0.4216 0.7016 0.6136 1.0
Pt Pt6 2 0.0000 0.0000 0.5000 1.0
C C7 4 0.2622 0.7228 0.3906 1.0
C C8 4 0.3039 0.6204 0.5964 1.0
S S9 4 0.1145 0.6992 0.4728 1.0
Br Br10 4 0.1541 0.1779 0.3905 1.0
Br Br11 4 0.2903 0.0770 0.6636 1.0
]
|
[0.429,0.592,0.486,0.427,0.336,0.568,0.505,0.974,0.596,0.538,0.983,0.322,0.779,0.653,0.742,0.775,0.554,0.313,0.172,0.277,1.0,0.686,0.678,0.63,0.6,0.583,0.575,0.572,0.533,0.527,0.523,0.522,0.465,0.465,0.462,0.456,0.443,0.433,0.429,0.429]
|
COD
|
2109035
|
C2H8NO5P
|
data_[P4H32C8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9800]
_cell_length_b [8.5115]
_cell_length_c [9.3869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH8C2NO5]
_chemical_formula_sum '[P4 H32 C8 N4 O20]'
_cell_volume [548.3399]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2370 0.1907 0.4803 1.0
H H1 4 0.0361 0.0490 0.5232 0.5
H H2 4 0.0767 0.6685 0.2827 1.0
H H3 4 0.1521 0.0034 0.1269 1.0
H H4 4 0.2193 0.7442 0.9067 1.0
H H5 4 0.2486 0.1901 0.3778 1.0
H H6 4 0.3054 0.0035 0.8743 1.0
H H7 4 0.3508 0.5386 0.2341 1.0
H H8 4 0.4325 0.0264 0.4988 0.5
H H9 4 0.4637 0.6051 0.3657 1.0
C C10 4 0.2090 0.7056 0.3129 1.0
C C11 4 0.2600 0.6782 0.7031 1.0
N N12 4 0.3457 0.5735 0.3227 1.0
O O13 4 0.0330 0.1382 0.4898 1.0
O O14 4 0.1274 0.5592 0.6874 1.0
O O15 4 0.2784 0.1440 0.0367 1.0
O O16 4 0.3829 0.0752 0.5581 1.0
O O17 4 0.3866 0.6906 0.6395 1.0
]
|
[0.312,0.453,0.594,0.595,0.403,0.941,0.288,0.459,0.501,0.284,0.57,0.789,0.53,0.593,0.962,0.753,0.232,0.763,0.931,0.582,1.0,0.551,0.451,0.323,0.294,0.245,0.225,0.221,0.215,0.201,0.177,0.168,0.158,0.148,0.138,0.133,0.133,0.13,0.126,0.123]
|
COD
|
2012415
|
AgCo3H2O12P3
|
data_[Co12Ag4P12H8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.0350]
_cell_length_b [12.2350]
_cell_length_c [6.5410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co3AgP3(HO6)2]
_chemical_formula_sum '[Co12 Ag4 P12 H8 O48]'
_cell_volume [878.9220]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8 0.2099 0.3380 0.6220 1.0
Co Co1 4 0.0000 0.2213 0.7500 1.0
Ag Ag2 4 0.0000 0.4715 0.2500 1.0
P P3 8 0.2225 0.3870 0.1142 1.0
P P4 4 0.0000 0.1837 0.2500 1.0
H H5 8 0.1160 0.0330 0.8070 1.0
O O6 8 0.0350 0.2557 0.4620 1.0
O O7 8 0.1068 0.1078 0.2663 1.0
O O8 8 0.1395 0.0943 0.8412 1.0
O O9 8 0.1557 0.3281 0.8879 1.0
O O10 8 0.1628 0.4994 0.1069 1.0
O O11 8 0.2169 0.3184 0.3066 1.0
]
|
[0.506,0.693,0.733,0.691,0.656,0.693,0.423,0.952,0.856,0.241,0.997,0.817,0.473,0.381,0.472,0.891,0.759,0.516,0.49,0.875,1.0,0.738,0.678,0.673,0.666,0.573,0.542,0.536,0.473,0.468,0.401,0.362,0.348,0.321,0.27,0.27,0.26,0.257,0.252,0.246]
|
COD
|
2241603
|
C8H13N5O3
|
data_[H52C32N20O12]
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 [10.1879]
_cell_length_b [10.0912]
_cell_length_c [11.9055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13C8N5O3]
_chemical_formula_sum '[H52 C32 N20 O12]'
_cell_volume [1107.6014]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0330 0.1260 0.2970 0.5
H H1 8 0.0780 0.1791 0.6223 1.0
H H2 8 0.1140 0.3370 0.1204 1.0
H H3 8 0.1670 0.2410 0.0460 1.0
H H4 8 0.1970 0.2130 0.1770 1.0
H H5 8 0.1980 0.4344 0.3515 1.0
H H6 8 0.2340 0.4700 0.5792 1.0
C C7 8 0.0103 0.1745 0.4446 1.0
C C8 8 0.1287 0.2480 0.1011 1.0
C C9 8 0.2021 0.0715 0.4526 1.0
C C10 8 0.2207 0.0891 0.5709 1.0
N N11 8 0.0696 0.1247 0.3740 1.0
N N12 8 0.0983 0.1535 0.5642 1.0
N N13 4 0.0000 0.3599 0.7500 1.0
O O14 8 0.0401 0.4200 0.6789 1.0
O O15 4 0.0000 0.2333 0.7500 1.0
]
|
[0.403,0.392,0.528,0.339,0.291,0.885,0.482,0.599,0.333,0.267,0.339,0.48,0.268,0.547,0.435,0.527,0.42,0.849,0.565,0.438,1.0,0.611,0.56,0.411,0.383,0.293,0.278,0.227,0.22,0.215,0.215,0.21,0.189,0.188,0.186,0.177,0.168,0.152,0.147,0.142]
|
COD
|
2022882
|
CsI4
|
data_[Cs4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6171]
_cell_length_b [8.5889]
_cell_length_c [10.4726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsI4]
_chemical_formula_sum '[Cs4 I16]'
_cell_volume [778.7460]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2215 0.1205 0.3087 1.0
I I1 4 0.0522 0.6487 0.9988 1.0
I I2 4 0.1740 0.5019 0.4520 1.0
I I3 4 0.3872 0.7148 0.3960 1.0
I I4 4 0.4361 0.0885 0.6903 1.0
]
|
[0.302,0.484,0.449,0.44,0.399,0.403,0.601,0.646,1.0,0.814,0.763,0.719,0.828,0.756,0.646,0.783,0.622,0.856,0.684,0.796,1.0,0.733,0.66,0.63,0.619,0.582,0.568,0.524,0.477,0.455,0.445,0.429,0.428,0.425,0.424,0.419,0.39,0.38,0.379,0.365]
|
COD
|
2232618
|
C8H6ClNO4
|
data_[H24C32N4Cl4O16]
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 [4.2616]
_cell_length_b [22.4700]
_cell_length_c [10.2678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8805]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8NClO4]
_chemical_formula_sum '[H24 C32 N4 Cl4 O16]'
_cell_volume [899.0555]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0602 0.2150 0.8416 1.0
H H1 4 0.1248 0.6999 0.8209 1.0
H H2 4 0.1666 0.5077 0.3707 1.0
H H3 4 0.2330 0.5092 0.1478 1.0
H H4 4 0.2644 0.1843 0.7627 1.0
H H5 4 0.4823 0.6783 0.4342 1.0
C C6 4 0.0872 0.2125 0.7534 1.0
C C7 4 0.2418 0.5421 0.3420 1.0
C C8 4 0.2844 0.5433 0.2038 1.0
C C9 4 0.3154 0.5927 0.4265 1.0
C C10 4 0.4002 0.5945 0.1557 1.0
C C11 4 0.4318 0.6442 0.3781 1.0
C C12 4 0.4342 0.2044 0.3143 1.0
C C13 4 0.4764 0.6457 0.2406 1.0
N N14 4 0.4565 0.5926 0.0118 1.0
Cl Cl15 4 0.2655 0.5911 0.5998 1.0
O O16 4 0.1820 0.2286 0.2177 1.0
O O17 4 0.2794 0.5597 0.9210 1.0
O O18 4 0.3229 0.1228 0.5105 1.0
O O19 4 0.4176 0.7275 0.0751 1.0
]
|
[0.715,0.288,0.435,0.596,0.602,0.591,0.489,0.267,0.243,0.587,0.826,0.706,0.447,0.53,0.42,0.491,0.526,0.228,0.785,0.866,1.0,0.909,0.903,0.764,0.761,0.749,0.747,0.744,0.695,0.684,0.68,0.619,0.601,0.581,0.561,0.524,0.518,0.493,0.481,0.456]
|
COD
|
2013920
|
H2KO2P
|
data_[K4P4H8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [C2/c]
_cell_length_a [7.3131]
_cell_length_b [7.2952]
_cell_length_c [7.1814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KP(HO)2]
_chemical_formula_sum '[K4 P4 H8 O8]'
_cell_volume [343.7532]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.3572 0.7500 1.0
P P1 4 0.0000 0.1774 0.2500 1.0
H H2 8 0.1190 0.0660 0.3880 1.0
O O3 8 0.1173 0.2827 0.1605 1.0
]
|
[0.307,0.425,0.409,0.579,0.748,0.409,0.386,0.601,0.513,0.994,0.566,0.636,0.637,0.425,0.954,0.783,0.635,0.907,0.555,0.931,1.0,0.671,0.603,0.603,0.568,0.428,0.389,0.331,0.302,0.25,0.235,0.232,0.187,0.181,0.179,0.176,0.174,0.17,0.168,0.156]
|
COD
|
2105136
|
CCu2O5
|
data_[Cu8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.0574]
_cell_length_b [12.0534]
_cell_length_c [9.1142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2CO5]
_chemical_formula_sum '[Cu8 C4 O20]'
_cell_volume [334.5825]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1353 0.2106 0.9958 1.0
Cu Cu1 4 0.3669 0.6061 0.2337 1.0
C C2 4 0.4310 0.6404 0.7744 1.0
O O3 4 0.1240 0.1510 0.4077 1.0
O O4 4 0.1530 0.0850 0.1200 1.0
O O5 4 0.3110 0.6370 0.6355 1.0
O O6 4 0.3730 0.0586 0.6568 1.0
O O7 4 0.4200 0.7327 0.8451 1.0
]
|
[0.681,0.681,0.196,0.681,0.702,0.196,0.702,0.196,0.681,0.196,0.196,0.196,0.738,0.738,0.196,0.681,0.681,0.702,0.681,0.819,1.0,0.998,0.492,0.486,0.482,0.482,0.481,0.475,0.472,0.453,0.45,0.447,0.437,0.431,0.422,0.332,0.329,0.238,0.237,0.235]
|
COD
|
2014737
|
C16H14N4O4
|
data_[H28C32N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1606]
_cell_length_b [7.2295]
_cell_length_c [13.7487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8(NO)2]
_chemical_formula_sum '[H28 C32 N8 O8]'
_cell_volume [756.3834]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0391 0.0028 0.8009 1.0
H H1 4 0.0633 0.5162 0.9083 1.0
H H2 4 0.1014 0.6640 0.5298 1.0
H H3 4 0.1375 0.0154 0.9818 1.0
H H4 4 0.2740 0.0419 0.6051 1.0
H H5 4 0.3513 0.2360 0.8194 1.0
H H6 4 0.4379 0.6769 0.4845 1.0
C C7 4 0.0464 0.5576 0.4790 1.0
C C8 4 0.0593 0.0671 0.2195 1.0
C C9 4 0.1638 0.0506 0.4299 1.0
C C10 4 0.1873 0.1148 0.3439 1.0
C C11 4 0.2889 0.0851 0.5474 1.0
C C12 4 0.3364 0.2185 0.3766 1.0
C C13 4 0.4363 0.1855 0.5765 1.0
C C14 4 0.4623 0.2456 0.9934 1.0
N N15 4 0.0804 0.1191 0.1405 1.0
N N16 4 0.4263 0.7177 0.7990 1.0
O O17 4 0.3011 0.6838 0.2748 1.0
O O18 4 0.4411 0.6415 0.7256 1.0
]
|
[0.295,0.257,0.28,0.311,0.351,0.605,0.551,0.174,0.471,0.294,0.46,0.488,0.2,0.536,0.467,0.369,0.963,0.325,0.326,0.348,1.0,0.985,0.925,0.654,0.419,0.411,0.4,0.358,0.346,0.272,0.271,0.263,0.263,0.253,0.224,0.206,0.197,0.197,0.196,0.192]
|
COD
|
2012333
|
K3O4Sb
|
data_[K6Sb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.7971]
_cell_length_b [6.5933]
_cell_length_c [5.4179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [K3SbO4]
_chemical_formula_sum '[K6 Sb2 O8]'
_cell_volume [195.3327]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.1253 0.2500 1.0
K K1 2 0.0000 0.3901 0.7500 1.0
K K2 2 0.5000 0.3832 0.2500 1.0
Sb Sb3 2 0.5000 0.1302 0.7500 1.0
O O4 4 0.2733 0.3322 0.5407 1.0
O O5 4 0.3045 0.0986 0.0005 1.0
]
|
[0.495,0.498,0.762,0.585,0.611,0.498,0.619,0.382,0.39,0.3,0.806,0.824,0.193,0.835,0.848,0.652,0.989,0.768,0.671,0.751,1.0,0.888,0.423,0.406,0.403,0.401,0.274,0.249,0.247,0.231,0.229,0.229,0.21,0.143,0.133,0.127,0.111,0.111,0.11,0.107]
|
COD
|
2232106
|
C6H6N4S2
|
data_[H24C24S8N16]
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 [C2/c]
_cell_length_a [14.0830]
_cell_length_b [6.3928]
_cell_length_c [9.9220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H3C3SN2]
_chemical_formula_sum '[H24 C24 S8 N16]'
_cell_volume [755.1352]
_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 0.1006 0.1290 0.6250 1.0
H H1 8 0.1390 0.4723 0.7491 1.0
H H2 8 0.1585 0.7155 0.5821 1.0
C C3 8 0.1111 0.2743 0.4570 1.0
C C4 8 0.1329 0.5618 0.1536 1.0
C C5 8 0.1440 0.5734 0.5611 1.0
S S6 8 0.0869 0.0745 0.3217 1.0
N N7 8 0.1113 0.7568 0.0892 1.0
N N8 8 0.1314 0.4761 0.4347 1.0
]
|
[0.577,0.479,0.62,0.387,0.577,0.653,0.856,0.449,0.567,0.741,0.353,0.556,0.935,0.652,0.532,0.64,0.438,0.333,0.479,0.477,1.0,0.802,0.785,0.738,0.721,0.719,0.685,0.671,0.612,0.611,0.602,0.562,0.546,0.507,0.505,0.504,0.492,0.464,0.462,0.449]
|
COD
|
2215086
|
C16H12Cl4N2
|
data_[H24C32N4Cl8]
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 [3.9704]
_cell_length_b [14.3246]
_cell_length_c [14.4926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8NCl2]
_chemical_formula_sum '[H24 C32 N4 Cl8]'
_cell_volume [824.2527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1297 0.0194 0.3086 1.0
H H1 4 0.1373 0.5595 0.9313 1.0
H H2 4 0.2083 0.0782 0.5193 1.0
H H3 4 0.4055 0.2389 0.5676 1.0
H H4 4 0.4371 0.6129 0.4675 1.0
H H5 4 0.4673 0.1813 0.7160 1.0
C C6 4 0.0562 0.0298 0.5404 1.0
C C7 4 0.0782 0.5470 0.1801 1.0
C C8 4 0.2227 0.6105 0.2501 1.0
C C9 4 0.2658 0.5791 0.3404 1.0
C C10 4 0.3245 0.7008 0.2322 1.0
C C11 4 0.4075 0.6355 0.4078 1.0
C C12 4 0.4651 0.7417 0.7983 1.0
C C13 4 0.4978 0.2233 0.1134 1.0
N N14 4 0.2248 0.5293 0.1067 1.0
Cl Cl15 4 0.1444 0.0332 0.8679 1.0
Cl Cl16 4 0.2634 0.7486 0.1231 1.0
]
|
[0.276,0.273,0.285,0.258,0.267,0.373,0.391,0.267,0.548,0.559,0.478,0.292,0.317,0.215,0.418,0.516,0.557,0.787,0.419,0.507,1.0,0.986,0.701,0.569,0.46,0.412,0.392,0.33,0.247,0.243,0.239,0.215,0.184,0.173,0.151,0.142,0.142,0.125,0.122,0.119]
|
COD
|
2218104
|
C9H9BrN2
|
data_[H36C36Br4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3439]
_cell_length_b [12.1069]
_cell_length_c [10.3423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9BrN2]
_chemical_formula_sum '[H36 C36 Br4 N8]'
_cell_volume [938.7438]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0091 0.2292 0.7629 1.0
H H1 4 0.1300 0.1842 0.3768 1.0
H H2 4 0.1368 0.0613 0.1265 1.0
H H3 4 0.1813 0.0791 0.6745 1.0
H H4 4 0.2370 0.7074 0.6877 1.0
H H5 4 0.2561 0.6884 0.1054 1.0
H H6 4 0.3247 0.5541 0.4765 1.0
H H7 4 0.4452 0.1614 0.4034 1.0
H H8 4 0.4612 0.0948 0.6518 1.0
C C9 4 0.1230 0.2395 0.8460 1.0
C C10 4 0.1329 0.1667 0.9623 1.0
C C11 4 0.1351 0.1077 0.0542 1.0
C C12 4 0.2695 0.1323 0.7171 1.0
C C13 4 0.3119 0.7294 0.1948 1.0
C C14 4 0.3237 0.6588 0.3135 1.0
C C15 4 0.3242 0.6003 0.4045 1.0
C C16 4 0.4151 0.2235 0.3446 1.0
C C17 4 0.4228 0.1408 0.7046 1.0
Br Br18 4 0.2192 0.5408 0.8919 1.0
N N19 4 0.2678 0.2172 0.8050 1.0
N N20 4 0.4879 0.7316 0.7144 1.0
]
|
[0.276,0.304,0.339,0.25,0.254,0.554,0.441,0.487,0.299,0.652,0.731,0.55,0.514,0.546,0.514,0.828,0.304,0.671,0.268,0.647,1.0,0.506,0.439,0.397,0.387,0.344,0.338,0.299,0.293,0.277,0.273,0.27,0.262,0.262,0.257,0.236,0.235,0.231,0.228,0.225]
|
COD
|
4313206
|
data_[Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.0480]
_cell_length_b [4.0480]
_cell_length_c [4.0480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Al]
_chemical_formula_sum '[Al4]'
_cell_volume [66.3303]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.0000 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
|
COD
|
2204676
|
C4H8BNaO4
|
data_[Na4B4H32C16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.9900]
_cell_length_b [14.6750]
_cell_length_c [5.7070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaBH8(CO)4]
_chemical_formula_sum '[Na4 B4 H32 C16 O16]'
_cell_volume [648.5143]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0802 0.2500 1.0
B B1 4 0.0000 0.1183 0.7500 1.0
H H2 8 0.1175 0.4014 0.9611 1.0
H H3 8 0.1552 0.4629 0.2021 1.0
H H4 8 0.1553 0.3271 0.3884 1.0
H H5 8 0.2040 0.2720 0.1703 1.0
C C6 8 0.2006 0.4131 0.1182 1.0
C C7 8 0.2296 0.3271 0.2728 1.0
O O8 8 0.0939 0.1699 0.6035 1.0
O O9 8 0.1342 0.0635 0.9167 1.0
]
|
[0.594,0.255,0.678,0.743,0.578,0.39,0.516,0.496,0.812,0.374,0.798,0.812,0.833,0.823,0.318,0.54,0.572,0.42,0.473,0.868,1.0,0.701,0.597,0.517,0.486,0.481,0.433,0.393,0.36,0.323,0.291,0.281,0.263,0.237,0.231,0.205,0.202,0.178,0.176,0.155]
|
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