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
|
1529228
|
C8H10CoN4O6S2
|
data_[Co1H10C8S2N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8922]
_cell_length_b [7.0384]
_cell_length_c [7.2536]
_cell_angle_alpha [91.4988]
_cell_angle_beta [102.6590]
_cell_angle_gamma [113.5119]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH10C8S2(N2O3)2]
_chemical_formula_sum '[Co1 H10 C8 S2 N4 O6]'
_cell_volume [312.2681]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0947 0.9495 0.4240 1.0
H H2 2 0.1630 0.6250 0.8450 1.0
H H3 2 0.3012 0.3451 0.8924 1.0
H H4 2 0.3550 0.3680 0.0936 1.0
H H5 2 0.4158 0.6245 0.4073 1.0
C C6 2 0.1232 0.8081 0.6590 1.0
C C7 2 0.1831 0.6526 0.7300 1.0
C C8 2 0.2629 0.7919 0.3908 1.0
C C9 2 0.3119 0.5881 0.6404 1.0
S S10 2 0.3049 0.8772 0.1739 1.0
N N11 2 0.1464 0.8645 0.4747 1.0
N N12 2 0.3457 0.6677 0.4681 1.0
O O13 2 0.0028 0.8802 0.7224 1.0
O O14 2 0.2446 0.2731 0.9903 1.0
O O15 2 0.3965 0.4653 0.6989 1.0
]
|
[0.266,0.329,0.388,0.354,0.441,0.524,0.207,0.646,0.569,0.482,0.649,0.343,0.417,0.445,0.288,0.597,0.312,0.921,0.58,0.493,1.0,0.823,0.564,0.384,0.383,0.31,0.309,0.303,0.263,0.236,0.217,0.205,0.203,0.193,0.189,0.184,0.182,0.182,0.176,0.175]
|
COD
|
1560916
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7910]
_cell_length_b [8.9110]
_cell_length_c [12.8700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1008.1921]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2230 0.6899 0.0001 1.0
P P1 4 0.0032 0.5004 0.7981 1.0
P P2 4 0.1853 0.2448 0.5000 1.0
P P3 4 0.2624 0.0488 0.1649 1.0
P P4 4 0.2645 0.0493 0.8351 1.0
P P5 4 0.4981 0.5018 0.8275 1.0
O O6 4 0.0297 0.1885 0.9937 1.0
O O7 4 0.0856 0.6175 0.1469 1.0
O O8 4 0.0889 0.6165 0.8505 1.0
O O9 4 0.1069 0.0930 0.7779 1.0
O O10 4 0.1125 0.0784 0.2146 1.0
O O11 4 0.2086 0.0819 0.4948 1.0
O O12 4 0.2716 0.5976 0.6144 1.0
O O13 4 0.2735 0.5944 0.3888 1.0
O O14 4 0.2815 0.1919 0.0950 1.0
O O15 4 0.2887 0.1860 0.9074 1.0
O O16 4 0.3872 0.0828 0.2492 1.0
O O17 4 0.3878 0.0824 0.7550 1.0
O O18 4 0.4174 0.6239 0.8807 1.0
O O19 4 0.4204 0.6141 0.1148 1.0
]
|
[0.272,0.272,0.27,0.342,0.468,0.224,0.57,0.523,0.523,0.666,0.666,0.456,0.57,0.669,0.669,0.477,0.477,0.636,0.912,0.973,1.0,0.977,0.912,0.832,0.764,0.758,0.671,0.658,0.656,0.632,0.624,0.623,0.621,0.62,0.589,0.524,0.512,0.506,0.456,0.422]
|
COD
|
2211031
|
Ni3O6Te
|
data_[Ni9Te3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.1087]
_cell_length_b [5.1087]
_cell_length_c [13.7670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ni3TeO6]
_chemical_formula_sum '[Ni9 Te3 O18]'
_cell_volume [311.1650]
_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
[
Ni Ni0 3 0.0000 0.0000 0.0127 1.0
Ni Ni1 3 0.0000 0.0000 0.2144 1.0
Ni Ni2 3 0.0000 0.0000 0.5066 1.0
Te Te3 3 0.0000 0.0000 0.7085 1.0
O O4 9 0.0320 0.6916 0.7786 1.0
O O5 9 0.0401 0.3702 0.2845 1.0
]
|
[0.739,0.614,0.265,0.916,0.543,0.853,0.965,0.888,0.428,0.596,0.564,0.97,0.449,0.997,0.768,0.97,0.929,0.672,0.672,0.366,1.0,0.874,0.777,0.633,0.399,0.296,0.272,0.232,0.198,0.189,0.179,0.154,0.095,0.081,0.071,0.067,0.066,0.049,0.048,0.045]
|
COD
|
2217465
|
C8H8N2O4S2
|
data_[H16C16S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2845]
_cell_length_b [12.3252]
_cell_length_c [7.0800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C4SNO2]
_chemical_formula_sum '[H16 C16 S4 N4 O8]'
_cell_volume [529.1655]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0050 0.5966 0.7841 1.0
H H1 4 0.0248 0.7174 0.7236 1.0
H H2 4 0.3641 0.0937 0.9781 1.0
H H3 4 0.4116 0.5818 0.3599 1.0
C C4 4 0.1046 0.6495 0.7523 1.0
C C5 4 0.1677 0.6098 0.5578 1.0
C C6 4 0.4374 0.6327 0.8457 1.0
C C7 4 0.4904 0.5612 0.4919 1.0
S S8 4 0.3387 0.1359 0.5039 1.0
N N9 4 0.3694 0.5992 0.6326 1.0
O O10 4 0.0731 0.5914 0.3731 1.0
O O11 4 0.2851 0.6648 0.9208 1.0
]
|
[0.596,0.304,0.434,0.447,0.16,0.228,0.301,0.542,0.402,0.381,0.505,0.203,0.162,0.559,0.914,0.366,0.393,0.58,0.781,0.244,1.0,0.326,0.302,0.233,0.232,0.214,0.175,0.142,0.134,0.122,0.119,0.113,0.108,0.105,0.094,0.086,0.083,0.079,0.079,0.077]
|
COD
|
4313209
|
data_[Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [8.0151]
_cell_length_b [3.8521]
_cell_length_c [7.5566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Fe]
_chemical_formula_sum '[Fe4]'
_cell_volume [233.3098]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.2500 0.5000 0.2542 1.0
Fe Fe1 2 0.2500 0.5000 0.7321 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
|
2012617
|
C2H8AuClN4S2
|
data_[H32Au4C8S8N16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3991]
_cell_length_b [15.5100]
_cell_length_c [7.1584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8AuC2S2N4Cl]
_chemical_formula_sum '[H32 Au4 C8 S8 N16 Cl4]'
_cell_volume [903.7880]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0994 0.4244 0.5757 1.0
H H1 8 0.1318 0.2815 0.5853 1.0
H H2 8 0.1999 0.5206 0.2313 1.0
H H3 8 0.2463 0.2601 0.2532 1.0
Au Au4 4 0.0000 0.0000 0.0000 1.0
C C5 8 0.2473 0.3605 0.7681 1.0
S S6 8 0.1061 0.1357 0.0170 1.0
N N7 8 0.1738 0.4293 0.6818 1.0
N N8 8 0.2064 0.7144 0.1915 1.0
Cl Cl9 4 0.0000 0.3725 0.2500 1.0
]
|
[0.251,0.385,0.283,0.174,0.351,0.536,0.274,0.409,0.52,0.285,0.699,0.782,0.902,0.422,0.764,0.274,0.87,0.508,0.442,0.643,1.0,0.936,0.8,0.573,0.567,0.496,0.471,0.455,0.43,0.415,0.414,0.404,0.386,0.386,0.382,0.366,0.365,0.36,0.353,0.352]
|
COD
|
2243957
|
C8H4F5NO
|
data_[H16C32N4O4F20]
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 [14.4934]
_cell_length_b [5.8247]
_cell_length_c [9.7836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C8NOF5]
_chemical_formula_sum '[H16 C32 N4 O4 F20]'
_cell_volume [825.8334]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0121 0.5150 0.8679 1.0
H H1 4 0.0642 0.6320 0.7593 1.0
H H2 4 0.1111 0.0930 0.8821 1.0
H H3 4 0.1623 0.5780 0.2907 1.0
C C4 4 0.0828 0.7324 0.4366 1.0
C C5 4 0.1459 0.5453 0.3836 1.0
C C6 4 0.2317 0.5202 0.4709 1.0
C C7 4 0.2462 0.1649 0.0573 1.0
C C8 4 0.3022 0.6800 0.4657 1.0
C C9 4 0.3268 0.1921 0.1328 1.0
C C10 4 0.3832 0.6590 0.5407 1.0
C C11 4 0.3956 0.0292 0.1249 1.0
N N12 4 0.0480 0.6237 0.8442 1.0
O O13 4 0.0648 0.7441 0.5603 1.0
F F14 4 0.1809 0.1723 0.5687 1.0
F F15 4 0.2922 0.6361 0.8831 1.0
F F16 4 0.3379 0.1249 0.7147 1.0
F F17 4 0.4495 0.6831 0.0316 1.0
F F18 4 0.4732 0.0517 0.1986 1.0
]
|
[0.383,0.368,0.17,0.414,0.136,0.928,0.55,0.53,0.841,0.454,0.423,0.245,0.726,0.449,0.932,0.573,0.754,0.956,0.718,0.616,1.0,0.785,0.693,0.67,0.658,0.517,0.51,0.494,0.482,0.456,0.374,0.37,0.357,0.327,0.316,0.307,0.276,0.257,0.254,0.252]
|
COD
|
2205196
|
C3H4BCl3N2
|
data_[B2H8C6N4Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0390]
_cell_length_b [7.2210]
_cell_length_c [8.5610]
_cell_angle_alpha [84.4800]
_cell_angle_beta [81.3300]
_cell_angle_gamma [71.0800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BH4C3N2Cl3]
_chemical_formula_sum '[B2 H8 C6 N4 Cl6]'
_cell_volume [348.6723]
_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
[
B B0 2 0.4029 0.3661 0.7611 1.0
H H1 2 0.0189 0.4129 0.3765 1.0
H H2 2 0.1287 0.0180 0.7851 1.0
H H3 2 0.1585 0.0529 0.3554 1.0
H H4 2 0.4350 0.7266 0.8488 1.0
C C5 2 0.0222 0.1432 0.3170 1.0
C C6 2 0.0547 0.6609 0.6717 1.0
C C7 2 0.3046 0.7356 0.7955 1.0
N N8 2 0.1369 0.8998 0.7613 1.0
N N9 2 0.2599 0.5853 0.7427 1.0
Cl Cl10 2 0.2587 0.2501 0.9333 1.0
Cl Cl11 2 0.2957 0.6548 0.2031 1.0
Cl Cl12 2 0.4099 0.2432 0.5800 1.0
]
|
[0.323,0.29,0.379,0.375,0.361,0.588,0.661,0.385,0.655,0.729,0.635,0.525,0.279,0.374,0.506,0.614,0.528,0.788,0.558,0.524,1.0,0.436,0.349,0.271,0.25,0.249,0.248,0.242,0.23,0.228,0.227,0.227,0.221,0.219,0.214,0.199,0.194,0.186,0.184,0.182]
|
COD
|
2016417
|
C5H6N4O4
|
data_[H24C20N16O16]
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 [3.7009]
_cell_length_b [14.4548]
_cell_length_c [14.8123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5(NO)4]
_chemical_formula_sum '[H24 C20 N16 O16]'
_cell_volume [780.0007]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.2704 0.1636 0.1340 1.0
H H1 4 0.3397 0.1920 0.6857 1.0
H H2 4 0.3577 0.1170 0.9952 1.0
H H3 4 0.3820 0.6211 0.0542 1.0
H H4 4 0.4678 0.7269 0.6031 1.0
H H5 4 0.4753 0.5795 0.9077 1.0
C C6 4 0.3825 0.2079 0.6262 1.0
C C7 4 0.3914 0.1797 0.0141 1.0
C C8 4 0.4552 0.6664 0.0146 1.0
C C9 4 0.4892 0.1415 0.5716 1.0
C C10 4 0.4950 0.2441 0.9565 1.0
N N11 4 0.0508 0.5817 0.2229 1.0
N N12 4 0.0711 0.0644 0.1964 1.0
N N13 4 0.1122 0.5275 0.6736 1.0
N N14 4 0.3378 0.2055 0.0972 1.0
O O15 4 0.0251 0.5941 0.7151 1.0
O O16 4 0.0973 0.5233 0.1671 1.0
O O17 4 0.1064 0.6648 0.2133 1.0
O O18 4 0.2432 0.5338 0.6029 1.0
]
|
[0.325,0.304,0.192,0.674,0.29,0.388,0.617,0.281,0.417,0.577,0.396,0.246,0.322,0.342,0.357,0.556,0.64,0.501,0.561,0.37,1.0,0.246,0.162,0.091,0.084,0.07,0.067,0.059,0.058,0.053,0.052,0.048,0.045,0.043,0.042,0.042,0.039,0.036,0.031,0.029]
|
COD
|
2243893
|
H12LiNa3O14S2
|
data_[Na18Li6H72S12O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
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 [R3c]
_cell_length_a [8.4337]
_cell_length_b [8.4337]
_cell_length_c [30.2350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Na3LiH12(SO7)2]
_chemical_formula_sum '[Na18 Li6 H72 S12 O84]'
_cell_volume [1862.4169]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 18 0.0320 0.2669 0.5607 1.0
Li Li1 6 0.0000 0.0000 0.3202 1.0
H H2 18 0.0193 0.6757 0.2698 1.0
H H3 18 0.0470 0.6130 0.5201 1.0
H H4 18 0.1080 0.3650 0.9880 1.0
H H5 18 0.1453 0.4557 0.7946 1.0
S S6 6 0.0000 0.0000 0.2097 1.0
S S7 6 0.0000 0.0000 0.4591 1.0
O O8 18 0.0581 0.1862 0.9426 1.0
O O9 18 0.1251 0.4279 0.7684 1.0
O O10 18 0.1459 0.4305 0.0097 1.0
O O11 18 0.1772 0.0291 0.1929 1.0
O O12 6 0.0000 0.0000 0.0079 1.0
O O13 6 0.0000 0.0000 0.2576 1.0
]
|
[0.813,0.724,0.698,0.673,0.842,0.362,0.464,0.452,0.422,0.738,0.945,0.661,0.92,0.798,0.947,0.928,0.903,0.657,0.515,0.719,1.0,0.931,0.907,0.868,0.852,0.612,0.583,0.558,0.405,0.395,0.377,0.352,0.329,0.321,0.233,0.218,0.216,0.21,0.205,0.195]
|
COD
|
2108547
|
F7Rb2Ta
|
data_[Rb4Ta2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.8396]
_cell_length_b [5.8396]
_cell_length_c [10.5694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Rb2TaF7]
_chemical_formula_sum '[Rb4 Ta2 F14]'
_cell_volume [360.4242]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1.0
Rb Rb1 2 0.0000 0.5000 0.3642 1.0
Ta Ta2 2 0.0000 0.5000 0.7563 1.0
F F3 8 0.0000 0.2980 0.6105 0.5
F F4 8 0.2278 0.2722 0.7967 1.0
F F5 2 0.0000 0.5000 0.9452 1.0
]
|
[0.708,0.708,0.487,0.39,0.39,0.537,0.475,0.34,0.34,0.973,0.747,0.747,0.832,0.832,0.793,0.682,0.371,0.682,0.624,0.931,1.0,0.961,0.623,0.557,0.532,0.434,0.433,0.414,0.413,0.41,0.384,0.36,0.347,0.342,0.33,0.312,0.293,0.284,0.284,0.279]
|
COD
|
2011731
|
C6H6BaCl2O7
|
data_[Ba8C48Cl16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.9250]
_cell_length_b [17.2580]
_cell_length_c [17.6140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BaC6Cl2O7]
_chemical_formula_sum '[Ba8 C48 Cl16 O56]'
_cell_volume [2105.0782]
_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 0.2468 0.5758 0.0432 1.0
C C1 8 0.0523 0.5103 0.7838 1.0
C C2 8 0.0883 0.5438 0.7122 1.0
C C3 8 0.0901 0.5465 0.8520 1.0
C C4 8 0.1654 0.6283 0.7095 1.0
C C5 8 0.1804 0.6294 0.8503 1.0
C C6 8 0.2014 0.6649 0.7795 1.0
Cl Cl7 8 0.0382 0.5837 0.2153 1.0
Cl Cl8 8 0.2144 0.2408 0.2789 1.0
O O9 8 0.0578 0.5186 0.9171 1.0
O O10 8 0.0604 0.1898 0.4552 1.0
O O11 8 0.0616 0.5111 0.6502 1.0
O O12 8 0.1033 0.2171 0.0933 1.0
O O13 8 0.1349 0.5831 0.5065 1.0
O O14 8 0.1928 0.6572 0.6458 1.0
O O15 8 0.2206 0.6589 0.9124 1.0
]
|
[0.408,0.469,0.284,0.235,0.456,0.497,0.974,0.627,0.329,0.971,0.112,0.915,0.663,0.229,0.72,0.602,0.925,0.93,0.16,0.373,1.0,0.819,0.813,0.808,0.783,0.765,0.764,0.757,0.756,0.753,0.685,0.68,0.677,0.656,0.647,0.646,0.644,0.638,0.62,0.601]
|
COD
|
2017374
|
C10H12Br8HgN2O2
|
data_[Hg4H48C40Br32N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [Pccn]
_cell_length_a [10.6328]
_cell_length_b [13.5144]
_cell_length_c [15.6141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [HgH12C10Br8(NO)2]
_chemical_formula_sum '[Hg4 H48 C40 Br32 N8 O8]'
_cell_volume [2243.6823]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.2500 0.7500 0.0858 1.0
H H1 8 0.0200 0.1206 0.6574 1.0
H H2 8 0.0573 0.1172 0.1598 1.0
H H3 8 0.1649 0.1217 0.0311 1.0
H H4 8 0.1670 0.1136 0.2878 1.0
H H5 8 0.1796 0.5836 0.8790 1.0
H H6 8 0.1956 0.6393 0.7991 1.0
C C7 8 0.1448 0.1175 0.1594 1.0
C C8 8 0.1620 0.1146 0.7337 1.0
C C9 8 0.1635 0.1217 0.5842 1.0
C C10 8 0.2084 0.1205 0.0828 1.0
C C11 8 0.2098 0.1150 0.2359 1.0
Br Br12 8 0.0630 0.1095 0.8323 1.0
Br Br13 8 0.0679 0.1283 0.4842 1.0
Br Br14 8 0.1198 0.6393 0.1915 1.0
Br Br15 8 0.1296 0.6236 0.4916 1.0
N N16 8 0.1008 0.1193 0.6580 1.0
O O17 8 0.1467 0.6124 0.8395 1.0
]
|
[0.603,0.481,0.525,0.428,0.544,0.524,0.625,0.348,0.61,0.526,0.807,0.336,0.315,0.39,0.145,0.451,0.674,0.573,0.238,0.531,1.0,0.73,0.549,0.534,0.5,0.44,0.385,0.373,0.355,0.35,0.345,0.334,0.32,0.31,0.304,0.278,0.252,0.248,0.245,0.238]
|
COD
|
2206950
|
C12H36Br3FeO6S6
|
data_[Fe3H108C36S18Br9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.7528]
_cell_length_b [10.7528]
_cell_length_c [22.2810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [FeH36C12S6(BrO2)3]
_chemical_formula_sum '[Fe3 H108 C36 S18 Br9 O18]'
_cell_volume [2231.0456]
_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
[
Fe Fe0 3 0.0000 0.0000 0.0000 1.0
H H1 18 0.0050 0.2157 0.1716 1.0
H H2 18 0.0183 0.6019 0.9605 1.0
H H3 18 0.0226 0.7666 0.6720 1.0
H H4 18 0.0263 0.4058 0.4722 1.0
H H5 18 0.0289 0.1891 0.3859 1.0
H H6 18 0.0334 0.7498 0.5025 1.0
C C7 18 0.0031 0.2557 0.3695 1.0
C C8 18 0.0183 0.2927 0.1457 1.0
S S9 18 0.0545 0.4783 0.7431 1.0
Br Br10 6 0.0000 0.0000 0.2480 1.0
Br Br11 3 -0.0000 0.0000 0.5000 1.0
O O12 18 0.0305 0.8630 0.9500 1.0
]
|
[0.46,0.655,0.347,0.896,0.495,0.505,0.585,0.915,0.636,0.985,0.702,0.945,0.888,0.284,0.922,0.707,0.308,0.501,0.427,0.914,1.0,0.516,0.383,0.369,0.295,0.264,0.255,0.238,0.235,0.233,0.223,0.218,0.213,0.203,0.157,0.155,0.131,0.129,0.127,0.127]
|
COD
|
2223299
|
CsEuO12P4
|
data_[Cs4Eu4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Eu 1.2000 1.8500 1.1985
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3571]
_cell_length_b [8.9615]
_cell_length_c [12.9350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsEu(PO3)4]
_chemical_formula_sum '[Cs4 Eu4 P16 O48]'
_cell_volume [997.0877]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2200 0.5655 0.0402 1.0
Eu Eu1 4 0.3172 0.2264 0.8191 1.0
P P2 4 0.0305 0.5284 0.2855 1.0
P P3 4 0.1983 0.1065 0.0257 1.0
P P4 4 0.3263 0.6748 0.3667 1.0
P P5 4 0.3865 0.5926 0.7417 1.0
O O6 4 0.0420 0.0428 0.9043 1.0
O O7 4 0.0767 0.0823 0.7252 1.0
O O8 4 0.1259 0.0968 0.2948 1.0
O O9 4 0.1589 0.6588 0.3470 1.0
O O10 4 0.1598 0.2098 0.0953 1.0
O O11 4 0.2659 0.5486 0.5994 1.0
O O12 4 0.2789 0.7063 0.7576 1.0
O O13 4 0.2988 0.1627 0.9863 1.0
O O14 4 0.3712 0.5336 0.3346 1.0
O O15 4 0.4236 0.0390 0.3233 1.0
O O16 4 0.4295 0.7458 0.4898 1.0
O O17 4 0.4838 0.1781 0.7471 1.0
]
|
[0.298,0.297,0.638,0.743,0.287,0.69,0.434,0.992,0.64,0.356,0.548,0.47,0.516,0.988,0.613,0.831,0.486,0.918,0.492,0.345,1.0,0.672,0.625,0.618,0.607,0.569,0.553,0.551,0.535,0.462,0.462,0.425,0.424,0.408,0.389,0.371,0.351,0.35,0.349,0.347]
|
COD
|
2241698
|
FeMgMo3NaO12
|
data_[Na2Mg2Fe2Mo6O24]
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
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9000]
_cell_length_b [6.9280]
_cell_length_c [11.0550]
_cell_angle_alpha [80.2400]
_cell_angle_beta [83.5500]
_cell_angle_gamma [80.2200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaMgFe(MoO4)3]
_chemical_formula_sum '[Na2 Mg2 Fe2 Mo6 O24]'
_cell_volume [511.3445]
_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 0.1414 0.4086 0.1852 1.0
Mg Mg1 2 0.1848 0.8297 0.4915 0.7558
Fe Fe2 2 0.1848 0.8297 0.4915 0.2442
Mg Mg3 2 0.2247 0.2251 0.8898 0.2442
Fe Fe4 2 0.2247 0.2251 0.8898 0.7558
Mo Mo5 2 0.2409 0.8993 0.1489 1.0
Mo Mo6 2 0.2737 0.2966 0.5451 1.0
Mo Mo7 2 0.2948 0.7168 0.8116 1.0
O O8 2 0.0703 0.7453 0.1263 1.0
O O9 2 0.1224 0.1328 0.5056 1.0
O O10 2 0.1628 0.7678 0.6795 1.0
O O11 2 0.1834 0.1492 0.0736 1.0
O O12 2 0.1985 0.5122 0.9082 1.0
O O13 2 0.2067 0.5383 0.4690 1.0
O O14 2 0.2216 0.9111 0.3047 1.0
O O15 2 0.2458 0.2976 0.7045 1.0
O O16 2 0.2564 0.9325 0.8852 1.0
O O17 2 0.4579 0.3458 0.2289 1.0
O O18 2 0.4817 0.7917 0.4958 1.0
O O19 2 0.4830 0.7947 0.1062 1.0
]
|
[0.292,0.589,0.273,0.605,0.592,0.695,0.693,0.664,0.643,0.532,0.742,0.293,0.303,0.601,0.243,0.281,0.33,0.935,0.421,0.823,1.0,0.811,0.705,0.43,0.374,0.373,0.367,0.36,0.347,0.325,0.306,0.301,0.271,0.264,0.259,0.257,0.256,0.246,0.241,0.241]
|
COD
|
2217959
|
C8H7NO3S
|
data_[H14C16S2N2O6]
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/m]
_cell_length_a [7.4630]
_cell_length_b [6.7610]
_cell_length_c [8.7480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H7C8SNO3]
_chemical_formula_sum '[H14 C16 S2 N2 O6]'
_cell_volume [428.6962]
_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 0.3405 0.1341 0.0410 1.0
H H1 2 0.0141 0.2500 0.5381 1.0
H H2 2 0.0249 0.2500 0.8079 1.0
H H3 2 0.1982 0.2500 0.1130 1.0
H H4 2 0.2434 0.7500 0.1026 1.0
H H5 2 0.4670 0.2500 0.7203 1.0
C C6 2 0.0910 0.7500 0.2663 1.0
C C7 2 0.0957 0.7500 0.4250 1.0
C C8 2 0.2514 0.7500 0.2127 1.0
C C9 2 0.2686 0.7500 0.5278 1.0
C C10 2 0.3218 0.2500 0.0986 1.0
C C11 2 0.4012 0.2500 0.3931 1.0
C C12 2 0.4233 0.7500 0.3168 1.0
C C13 2 0.4310 0.7500 0.4765 1.0
S S14 2 0.3196 0.7500 0.7339 1.0
N N15 2 0.4534 0.2500 0.2520 1.0
O O16 4 0.2676 0.5698 0.7973 1.0
O O17 2 0.2425 0.2500 0.4038 1.0
]
|
[0.548,0.322,0.46,0.381,0.332,0.355,0.462,0.683,0.332,0.473,0.356,0.49,0.548,0.275,0.857,0.482,0.31,0.631,0.615,0.612,1.0,0.925,0.868,0.855,0.635,0.611,0.577,0.563,0.557,0.537,0.532,0.527,0.509,0.494,0.492,0.449,0.402,0.38,0.376,0.356]
|
COD
|
2012160
|
C6H5IN2O2
|
data_[H40C48I8N16O16]
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 [Pbca]
_cell_length_a [7.4215]
_cell_length_b [12.6755]
_cell_length_c [16.4638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H5C6I(NO)2]
_chemical_formula_sum '[H40 C48 I8 N16 O16]'
_cell_volume [1548.7698]
_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 0.0164 0.1407 0.6266 1.0
H H1 8 0.0234 0.1470 0.7698 1.0
H H2 8 0.0655 0.0443 0.5799 1.0
H H3 8 0.0737 0.0617 0.8904 1.0
H H4 8 0.1979 0.7036 0.2701 1.0
C C5 8 0.0595 0.0767 0.7693 1.0
C C6 8 0.0827 0.0253 0.6944 1.0
C C7 8 0.0885 0.0261 0.8414 1.0
C C8 8 0.1364 0.5828 0.1970 1.0
C C9 8 0.1401 0.5789 0.3407 1.0
C C10 8 0.1636 0.6331 0.2693 1.0
I I11 8 0.1677 0.6683 0.0896 1.0
N N12 8 0.0512 0.0760 0.6257 1.0
N N13 8 0.1642 0.6332 0.4166 1.0
O O14 8 0.1703 0.5836 0.4799 1.0
O O15 8 0.1825 0.7298 0.4150 1.0
]
|
[0.278,0.238,0.284,0.362,0.551,0.362,0.401,0.24,0.396,0.461,0.179,0.346,0.313,0.545,0.535,0.474,0.166,0.566,0.266,0.318,1.0,0.501,0.497,0.473,0.427,0.375,0.349,0.257,0.246,0.245,0.227,0.227,0.225,0.224,0.221,0.213,0.211,0.211,0.209,0.203]
|
COD
|
1549130
|
C6H5FN2O2
|
data_[H20C24N8O8F4]
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 [12.1967]
_cell_length_b [3.7559]
_cell_length_c [16.8377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6N2O2F]
_chemical_formula_sum '[H20 C24 N8 O8 F4]'
_cell_volume [647.3125]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0192 0.7157 0.9005 1.0
H H1 4 0.0843 0.6400 0.2974 1.0
H H2 4 0.3350 0.1550 0.1770 1.0
H H3 4 0.4177 0.2313 0.5150 1.0
H H4 4 0.4410 0.2070 0.6700 1.0
C C5 4 0.0990 0.6732 0.4227 1.0
C C6 4 0.1371 0.5873 0.3615 1.0
C C7 4 0.1804 0.5924 0.5167 1.0
C C8 4 0.2557 0.0787 0.8985 1.0
C C9 4 0.3007 0.0767 0.0555 1.0
C C10 4 0.3377 0.1593 0.9931 1.0
N N11 4 0.2955 0.1836 0.8339 1.0
N N12 4 0.3792 0.1426 0.1514 1.0
O O13 4 0.2244 0.1064 0.7508 1.0
O O14 4 0.3970 0.1528 0.3649 1.0
F F15 4 0.1429 0.6767 0.5769 1.0
]
|
[0.57,0.558,0.118,0.553,0.57,0.576,0.545,0.338,0.879,0.338,0.289,0.289,0.466,0.28,0.855,0.139,0.57,0.318,0.848,0.889,1.0,0.718,0.544,0.462,0.417,0.302,0.288,0.236,0.213,0.162,0.144,0.142,0.128,0.114,0.112,0.112,0.111,0.102,0.09,0.082]
|
COD
|
2215092
|
C11H8N2O5S
|
data_[H32C44S4N8O20]
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 [Pnma]
_cell_length_a [11.9016]
_cell_length_b [11.9344]
_cell_length_c [7.8351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H8C11SN2O5]
_chemical_formula_sum '[H32 C44 S4 N8 O20]'
_cell_volume [1112.8855]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0137 0.5086 0.8097 1.0
H H1 8 0.1451 0.1451 0.4967 1.0
H H2 8 0.1606 0.1138 0.8818 1.0
H H3 8 0.1695 0.5427 0.4761 1.0
C C4 8 0.0838 0.5365 0.8491 1.0
C C5 8 0.1023 0.6506 0.8664 1.0
C C6 8 0.1706 0.0351 0.8913 1.0
C C7 8 0.2069 0.6882 0.9209 1.0
C C8 8 0.2283 0.0076 0.4469 1.0
C C9 4 0.0285 0.7500 0.8369 1.0
S S10 4 0.0419 0.7500 0.3461 1.0
N N11 8 0.2103 0.1191 0.4613 1.0
O O12 8 0.0034 0.6488 0.4482 1.0
O O13 4 0.0144 0.2500 0.8159 1.0
O O14 4 0.0703 0.2500 0.2015 1.0
O O15 4 0.1620 0.7500 0.3371 1.0
]
|
[0.208,0.303,0.224,0.165,0.374,0.515,0.302,0.279,0.66,0.333,0.234,0.314,0.537,0.578,0.946,0.332,0.896,0.513,0.528,0.265,1.0,0.619,0.489,0.361,0.351,0.35,0.331,0.269,0.228,0.226,0.204,0.197,0.193,0.179,0.177,0.17,0.161,0.158,0.153,0.149]
|
COD
|
2312482
|
BrCoH15N7O5
|
data_[Co4H60Br4N28O20]
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
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 [Pnma]
_cell_length_a [14.7201]
_cell_length_b [7.5516]
_cell_length_c [9.6879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CoH15BrN7O5]
_chemical_formula_sum '[Co4 H60 Br4 N28 O20]'
_cell_volume [1076.9099]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.1317 0.2500 0.7855 1.0
H H1 8 0.0014 0.0962 0.8758 1.0
H H2 8 0.0058 0.0602 0.7286 1.0
H H3 8 0.0642 0.5362 0.8234 1.0
H H4 8 0.0753 0.1758 0.5570 0.5
H H5 8 0.1059 0.1413 0.5527 0.5
H H6 8 0.1715 0.2155 0.5436 0.5
H H7 8 0.1984 0.5404 0.7625 1.0
H H8 8 0.2398 0.5856 0.1988 1.0
H H9 8 0.2411 0.5650 0.3480 1.0
Br Br10 4 0.1492 0.7500 0.0108 1.0
N N11 8 0.0380 0.0676 0.8061 1.0
N N12 8 0.2250 0.0647 0.7718 1.0
N N13 4 0.0986 0.7500 0.5106 1.0
N N14 4 0.0992 0.2500 0.0618 1.0
N N15 4 0.1194 0.2500 0.5816 1.0
O O16 8 0.0947 0.6071 0.4467 1.0
O O17 4 0.1081 0.7500 0.6346 1.0
O O18 4 0.1330 0.2500 0.1894 1.0
O O19 4 0.1621 0.2500 0.9852 1.0
]
|
[0.577,0.535,0.203,0.312,0.268,0.412,0.27,0.121,0.692,0.633,0.244,0.554,0.454,0.402,0.331,0.726,0.528,0.861,0.875,0.261,1.0,0.956,0.723,0.466,0.325,0.298,0.242,0.234,0.221,0.196,0.181,0.179,0.178,0.171,0.14,0.137,0.133,0.131,0.131,0.13]
|
COD
|
2013657
|
LiO26Si6Y9
|
data_[Li1Y9Si6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.3108]
_cell_length_b [9.3108]
_cell_length_c [6.7088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [LiY9(Si3O13)2]
_chemical_formula_sum '[Li1 Y9 Si6 O26]'
_cell_volume [503.6739]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.3333 0.6667 0.4990 0.75
Li Li1 4 0.3333 0.6667 0.4990 0.25
Y Y2 6 0.0038 0.7664 0.2500 1.0
Si Si3 6 0.0271 0.6265 0.7500 1.0
O O4 12 0.0901 0.7499 0.5588 1.0
O O5 6 0.1263 0.5251 0.7500 1.0
O O6 6 0.1711 0.4900 0.2500 1.0
O O7 2 0.0000 0.0000 0.2500 1.0
]
|
[0.499,0.245,0.543,0.675,0.814,0.749,0.37,0.737,0.654,0.777,0.922,0.473,0.681,0.456,0.479,1.0,0.847,0.789,0.949,0.874,1.0,0.335,0.248,0.245,0.229,0.228,0.227,0.224,0.216,0.2,0.18,0.145,0.132,0.129,0.105,0.104,0.096,0.094,0.084,0.081]
|
COD
|
2216501
|
C6H8CuN6O6
|
data_[Cu2H16C12N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6389]
_cell_length_b [9.1819]
_cell_length_c [6.9929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH8C6(NO)6]
_chemical_formula_sum '[Cu2 H16 C12 N12 O12]'
_cell_volume [553.1893]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.5000 1.0
H H1 4 0.0414 0.1295 0.1478 1.0
H H2 4 0.1417 0.0138 0.1420 1.0
H H3 4 0.2881 0.2265 0.7290 1.0
H H4 4 0.4746 0.6055 0.6932 1.0
C C5 4 0.2140 0.7285 0.0563 1.0
C C6 4 0.2949 0.5938 0.1306 1.0
C C7 4 0.3095 0.1287 0.7082 1.0
N N8 4 0.2104 0.0317 0.6284 1.0
N N9 4 0.4381 0.5806 0.2046 1.0
N N10 4 0.4446 0.0629 0.7536 1.0
O O11 4 0.0779 0.7057 0.9798 1.0
O O12 4 0.1048 0.0776 0.2085 1.0
O O13 4 0.2775 0.6507 0.5732 1.0
]
|
[0.258,0.333,0.485,0.445,0.205,0.229,0.615,0.156,0.499,0.278,0.654,0.526,0.726,0.377,0.631,0.517,0.756,0.583,0.37,0.526,1.0,0.363,0.299,0.297,0.269,0.247,0.24,0.237,0.197,0.195,0.191,0.19,0.188,0.172,0.171,0.165,0.161,0.16,0.156,0.156]
|
COD
|
2224659
|
C6H5BrClN
|
data_[H20C24Br4N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.0232]
_cell_length_b [10.9650]
_cell_length_c [15.8140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H5C6BrNCl]
_chemical_formula_sum '[H20 C24 Br4 N4 Cl4]'
_cell_volume [697.6249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0154 0.1518 0.8724 1.0
H H1 4 0.0617 0.2124 0.0162 1.0
H H2 4 0.0913 0.6982 0.0649 1.0
H H3 4 0.1344 0.0151 0.7678 1.0
H H4 4 0.2274 0.1338 0.0804 1.0
C C5 4 0.0249 0.1272 0.4225 1.0
C C6 4 0.0957 0.0452 0.4846 1.0
C C7 4 0.1258 0.1043 0.3420 1.0
C C8 4 0.1327 0.0812 0.8855 1.0
C C9 4 0.2027 0.9999 0.8230 1.0
C C10 4 0.2319 0.0613 0.9680 1.0
Br Br11 4 0.0194 0.2166 0.2561 1.0
N N12 4 0.1654 0.1464 0.0291 1.0
Cl Cl13 4 0.0352 0.5748 0.9136 1.0
]
|
[0.278,0.513,0.535,0.554,0.63,0.109,0.124,0.462,0.57,0.875,0.363,0.699,0.699,0.86,0.86,0.253,0.551,0.771,0.551,0.576,1.0,0.893,0.818,0.737,0.649,0.628,0.543,0.53,0.524,0.509,0.496,0.49,0.47,0.399,0.397,0.381,0.361,0.359,0.321,0.31]
|
COD
|
2223599
|
C10H6S2
|
data_[H24C40S8.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.6325]
_cell_length_b [10.8713]
_cell_length_c [7.5600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H3C5S]
_chemical_formula_sum '[H24 C40 S8.0]'
_cell_volume [873.8536]
_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 0.0295 0.1251 0.5468 1.0
H H1 8 0.1105 0.2380 0.2263 0.2
H H2 8 0.1243 0.2856 0.7105 1.0
H H3 8 0.1858 0.0342 0.9173 0.8
C C4 8 0.0498 0.4768 0.0149 1.0
C C5 8 0.1180 0.1297 0.5635 1.0
C C6 8 0.1671 0.4188 0.0513 1.0
C C7 8 0.1715 0.2214 0.6572 1.0
C C8 8 0.2051 0.0358 0.4874 0.8
S S9 8 0.2051 0.0358 0.4874 0.2
S S10 8 0.1728 0.2877 0.1714 0.8
C C11 8 0.1728 0.2877 0.1714 0.2
]
|
[0.26,0.223,0.261,0.244,0.837,0.487,0.181,0.291,0.374,0.412,0.206,0.709,0.49,0.559,0.386,0.57,0.807,0.534,0.747,0.865,1.0,0.786,0.623,0.522,0.384,0.352,0.321,0.29,0.285,0.277,0.262,0.222,0.2,0.199,0.157,0.156,0.151,0.148,0.145,0.143]
|
COD
|
2203720
|
C4H4Hg2I4N2
|
data_[Hg2H4C4I4N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1070]
_cell_length_b [7.1140]
_cell_length_c [8.4360]
_cell_angle_alpha [95.7200]
_cell_angle_beta [109.3000]
_cell_angle_gamma [113.1400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgH2C2I2N]
_chemical_formula_sum '[Hg2 H4 C4 I4 N2]'
_cell_volume [356.9784]
_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
[
Hg Hg0 2 0.0917 0.2766 0.8867 1.0
H H1 2 0.2145 0.7350 0.5188 1.0
H H2 2 0.4475 0.1011 0.2499 1.0
C C3 2 0.3310 0.8460 0.5080 1.0
C C4 2 0.4640 0.0560 0.3510 1.0
I I5 2 0.0411 0.7571 0.8568 1.0
I I6 2 0.3363 0.3630 0.7072 1.0
N N7 2 0.2900 0.9010 0.3580 1.0
]
|
[0.28,0.247,0.397,0.464,0.481,0.381,0.371,0.46,0.314,0.302,0.355,0.328,0.464,0.516,0.522,0.48,0.587,0.584,0.504,0.165,1.0,0.911,0.725,0.492,0.474,0.425,0.411,0.384,0.377,0.345,0.341,0.306,0.305,0.291,0.284,0.278,0.259,0.258,0.244,0.241]
|
COD
|
2300738
|
GaNd
|
data_[Nd4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1600]
_cell_length_b [12.0374]
_cell_length_c [4.1825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdGa]
_chemical_formula_sum '[Nd4 Ga4]'
_cell_volume [209.4411]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.3452 0.2500 1.0
Ga Ga1 4 0.0000 0.0570 0.2500 1.0
]
|
[0.33,0.513,0.798,0.716,0.926,0.42,0.684,0.694,0.93,0.841,0.51,0.79,0.714,0.845,0.347,0.542,0.872,0.869,0.48,0.898,1.0,0.954,0.769,0.683,0.524,0.521,0.422,0.267,0.253,0.221,0.2,0.137,0.099,0.005,0.004,0.003,0.003,0.0,0.0,0.0]
|
COD
|
2209793
|
C16H8F4N2
|
data_[H32C64N8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.1260]
_cell_length_b [5.9190]
_cell_length_c [12.3760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C8NF2]
_chemical_formula_sum '[H32 C64 N8 F16]'
_cell_volume [1233.2927]
_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 0.0811 0.1845 0.7598 1.0
H H1 8 0.1573 0.1914 0.2024 1.0
H H2 8 0.1654 0.1930 0.9277 1.0
H H3 8 0.2366 0.2021 0.3745 1.0
C C4 8 0.0013 0.3230 0.0710 1.0
C C5 8 0.0513 0.3246 0.5288 1.0
C C6 8 0.0539 0.4995 0.1031 1.0
C C7 8 0.1088 0.4984 0.7118 1.0
C C8 8 0.1122 0.3113 0.7809 1.0
C C9 8 0.1571 0.3179 0.2470 1.0
C C10 8 0.1633 0.3188 0.8823 1.0
C C11 8 0.2053 0.3273 0.3508 1.0
N N12 8 0.2093 0.4948 0.9183 1.0
F F13 8 0.0023 0.1463 0.3617 1.0
F F14 8 0.1019 0.1489 0.5509 1.0
]
|
[0.939,0.57,0.927,0.52,0.816,0.538,0.247,0.598,0.778,0.544,0.602,0.496,0.515,0.356,0.51,0.515,0.402,0.459,0.504,0.903,1.0,0.824,0.736,0.519,0.425,0.409,0.373,0.36,0.351,0.328,0.323,0.285,0.263,0.219,0.213,0.198,0.191,0.189,0.179,0.176]
|
COD
|
2227116
|
C4K3N4O2Tc
|
data_[K3Tc1C4N4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tc 1.9000 1.3500 0.7417
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 [6.2539]
_cell_length_b [6.9389]
_cell_length_c [7.4347]
_cell_angle_alpha [108.3050]
_cell_angle_beta [109.8160]
_cell_angle_gamma [104.1430]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3TcC4(N2O)2]
_chemical_formula_sum '[K3 Tc1 C4 N4 O2]'
_cell_volume [265.0090]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0437 0.3354 0.6992 1.0
K K1 1 0.5000 0.0000 0.0000 1.0
Tc Tc2 1 0.5000 0.5000 0.5000 1.0
C C3 2 0.1707 0.2034 0.3254 1.0
C C4 2 0.4001 0.6004 0.2493 1.0
N N5 2 0.0098 0.9491 0.7494 1.0
N N6 2 0.3478 0.6611 0.1196 1.0
O O7 2 0.3372 0.6359 0.6098 1.0
]
|
[0.434,0.271,0.33,0.254,0.488,0.584,0.368,0.437,0.383,0.594,0.396,0.603,0.283,0.447,0.521,0.732,0.637,0.702,0.567,0.598,1.0,0.867,0.845,0.764,0.672,0.664,0.651,0.644,0.633,0.601,0.594,0.564,0.522,0.52,0.482,0.48,0.458,0.456,0.456,0.446]
|
COD
|
2016695
|
AlBaF6Li
|
data_[Ba4Li4Al4F24]
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
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3372]
_cell_length_b [10.1500]
_cell_length_c [8.5350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaLiAlF6]
_chemical_formula_sum '[Ba4 Li4 Al4 F24]'
_cell_volume [462.3548]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2977 0.1873 0.5042 1.0
Li Li1 4 0.2394 0.5850 0.6739 1.0
Al Al2 4 0.2390 0.5887 0.2695 1.0
F F3 4 0.0623 0.1580 0.1981 1.0
F F4 4 0.1098 0.0759 0.7934 1.0
F F5 4 0.1722 0.5890 0.0600 1.0
F F6 4 0.3287 0.6025 0.4688 1.0
F F7 4 0.3887 0.7492 0.2414 1.0
F F8 4 0.4701 0.0099 0.2893 1.0
]
|
[0.518,0.46,0.596,0.899,0.803,0.605,0.55,0.527,0.423,0.363,0.303,0.312,0.452,0.646,0.594,0.42,0.896,0.647,0.795,0.439,1.0,0.919,0.794,0.747,0.714,0.677,0.67,0.668,0.654,0.606,0.535,0.525,0.522,0.514,0.483,0.471,0.465,0.46,0.449,0.446]
|
COD
|
2205938
|
C9H5NO4
|
data_[H20C36N4O16]
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 [3.7260]
_cell_length_b [7.5110]
_cell_length_c [30.0884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C9NO4]
_chemical_formula_sum '[H20 C36 N4 O16]'
_cell_volume [838.6244]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0159 0.0464 0.8256 1.0
H H1 4 0.0721 0.1984 0.5734 1.0
H H2 4 0.1240 0.0292 0.3825 1.0
H H3 4 0.2137 0.6825 0.2818 1.0
H H4 4 0.4470 0.5520 0.0070 0.5
H H5 4 0.4727 0.5770 0.4977 0.5
C C6 4 0.0125 0.2224 0.6025 1.0
C C7 4 0.0403 0.5697 0.3371 1.0
C C8 4 0.0417 0.1043 0.1195 1.0
C C9 4 0.1036 0.5877 0.8715 1.0
C C10 4 0.1569 0.5336 0.5910 1.0
C C11 4 0.1570 0.7046 0.3111 1.0
C C12 4 0.1891 0.6261 0.8292 1.0
C C13 4 0.2531 0.6423 0.5656 1.0
C C14 4 0.3822 0.7494 0.5308 1.0
N N15 4 0.3287 0.0168 0.3015 1.0
O O16 4 0.3682 0.5825 0.0341 1.0
O O17 4 0.3688 0.1644 0.3189 1.0
O O18 4 0.4061 0.5192 0.7646 1.0
O O19 4 0.4978 0.1751 0.0025 1.0
]
|
[0.308,0.3,0.297,0.637,0.237,0.21,0.432,0.197,0.297,0.352,0.268,0.271,0.363,0.582,0.31,0.186,0.469,0.573,0.503,0.331,1.0,0.142,0.132,0.121,0.074,0.071,0.065,0.053,0.053,0.052,0.05,0.043,0.043,0.043,0.041,0.041,0.038,0.036,0.034,0.032]
|
COD
|
1560824
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7200]
_cell_length_b [8.8840]
_cell_length_c [12.9140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1000.3808]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2776 0.1909 0.9985 1.0
P P1 4 0.0080 0.0034 0.1721 1.0
P P2 4 0.2245 0.5516 0.1641 1.0
P P3 4 0.2475 0.5468 0.8345 1.0
P P4 4 0.3147 0.7447 0.5000 1.0
P P5 4 0.4901 0.5065 0.2974 1.0
O O6 4 0.0777 0.1246 0.1119 1.0
O O7 4 0.0836 0.1156 0.8776 1.0
O O8 4 0.0859 0.5829 0.2362 1.0
O O9 4 0.1388 0.5793 0.7406 1.0
O O10 4 0.2046 0.6863 0.0877 1.0
O O11 4 0.2207 0.0935 0.3907 1.0
O O12 4 0.2233 0.6928 0.8995 1.0
O O13 4 0.2332 0.0965 0.6159 1.0
O O14 4 0.2907 0.5808 0.5009 1.0
O O15 4 0.3681 0.6004 0.2295 1.0
O O16 4 0.4121 0.1166 0.8506 1.0
O O17 4 0.4123 0.5697 0.7931 1.0
O O18 4 0.4146 0.1199 0.1480 1.0
O O19 4 0.4691 0.6864 0.0064 1.0
]
|
[0.27,0.275,0.341,0.272,0.344,0.572,0.673,0.466,0.525,0.569,0.524,0.46,0.667,0.226,0.476,0.633,0.473,0.915,0.667,0.481,1.0,0.656,0.605,0.559,0.543,0.511,0.485,0.474,0.453,0.452,0.428,0.405,0.383,0.378,0.372,0.342,0.328,0.323,0.319,0.316]
|
COD
|
2234039
|
C8H3Cl2FN2
|
data_[H12C32N8Cl8F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8257]
_cell_length_b [15.0664]
_cell_length_c [14.5142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C8N2Cl2F]
_chemical_formula_sum '[H12 C32 N8 Cl8 F4]'
_cell_volume [823.5803]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0882 0.0346 0.2665 1.0
H H1 4 0.2112 0.0970 0.9747 1.0
H H2 4 0.3895 0.5878 0.8338 1.0
C C3 4 0.0828 0.0232 0.8600 1.0
C C4 4 0.0891 0.0965 0.9133 1.0
C C5 4 0.0923 0.5177 0.7326 1.0
C C6 4 0.0940 0.6721 0.6263 1.0
C C7 4 0.2690 0.6870 0.1138 1.0
C C8 4 0.2693 0.5903 0.7723 1.0
C C9 4 0.2706 0.6696 0.7200 1.0
C C10 4 0.4476 0.7487 0.7526 1.0
N N11 4 0.0914 0.7471 0.5726 1.0
N N12 4 0.4527 0.6799 0.2018 1.0
Cl Cl13 4 0.2748 0.5905 0.0482 1.0
Cl Cl14 4 0.3218 0.2458 0.1342 1.0
F F15 4 0.2552 0.5505 0.3968 1.0
]
|
[0.312,0.305,0.267,0.325,0.565,0.305,0.419,0.8,0.403,0.397,0.541,0.425,0.374,0.372,0.567,0.454,0.465,0.646,0.24,0.291,1.0,0.644,0.515,0.373,0.311,0.295,0.275,0.22,0.216,0.214,0.201,0.188,0.182,0.182,0.16,0.157,0.153,0.151,0.151,0.148]
|
COD
|
2243317
|
C8H8N2S2
|
data_[H16C16S4N4]
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 [4.1027]
_cell_length_b [12.1789]
_cell_length_c [8.7046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C4SN]
_chemical_formula_sum '[H16 C16 S4 N4]'
_cell_volume [402.7396]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0006 0.2241 0.5996 1.0
H H1 4 0.0208 0.5481 0.3895 1.0
H H2 4 0.2488 0.7359 0.7987 1.0
H H3 4 0.2727 0.5632 0.2896 1.0
C C4 4 0.0862 0.5176 0.3009 1.0
C C5 4 0.1048 0.6844 0.8327 1.0
C C6 4 0.2259 0.0140 0.3589 1.0
C C7 4 0.3263 0.5902 0.9292 1.0
S S8 4 0.2354 0.1244 0.8480 1.0
N N9 4 0.4004 0.1055 0.4287 1.0
]
|
[0.326,0.258,0.521,0.245,0.345,0.406,0.482,0.499,0.468,0.364,0.688,0.591,0.273,0.684,0.859,0.903,0.373,0.668,0.4,0.307,1.0,0.859,0.722,0.651,0.64,0.52,0.518,0.511,0.483,0.459,0.431,0.414,0.401,0.395,0.393,0.321,0.315,0.312,0.298,0.293]
|
COD
|
2217061
|
C14H14N4O6
|
data_[H28C28N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8895]
_cell_length_b [15.2920]
_cell_length_c [10.0491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7N2O3]
_chemical_formula_sum '[H28 C28 N8 O12]'
_cell_volume [729.1591]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0141 0.1286 0.2613 1.0
H H1 4 0.0914 0.7411 0.9966 1.0
H H2 4 0.2507 0.5235 0.9072 1.0
H H3 4 0.2936 0.0883 0.8495 1.0
H H4 4 0.3213 0.2317 0.8085 1.0
H H5 4 0.4357 0.7229 0.3503 1.0
H H6 4 0.4882 0.5167 0.2472 1.0
C C7 4 0.0071 0.0452 0.0369 1.0
C C8 4 0.1582 0.6828 0.9957 1.0
C C9 4 0.3160 0.6550 0.8959 1.0
C C10 4 0.3397 0.5670 0.8647 1.0
C C11 4 0.4084 0.1897 0.7625 1.0
C C12 4 0.4469 0.7167 0.8305 1.0
C C13 4 0.4916 0.5433 0.7727 1.0
N N14 4 0.1137 0.6260 0.0810 1.0
N N15 4 0.3883 0.1045 0.7894 1.0
O O16 4 0.0394 0.1598 0.3321 1.0
O O17 4 0.1057 0.5480 0.3634 1.0
O O18 4 0.1270 0.1068 0.9929 1.0
]
|
[0.331,0.245,0.555,0.535,0.312,0.284,0.419,0.409,0.421,0.442,0.627,0.467,0.261,0.501,0.616,0.446,0.621,0.381,0.332,0.707,1.0,0.95,0.211,0.205,0.198,0.161,0.139,0.125,0.101,0.1,0.096,0.083,0.082,0.078,0.078,0.073,0.071,0.071,0.068,0.068]
|
COD
|
2213938
|
C16H16N2O2
|
data_[H32C32N4O4]
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 [7.7550]
_cell_length_b [14.7570]
_cell_length_c [6.8890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8NO]
_chemical_formula_sum '[H32 C32 N4 O4]'
_cell_volume [727.6296]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0958 0.2016 0.7668 1.0
H H1 4 0.1292 0.5612 0.2766 1.0
H H2 4 0.1954 0.7459 0.7863 1.0
H H3 4 0.2260 0.6487 0.8858 1.0
H H4 4 0.3612 0.0422 0.3862 1.0
H H5 4 0.3763 0.6911 0.8125 1.0
H H6 4 0.4111 0.1711 0.9056 1.0
H H7 4 0.4573 0.5938 0.2859 1.0
C C8 4 0.0003 0.5539 0.2130 1.0
C C9 4 0.0362 0.1364 0.9917 1.0
C C10 4 0.1164 0.0885 0.1805 1.0
C C11 4 0.1480 0.1685 0.8907 1.0
C C12 4 0.2450 0.6866 0.7825 1.0
C C13 4 0.3058 0.0737 0.2604 1.0
C C14 4 0.3364 0.1510 0.9749 1.0
C C15 4 0.4147 0.1046 0.1579 1.0
N N16 4 0.0686 0.0142 0.4636 1.0
O O17 4 0.1522 0.6483 0.5799 1.0
]
|
[0.571,0.424,0.567,0.391,0.253,0.335,0.908,0.505,0.485,0.343,0.528,0.498,0.176,0.211,0.153,0.268,0.727,0.68,0.66,0.509,1.0,0.984,0.544,0.525,0.371,0.364,0.342,0.315,0.263,0.26,0.253,0.25,0.236,0.204,0.182,0.175,0.158,0.153,0.153,0.151]
|
COD
|
2022950
|
C7H7N3O
|
data_[H28C28N12O4]
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 [5.3864]
_cell_length_b [18.0130]
_cell_length_c [7.0112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7N3O]
_chemical_formula_sum '[H28 C28 N12 O4]'
_cell_volume [676.1707]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0240 0.5079 0.7040 1.0
H H1 4 0.1535 0.1258 0.3006 1.0
H H2 4 0.1838 0.1617 0.8612 1.0
H H3 4 0.1950 0.5374 0.8813 1.0
H H4 4 0.2025 0.7007 0.9769 1.0
H H5 4 0.3530 0.1913 0.3411 1.0
H H6 4 0.4320 0.1087 0.6488 1.0
C C7 4 0.0614 0.2188 0.1486 1.0
C C8 4 0.0859 0.7363 0.9215 1.0
C C9 4 0.2432 0.1657 0.2392 1.0
C C10 4 0.3068 0.5658 0.6374 1.0
C C11 4 0.3325 0.1363 0.9086 1.0
C C12 4 0.3867 0.5938 0.3239 1.0
C C13 4 0.4750 0.1050 0.7835 1.0
N N14 4 0.1604 0.5330 0.7541 1.0
N N15 4 0.2438 0.5608 0.4474 1.0
N N16 4 0.3982 0.1322 0.1017 1.0
O O17 4 0.3330 0.5916 0.1468 1.0
]
|
[0.615,0.287,0.678,0.939,0.295,0.699,0.513,0.502,0.82,0.498,0.372,0.985,0.419,0.807,0.465,0.8,0.979,0.981,0.648,0.388,1.0,0.702,0.691,0.657,0.655,0.617,0.603,0.602,0.595,0.583,0.565,0.546,0.51,0.468,0.466,0.465,0.463,0.417,0.413,0.409]
|
COD
|
4119770
|
C2N2Zn
|
data_[Zn2C4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [5.8999]
_cell_length_b [5.8999]
_cell_length_c [5.8999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [Zn(CN)2]
_chemical_formula_sum '[Zn2 C4 N4]'
_cell_volume [205.3642]
_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
C C1 8 0.1995 0.1995 0.1995 0.5
N N2 8 0.1995 0.1995 0.1995 0.5
]
|
[-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
|
2227730
|
CH5N2O3P
|
data_[P2H10C2N4O6]
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 [P-1]
_cell_length_a [4.8559]
_cell_length_b [5.9100]
_cell_length_c [8.1010]
_cell_angle_alpha [99.5700]
_cell_angle_beta [90.7840]
_cell_angle_gamma [101.5460]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH5CN2O3]
_chemical_formula_sum '[P2 H10 C2 N4 O6]'
_cell_volume [224.3455]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.3389 0.3936 0.2533 1.0
H H1 2 0.0481 0.6105 0.8696 1.0
H H2 2 0.1082 0.7349 0.4434 1.0
H H3 2 0.2515 0.9676 0.4071 1.0
H H4 2 0.3047 0.2374 0.8554 1.0
H H5 2 0.3854 0.0148 0.7776 1.0
C C6 2 0.3964 0.7166 0.2916 1.0
N N7 2 0.2337 0.8178 0.3920 1.0
N N8 2 0.4088 0.1649 0.7899 1.0
O O9 2 0.1172 0.3305 0.0984 1.0
O O10 2 0.2163 0.3083 0.4044 1.0
O O11 2 0.3963 0.6733 0.8092 1.0
]
|
[0.247,0.829,0.519,0.348,0.641,0.236,0.54,0.247,0.587,0.904,0.862,0.772,0.701,0.835,0.207,0.445,0.703,0.809,0.629,0.449,1.0,0.912,0.848,0.775,0.706,0.595,0.57,0.549,0.525,0.514,0.498,0.491,0.47,0.467,0.448,0.438,0.437,0.426,0.418,0.413]
|
COD
|
2014206
|
C7H8Cl2Pt
|
data_[H64Pt8C56Cl16]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8717]
_cell_length_b [11.5173]
_cell_length_c [12.6441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8PtC7Cl2]
_chemical_formula_sum '[H64 Pt8 C56 Cl16]'
_cell_volume [1614.9670]
_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 0.0327 0.1713 0.8792 1.0
H H1 8 0.0496 0.6110 0.6981 1.0
H H2 8 0.0676 0.0701 0.0713 1.0
H H3 8 0.0946 0.8433 0.8922 1.0
H H4 8 0.0967 0.3411 0.6594 1.0
H H5 8 0.1504 0.3534 0.4936 1.0
H H6 8 0.1517 0.1390 0.5361 1.0
H H7 8 0.1797 0.2186 0.2390 1.0
Pt Pt8 8 0.1397 0.3584 0.0401 1.0
C C9 8 0.0280 0.2123 0.9445 1.0
C C10 8 0.0397 0.1509 0.0570 1.0
C C11 8 0.0411 0.3364 0.1333 1.0
C C12 8 0.0452 0.3083 0.5774 1.0
C C13 8 0.0808 0.3064 0.4789 1.0
C C14 8 0.0878 0.1761 0.4631 1.0
C C15 8 0.1149 0.2400 0.1566 1.0
Cl Cl16 8 0.1762 0.4248 0.8900 1.0
Cl Cl17 8 0.1957 0.0434 0.8085 1.0
]
|
[0.87,0.504,0.505,0.505,0.444,0.633,0.605,0.604,0.249,0.591,0.718,0.809,0.786,0.746,0.359,0.735,0.746,0.6,0.706,0.519,1.0,0.879,0.822,0.798,0.788,0.767,0.756,0.708,0.699,0.693,0.688,0.647,0.637,0.609,0.59,0.588,0.584,0.582,0.576,0.573]
|
COD
|
4102189
|
C12H8N6S4Se4
|
data_[H16C24Se8S8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8338]
_cell_length_b [12.5776]
_cell_length_c [14.8006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C6Se2S2N3]
_chemical_formula_sum '[H16 C24 Se8 S8 N12]'
_cell_volume [898.3574]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0404 0.1269 0.5508 1.0
H H1 4 0.1505 0.2391 0.0724 1.0
H H2 4 0.1981 0.7213 0.9112 1.0
H H3 4 0.3032 0.6885 0.7967 1.0
C C4 4 0.0196 0.7105 0.9523 1.0
C C5 4 0.0356 0.1738 0.9145 1.0
C C6 4 0.0450 0.6490 0.6787 1.0
C C7 4 0.2456 0.7085 0.7270 1.0
C C8 4 0.2978 0.6793 0.0927 1.0
Se Se9 4 0.3282 0.0238 0.3886 1.0
C C10 4 0.3721 0.7068 0.1858 1.0
Se Se11 4 0.4063 0.0066 0.9201 1.0
S S12 4 0.1034 0.0428 0.7635 1.0
S S13 4 0.3716 0.1218 0.2665 1.0
N N14 4 0.0939 0.7398 0.0465 1.0
N N15 4 0.2209 0.1201 0.9630 1.0
N N16 4 0.4099 0.6015 0.0496 1.0
]
|
[0.286,0.405,0.156,0.475,0.238,0.587,0.398,0.383,0.428,0.473,0.258,0.348,0.479,0.315,0.539,0.436,0.446,0.601,0.313,0.431,1.0,0.609,0.39,0.355,0.346,0.312,0.299,0.293,0.286,0.275,0.273,0.269,0.24,0.239,0.237,0.234,0.224,0.201,0.196,0.189]
|
COD
|
2227463
|
C16H12CdCl2N4O2
|
data_[Cd4H48C64N16Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [28.8390]
_cell_length_b [3.7309]
_cell_length_c [17.8460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH12C16N4(ClO)2]
_chemical_formula_sum '[Cd4 H48 C64 N16 Cl8 O8]'
_cell_volume [1605.6094]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.4172 0.2500 1.0
H H1 8 0.0428 0.3983 0.1151 1.0
H H2 8 0.0718 0.4331 0.5243 1.0
H H3 8 0.1180 0.4045 0.4102 1.0
H H4 8 0.1587 0.1819 0.5831 1.0
H H5 8 0.2060 0.3910 0.9700 1.0
H H6 8 0.2179 0.1094 0.7359 1.0
C C7 8 0.0780 0.4957 0.1400 1.0
C C8 8 0.0953 0.4024 0.5859 1.0
C C9 8 0.1130 0.4627 0.7328 1.0
C C10 8 0.1297 0.4725 0.3729 1.0
C C11 8 0.1477 0.2527 0.6212 1.0
C C12 8 0.1661 0.3198 0.7686 1.0
C C13 8 0.1830 0.2102 0.7120 1.0
C C14 8 0.2034 0.2854 0.8647 1.0
N N15 8 0.0945 0.4438 0.2882 1.0
N N16 8 0.1822 0.4069 0.9126 1.0
Cl Cl17 8 0.0311 0.0742 0.8695 1.0
O O18 8 0.2493 0.3403 0.0967 1.0
]
|
[0.132,0.401,0.542,0.884,0.578,0.949,0.271,0.393,0.876,0.498,0.853,0.838,0.315,0.282,0.348,0.971,0.555,0.589,0.76,0.555,1.0,0.775,0.737,0.687,0.643,0.594,0.547,0.455,0.404,0.4,0.385,0.362,0.351,0.33,0.325,0.323,0.316,0.294,0.255,0.248]
|
COD
|
1560879
|
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 [12.9440]
_cell_length_b [8.7160]
_cell_length_c [8.9160]
_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 [1005.9023]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2773 0.1902 1.0
P P1 8 0.1652 0.2362 0.5489 1.0
P P2 4 0.0000 0.3148 0.7547 1.0
P P3 4 0.1721 0.0000 0.0000 1.0
P P4 4 0.2022 0.5000 0.0000 1.0
O O5 8 0.0941 0.2145 0.6879 1.0
O O6 8 0.1128 0.2270 0.4045 1.0
O O7 8 0.1172 0.0822 0.1199 1.0
O O8 8 0.1488 0.4145 0.1170 1.0
O O9 8 0.2185 0.3903 0.5860 1.0
O O10 8 0.2473 0.1133 0.5830 1.0
O O11 4 0.0000 0.2927 0.9182 1.0
O O12 4 0.0000 0.4692 0.6870 1.0
]
|
[0.273,0.318,0.417,0.677,0.478,0.221,0.583,0.712,0.873,0.754,0.715,1.0,0.676,0.891,0.346,0.746,0.22,0.487,0.34,0.269,1.0,0.839,0.65,0.594,0.587,0.548,0.515,0.515,0.484,0.446,0.443,0.401,0.4,0.399,0.375,0.361,0.324,0.307,0.301,0.281]
|
COD
|
2211978
|
C10H10O2
|
data_[H40C40O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4114]
_cell_length_b [10.6122]
_cell_length_c [10.9137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5O]
_chemical_formula_sum '[H40 C40 O8]'
_cell_volume [833.9831]
_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 0.0114 0.5381 0.2053 1.0
H H1 4 0.0332 0.2375 0.3529 1.0
H H2 4 0.1174 0.6047 0.4651 1.0
H H3 4 0.1662 0.7003 0.8820 1.0
H H4 4 0.1788 0.0386 0.2535 1.0
H H5 4 0.2253 0.2371 0.3144 1.0
H H6 4 0.2702 0.5055 0.5237 1.0
H H7 4 0.3061 0.6026 0.4238 1.0
H H8 4 0.4307 0.0610 0.7214 1.0
H H9 4 0.4505 0.6551 0.2435 1.0
C C10 4 0.1201 0.0567 0.3221 1.0
C C11 4 0.1511 0.1940 0.3637 1.0
C C12 4 0.2084 0.5189 0.9375 1.0
C C13 4 0.2183 0.6481 0.9496 1.0
C C14 4 0.2486 0.5903 0.4930 1.0
C C15 4 0.2520 0.1905 0.5017 1.0
C C16 4 0.2849 0.0593 0.5381 1.0
C C17 4 0.3085 0.6980 0.0657 1.0
C C18 4 0.3777 0.0086 0.6542 1.0
C C19 4 0.3889 0.6198 0.1670 1.0
O O20 4 0.2949 0.2174 0.0690 1.0
O O21 4 0.3258 0.6763 0.5916 1.0
]
|
[0.275,0.186,0.549,0.604,0.284,0.131,0.494,0.577,0.473,0.295,0.882,0.256,0.29,0.208,0.4,0.312,0.368,0.482,0.387,0.237,1.0,0.549,0.406,0.376,0.32,0.224,0.11,0.101,0.1,0.095,0.089,0.084,0.081,0.072,0.067,0.065,0.062,0.06,0.059,0.056]
|
COD
|
2017047
|
C7H5Br2NO
|
data_[H20C28Br8N4O4]
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_12_12_1]
_cell_length_a [4.2946]
_cell_length_b [13.8755]
_cell_length_c [14.2541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H5C7Br2NO]
_chemical_formula_sum '[H20 C28 Br8 N4 O4]'
_cell_volume [849.3979]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0212 0.5652 0.0914 1.0
H H1 4 0.1267 0.4783 0.3110 1.0
H H2 4 0.1965 0.3678 0.8476 1.0
H H3 4 0.2037 0.1516 0.2966 1.0
H H4 4 0.2162 0.6957 0.4981 1.0
C C5 4 0.0337 0.0815 0.9535 1.0
C C6 4 0.0810 0.9522 0.0632 1.0
C C7 4 0.0860 0.5049 0.3711 1.0
C C8 4 0.1371 0.6340 0.4820 1.0
C C9 4 0.1446 0.9905 0.9740 1.0
C C10 4 0.1710 0.8829 0.8401 1.0
C C11 4 0.1925 0.5957 0.3930 1.0
Br Br12 4 0.1098 0.1353 0.8330 1.0
Br Br13 4 0.2210 0.8265 0.0938 1.0
N N14 4 0.1836 0.0652 0.4064 1.0
O O15 4 0.1119 0.3770 0.6682 1.0
]
|
[0.285,0.352,0.277,0.25,0.25,0.613,0.356,0.741,0.385,0.315,0.445,0.511,0.445,0.432,0.511,0.597,0.287,0.597,0.62,0.319,1.0,0.95,0.843,0.63,0.604,0.517,0.503,0.487,0.481,0.47,0.392,0.389,0.389,0.387,0.382,0.376,0.371,0.371,0.37,0.368]
|
COD
|
2228843
|
C6H6BrN5
|
data_[H12C12Br2N10]
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]
_cell_length_a [4.8688]
_cell_length_b [7.6850]
_cell_length_c [11.1740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H6C6BrN5]
_chemical_formula_sum '[H12 C12 Br2 N10]'
_cell_volume [417.7339]
_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 0.0123 0.6938 0.9230 1.0
H H1 2 0.1263 0.4251 0.8494 1.0
H H2 2 0.2233 0.1657 0.7524 1.0
H H3 2 0.3214 0.3433 0.1703 1.0
H H4 2 0.4487 0.9897 0.4147 1.0
H H5 2 0.4496 0.7575 0.6651 1.0
C C6 2 0.0119 0.9908 0.1887 1.0
C C7 2 0.0802 0.1502 0.1450 1.0
C C8 2 0.0951 0.7572 0.3409 1.0
C C9 2 0.1509 0.9280 0.2904 1.0
C C10 2 0.3543 0.0292 0.3459 1.0
C C11 2 0.4146 0.1883 0.2983 1.0
Br Br12 2 0.4522 0.6106 0.0878 1.0
N N13 2 0.0851 0.0009 0.6315 1.0
N N14 2 0.1026 0.1460 0.6956 1.0
N N15 2 0.1222 0.5253 0.4454 1.0
N N16 2 0.2383 0.6826 0.4292 1.0
N N17 2 0.2793 0.2439 0.1997 1.0
]
|
[0.294,0.294,0.224,0.257,0.257,0.295,0.295,0.424,0.501,0.501,0.367,0.367,0.526,0.526,0.304,0.304,0.54,0.354,0.437,0.343,1.0,0.983,0.621,0.5,0.458,0.379,0.375,0.22,0.216,0.214,0.213,0.209,0.191,0.182,0.164,0.163,0.161,0.159,0.156,0.154]
|
COD
|
2202132
|
C4H8AlBr3O
|
data_[Al2H16C8Br6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3475]
_cell_length_b [10.7790]
_cell_length_c [7.4326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AlH8C4Br3O]
_chemical_formula_sum '[Al2 H16 C8 Br6 O2]'
_cell_volume [486.3909]
_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
[
Al Al0 2 0.4221 0.7500 0.6139 1.0
H H1 4 0.0539 0.1372 0.0069 0.5
H H2 4 0.0629 0.5774 0.3425 1.0
H H3 4 0.1091 0.1275 0.9870 0.5
H H4 4 0.1268 0.6783 0.0028 0.5
H H5 4 0.1881 0.1897 0.8691 0.5
H H6 4 0.2468 0.5949 0.2336 1.0
C C7 4 0.0200 0.6790 0.0770 0.5
C C8 4 0.0430 0.1880 0.8940 0.5
C C9 4 0.1280 0.6368 0.2721 1.0
Br Br10 4 0.3688 0.5747 0.7627 1.0
Br Br11 2 0.2463 0.2500 0.4424 1.0
O O12 2 0.2118 0.7500 0.3864 1.0
]
|
[0.34,0.245,0.499,0.26,0.564,0.901,0.334,0.509,0.321,0.577,0.707,0.506,0.504,0.431,0.293,0.533,0.707,0.632,0.416,0.736,1.0,0.407,0.347,0.297,0.294,0.287,0.282,0.281,0.271,0.266,0.227,0.226,0.216,0.212,0.209,0.198,0.195,0.192,0.185,0.181]
|
COD
|
2013914
|
Cl5CrH2ORb2
|
data_[Rb8Cr4H8Cl20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.7558]
_cell_length_b [9.7484]
_cell_length_c [7.1074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2CrH2Cl5O]
_chemical_formula_sum '[Rb8 Cr4 H8 Cl20 O4]'
_cell_volume [953.0813]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1448 0.5005 0.1544 1.0
Cr Cr1 4 0.1105 0.2500 0.6891 1.0
H H2 8 0.0250 0.6860 0.5310 1.0
Cl Cl3 8 0.1039 0.0086 0.6806 1.0
Cl Cl4 4 0.0063 0.2500 0.9528 1.0
Cl Cl5 4 0.2164 0.2500 0.4325 1.0
Cl Cl6 4 0.2432 0.2500 0.8916 1.0
O O7 4 0.0063 0.7500 0.4867 1.0
]
|
[0.409,0.611,0.871,0.747,0.447,0.285,0.591,0.888,0.88,0.32,0.619,0.571,0.248,0.739,0.527,0.576,0.721,0.665,0.739,0.199,1.0,0.542,0.388,0.303,0.302,0.294,0.262,0.216,0.201,0.198,0.182,0.18,0.176,0.16,0.142,0.133,0.124,0.122,0.12,0.118]
|
COD
|
2200673
|
C18H14Cl2CoN2
|
data_[Co2H28C36N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.7864]
_cell_length_b [7.0874]
_cell_length_c [16.4918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CoH14C18(NCl)2]
_chemical_formula_sum '[Co2 H28 C36 N4 Cl4]'
_cell_volume [803.5830]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.3080 0.7500 1.0
H H1 4 0.0726 0.1603 0.9185 1.0
H H2 4 0.1576 0.0634 0.0648 1.0
H H3 4 0.1689 0.3107 0.2936 1.0
H H4 4 0.3222 0.2636 0.1890 1.0
H H5 4 0.3386 0.1046 0.4126 1.0
H H6 4 0.4034 0.4382 0.6673 1.0
H H7 4 0.4156 0.1925 0.5605 1.0
C C8 4 0.1397 0.2417 0.9677 1.0
C C9 4 0.1896 0.4247 0.9521 1.0
C C10 4 0.1899 0.1845 0.0549 1.0
C C11 4 0.1989 0.3484 0.3528 1.0
C C12 4 0.2896 0.3051 0.1300 1.0
C C13 4 0.2920 0.4540 0.5275 1.0
C C14 4 0.3019 0.2222 0.4243 1.0
C C15 4 0.3388 0.4821 0.1172 1.0
C C16 4 0.3479 0.2746 0.5117 1.0
N N17 4 0.1408 0.4813 0.8634 1.0
Cl Cl18 4 0.2447 0.1342 0.7539 1.0
]
|
[0.307,0.311,0.239,0.279,0.364,0.593,0.315,0.315,0.556,0.591,0.517,0.71,0.433,0.271,0.724,0.557,0.643,0.411,0.154,0.386,1.0,0.78,0.734,0.7,0.658,0.566,0.469,0.435,0.435,0.43,0.416,0.398,0.384,0.381,0.37,0.37,0.354,0.34,0.338,0.323]
|
COD
|
2239620
|
C6H16N4O6
|
data_[H32C12N8O12]
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 [7.0357]
_cell_length_b [10.0277]
_cell_length_c [8.3112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C3N2O3]
_chemical_formula_sum '[H32 C12 N8 O12]'
_cell_volume [526.3564]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0282 0.0397 0.7956 1.0
H H1 4 0.0683 0.6671 0.7001 1.0
H H2 4 0.0915 0.1730 0.1057 1.0
H H3 4 0.2778 0.5736 0.5869 1.0
H H4 4 0.2854 0.2379 0.4611 1.0
H H5 4 0.3146 0.5007 0.7653 1.0
H H6 4 0.3930 0.1230 0.9743 1.0
H H7 4 0.4381 0.2036 0.1490 1.0
C C8 4 0.1469 0.1140 0.0423 1.0
C C9 4 0.2115 0.5175 0.6427 1.0
C C10 4 0.3329 0.1819 0.0306 1.0
N N11 4 0.0250 0.5887 0.6430 1.0
N N12 4 0.2035 0.5910 0.1272 1.0
O O13 4 0.1271 0.6376 0.2285 1.0
O O14 4 0.2371 0.0306 0.6304 1.0
O O15 4 0.2438 0.6675 0.0291 1.0
]
|
[0.309,0.368,0.373,0.264,0.316,0.64,0.483,0.542,0.398,0.479,0.251,0.372,0.387,0.442,0.575,0.552,0.513,0.943,0.773,0.385,1.0,0.567,0.558,0.488,0.389,0.377,0.336,0.318,0.309,0.281,0.28,0.279,0.275,0.244,0.236,0.232,0.228,0.227,0.225,0.224]
|
COD
|
2022252
|
C5H10N10O6
|
data_[H40C20N40O24]
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 [Pbcn]
_cell_length_a [7.7416]
_cell_length_b [8.9487]
_cell_length_c [17.1680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H10C5(N5O3)2]
_chemical_formula_sum '[H40 C20 N40 O24]'
_cell_volume [1189.3519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0090 0.0225 0.6364 1.0
H H1 8 0.0190 0.4381 0.3474 1.0
H H2 8 0.0640 0.3051 0.7119 1.0
H H3 8 0.1270 0.3794 0.9467 1.0
H H4 8 0.1700 0.1360 0.4566 1.0
C C5 8 0.1329 0.1520 0.7929 1.0
C C6 8 0.2449 0.0011 0.8794 1.0
C C7 4 0.0000 0.2407 0.7500 1.0
N N8 8 0.0940 0.0502 0.8499 1.0
N N9 8 0.1325 0.4277 0.3397 1.0
N N10 8 0.2025 0.3316 0.2845 1.0
N N11 8 0.2340 0.4026 0.9358 1.0
N N12 8 0.2469 0.3723 0.5783 1.0
O O13 8 0.1097 0.1666 0.0554 1.0
O O14 8 0.1158 0.3076 0.5545 1.0
O O15 8 0.2333 0.4772 0.6267 1.0
]
|
[0.281,0.255,0.32,0.263,0.365,0.453,0.23,0.382,0.261,0.527,0.632,0.414,0.663,0.339,0.309,0.521,0.345,0.592,0.482,0.464,1.0,0.771,0.731,0.564,0.532,0.249,0.217,0.207,0.204,0.198,0.185,0.167,0.165,0.155,0.144,0.142,0.13,0.118,0.114,0.109]
|
COD
|
2203265
|
C6H10O3S2
|
data_[H20C12S4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [5.5919]
_cell_length_b [9.2507]
_cell_length_c [7.9146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H10C6S2O3]
_chemical_formula_sum '[H20 C12 S4 O6]'
_cell_volume [409.4143]
_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 0.0545 0.1396 0.6168 1.0
H H1 4 0.1747 0.0635 0.9225 1.0
H H2 4 0.2148 0.6943 0.4843 1.0
H H3 4 0.2174 0.5363 0.4020 1.0
H H4 4 0.2249 0.9271 0.0419 1.0
C C5 4 0.0848 0.0504 0.3833 1.0
C C6 4 0.1317 0.0177 0.0314 1.0
C C7 4 0.1853 0.1102 0.5419 1.0
S S8 4 0.2090 0.1357 0.1992 1.0
O O9 4 0.0349 0.6345 0.7621 0.5
O O10 4 0.0815 0.2711 0.1773 1.0
]
|
[0.307,0.241,0.241,0.547,0.321,0.41,0.378,0.33,0.305,0.305,0.216,0.502,0.449,0.449,0.633,0.558,0.206,0.213,0.376,0.376,1.0,0.367,0.358,0.291,0.278,0.252,0.236,0.211,0.195,0.189,0.177,0.169,0.155,0.147,0.137,0.132,0.122,0.109,0.109,0.107]
|
COD
|
4105969
|
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 [15.6347]
_cell_length_b [15.6347]
_cell_length_c [3.4880]
_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 [852.6035]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0955 0.6683 0.2304 1.0
H H1 8 0.1532 0.7244 0.6637 1.0
H H2 4 0.0985 0.5985 0.9071 1.0
Se Se3 8 0.0075 0.2338 0.5291 1.0
Se Se4 8 0.0509 0.0990 0.7629 1.0
C C5 8 0.1161 0.2748 0.6651 1.0
C C6 8 0.1733 0.2155 0.8469 1.0
C C7 4 0.1333 0.6333 0.0708 1.0
C C8 4 0.1431 0.3569 0.5863 1.0
C C9 4 0.1900 0.6900 0.8259 1.0
Br Br10 4 0.0647 0.4353 0.3693 1.0
N N11 8 0.1355 0.8435 0.0852 1.0
N N12 4 0.2465 0.7465 0.0444 1.0
]
|
[0.602,0.063,0.59,0.582,0.953,0.298,0.291,0.95,0.586,0.598,0.928,0.586,0.938,0.925,0.935,0.925,0.291,-100,-100,-100,1.0,0.679,0.28,0.203,0.201,0.17,0.157,0.149,0.092,0.06,0.055,0.054,0.053,0.038,0.023,0.013,0.006,-100,-100,-100]
|
COD
|
2213746
|
C10H12Br4N2Pb
|
data_[H48Pb4C40Br16N8]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4180]
_cell_length_b [28.1410]
_cell_length_c [6.0290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H12PbC10(Br2N)2]
_chemical_formula_sum '[H48 Pb4 C40 Br16 N8]'
_cell_volume [1563.9389]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0215 0.5551 0.7183 1.0
H H1 8 0.0751 0.1929 0.8717 1.0
H H2 8 0.1238 0.4545 0.9539 1.0
H H3 8 0.1402 0.2638 0.7171 1.0
H H4 8 0.1439 0.3490 0.7571 1.0
H H5 8 0.1808 0.4254 0.7684 1.0
Pb Pb6 4 0.0000 0.0783 0.5000 1.0
C C7 8 0.0442 0.2218 0.9200 1.0
C C8 8 0.0467 0.3048 0.9240 1.0
C C9 8 0.0473 0.3874 0.9220 1.0
C C10 8 0.0873 0.2637 0.8310 1.0
C C11 8 0.0978 0.4320 0.8330 1.0
Br Br12 8 0.2367 0.1536 0.5497 1.0
Br Br13 4 0.0000 0.0869 0.0000 1.0
Br Br14 4 0.2267 0.0000 0.5868 1.0
N N15 8 0.0878 0.3484 0.8531 1.0
]
|
[0.699,0.694,0.24,0.785,0.853,0.717,0.704,0.921,0.952,0.887,0.707,0.344,0.866,0.709,0.704,0.989,0.717,0.541,0.825,0.513,1.0,0.807,0.746,0.676,0.589,0.58,0.573,0.517,0.458,0.446,0.429,0.423,0.385,0.359,0.358,0.355,0.326,0.288,0.254,0.253]
|
COD
|
2017419
|
C4H7N3O5S
|
data_[H28C16S4N12O20]
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 [Cc]
_cell_length_a [14.6760]
_cell_length_b [7.4350]
_cell_length_c [7.5740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H7C4SN3O5]
_chemical_formula_sum '[H28 C16 S4 N12 O20]'
_cell_volume [767.3961]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0008 0.2110 0.1420 1.0
H H1 4 0.1471 0.3280 0.5460 1.0
H H2 4 0.1635 0.1294 0.5570 1.0
H H3 4 0.2580 0.4900 0.2790 1.0
H H4 4 0.2963 0.0220 0.3154 1.0
H H5 4 0.4332 0.0300 0.0833 1.0
H H6 4 0.4700 0.3170 0.1880 1.0
C C7 4 0.2586 0.2467 0.7622 1.0
C C8 4 0.3147 0.0972 0.8596 1.0
C C9 4 0.3695 0.4457 0.9955 1.0
C C10 4 0.3947 0.1288 0.0165 1.0
S S11 4 0.1071 0.2640 0.0469 1.0
N N12 4 0.1800 0.2348 0.6049 1.0
N N13 4 0.2881 0.4128 0.8357 1.0
N N14 4 0.4222 0.2996 0.0824 1.0
O O15 4 0.0606 0.2440 0.2000 1.0
O O16 4 0.0686 0.4271 0.9395 1.0
O O17 4 0.0806 0.1033 0.9276 1.0
O O18 4 0.2120 0.2757 0.1586 1.0
O O19 4 0.3903 0.3982 0.5522 1.0
]
|
[0.544,0.425,0.443,0.481,0.321,0.329,0.249,0.29,0.626,0.29,0.281,0.626,0.303,0.626,0.377,0.871,0.454,0.913,0.961,0.878,1.0,0.246,0.234,0.227,0.221,0.212,0.205,0.184,0.175,0.172,0.162,0.155,0.146,0.145,0.143,0.143,0.141,0.131,0.129,0.121]
|
COD
|
2233707
|
C5H5BrN2
|
data_[H20C20Br4N8]
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 [12.2179]
_cell_length_b [4.0007]
_cell_length_c [12.8451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5BrN2]
_chemical_formula_sum '[H20 C20 Br4 N8]'
_cell_volume [591.0069]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0770 0.6550 0.5850 1.0
H H1 4 0.0850 0.2024 0.2785 1.0
H H2 4 0.1800 0.7100 0.1380 1.0
H H3 4 0.2710 0.2168 0.7742 1.0
H H4 4 0.4066 0.5713 0.4237 1.0
C C5 4 0.1398 0.1833 0.8385 1.0
C C6 4 0.1818 0.5765 0.5074 1.0
C C7 4 0.2501 0.1374 0.8347 1.0
C C8 4 0.2952 0.6332 0.5088 1.0
C C9 4 0.3298 0.5296 0.4229 1.0
Br Br10 4 0.4044 0.6562 0.1340 1.0
N N11 4 0.1044 0.0781 0.9207 1.0
N N12 4 0.1453 0.6641 0.5923 1.0
]
|
[0.208,0.532,0.428,0.328,0.806,0.806,0.283,0.511,0.523,0.611,0.532,0.79,0.891,0.974,0.821,0.73,0.328,0.324,0.974,0.563,1.0,0.892,0.651,0.637,0.63,0.568,0.525,0.523,0.403,0.373,0.373,0.371,0.362,0.352,0.334,0.32,0.309,0.308,0.287,0.285]
|
COD
|
2238327
|
CaH12O12P6Sn
|
data_[Ca3Sn3P18H36O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
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 [R-3]
_cell_length_a [11.8619]
_cell_length_b [11.8619]
_cell_length_c [9.8668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaSnP6(HO)12]
_chemical_formula_sum '[Ca3 Sn3 P18 H36 O36]'
_cell_volume [1202.3073]
_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
[
Ca Ca0 3 0.0000 0.0000 0.5000 1.0
Sn Sn1 3 0.0000 0.0000 0.0000 1.0
P P2 18 0.0267 0.8121 0.2210 1.0
H H3 18 0.0110 0.3740 0.4545 1.0
H H4 18 0.0547 0.5155 0.8324 1.0
O O5 18 0.0272 0.8566 0.3608 1.0
O O6 18 0.0518 0.1599 0.8845 1.0
]
|
[0.52,0.698,0.702,0.439,0.447,0.946,0.274,0.9,0.922,0.549,0.542,0.775,0.917,0.664,0.472,0.992,0.744,0.677,0.542,0.805,1.0,0.978,0.946,0.915,0.84,0.829,0.813,0.673,0.665,0.657,0.581,0.575,0.572,0.571,0.471,0.412,0.359,0.31,0.288,0.286]
|
COD
|
2203452
|
C20H18O2
|
data_[H36C40O4]
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 [17.5650]
_cell_length_b [5.6820]
_cell_length_c [7.8040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C10O]
_chemical_formula_sum '[H36 C40 O4]'
_cell_volume [771.9914]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0476 0.1940 0.3390 1.0
H H1 4 0.0825 0.6920 0.1160 1.0
H H2 4 0.1543 0.1530 0.7340 1.0
H H3 4 0.1856 0.1870 0.4070 1.0
H H4 4 0.2388 0.7330 0.2010 1.0
H H5 4 0.3187 0.1360 0.4590 1.0
H H6 4 0.3632 0.6570 0.6750 1.0
H H7 4 0.4444 0.2370 0.4300 1.0
H H8 4 0.4687 0.5940 0.2890 1.0
C C9 4 0.0289 0.1783 0.9058 1.0
C C10 4 0.0475 0.6786 0.5669 1.0
C C11 4 0.0767 0.5013 0.4737 1.0
C C12 4 0.1852 0.1499 0.8512 1.0
C C13 4 0.2659 0.0770 0.8347 1.0
C C14 4 0.2810 0.6309 0.2523 1.0
C C15 4 0.3272 0.2176 0.9004 1.0
C C16 4 0.3555 0.6941 0.2351 1.0
C C17 4 0.4016 0.1543 0.8829 1.0
C C18 4 0.4156 0.5513 0.3006 1.0
O O19 4 0.1532 0.5212 0.4546 1.0
]
|
[0.207,0.227,0.146,0.181,0.368,0.533,0.598,0.396,0.396,0.988,0.326,0.449,0.251,0.636,0.326,0.741,0.419,0.285,0.227,0.321,1.0,0.442,0.357,0.286,0.125,0.1,0.092,0.068,0.067,0.064,0.061,0.058,0.057,0.05,0.048,0.046,0.044,0.042,0.042,0.04]
|
COD
|
2016446
|
C7H8INO2
|
data_[H64C56I8N8O16]
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 [Pccn]
_cell_length_a [11.1815]
_cell_length_b [23.1582]
_cell_length_c [6.9066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H8C7INO2]
_chemical_formula_sum '[H64 C56 I8 N8 O16]'
_cell_volume [1788.4186]
_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 0.0252 0.5435 0.7694 1.0
H H1 8 0.0750 0.5851 0.2841 1.0
H H2 8 0.1010 0.6730 0.9260 1.0
H H3 8 0.1132 0.2021 0.6639 1.0
H H4 8 0.1150 0.6690 0.7250 1.0
H H5 8 0.1370 0.6190 0.8160 1.0
H H6 8 0.1691 0.0658 0.2315 1.0
H H7 8 0.1956 0.1638 0.1820 1.0
C C8 8 0.0278 0.1259 0.6943 1.0
C C9 8 0.0414 0.0674 0.7217 1.0
C C10 8 0.1244 0.1626 0.6809 1.0
C C11 8 0.1555 0.0449 0.7357 1.0
C C12 8 0.1727 0.5182 0.2669 1.0
C C13 8 0.2382 0.1397 0.6930 1.0
C C14 8 0.2459 0.0810 0.2216 1.0
I I15 8 0.0920 0.6906 0.3169 1.0
N N16 8 0.0934 0.6497 0.8178 1.0
O O17 8 0.0714 0.5463 0.2787 1.0
O O18 8 0.2314 0.5413 0.7827 1.0
]
|
[0.085,0.122,0.444,0.743,0.54,0.933,0.191,0.565,0.543,0.995,0.443,0.387,0.799,0.647,0.749,0.303,0.659,0.49,0.48,0.453,1.0,0.35,0.347,0.292,0.213,0.206,0.181,0.162,0.153,0.146,0.143,0.138,0.134,0.13,0.13,0.125,0.114,0.11,0.109,0.106]
|
COD
|
2104030
|
NaO6Si2Ti
|
data_[Na4Ti4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7000]
_cell_length_b [8.8833]
_cell_length_c [5.3059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaTi(SiO3)2]
_chemical_formula_sum '[Na4 Ti4 Si8 O24]'
_cell_volume [437.8005]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3018 0.2500 1.0
Ti Ti1 4 0.0000 0.0982 0.7500 1.0
Si Si2 8 0.2080 0.4110 0.7594 1.0
O O3 8 0.1170 0.0792 0.1456 1.0
O O4 8 0.1392 0.2473 0.6966 1.0
O O5 8 0.1481 0.4921 0.9849 1.0
]
|
[0.798,0.637,0.948,0.757,0.446,0.829,0.802,0.916,0.343,0.977,0.589,0.451,0.707,0.578,0.866,0.947,0.79,0.651,0.977,0.877,1.0,0.876,0.807,0.768,0.749,0.624,0.519,0.516,0.491,0.455,0.402,0.373,0.358,0.355,0.355,0.313,0.306,0.291,0.289,0.242]
|
COD
|
2230515
|
CoH8K2O16P4
|
data_[K2Co1P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
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 [6.8737]
_cell_length_b [7.3565]
_cell_length_c [7.6141]
_cell_angle_alpha [80.7400]
_cell_angle_beta [72.3970]
_cell_angle_gamma [83.4840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2CoP4(HO2)8]
_chemical_formula_sum '[K2 Co1 P4 H8 O16]'
_cell_volume [361.3457]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.1071 0.7343 0.2969 1.0
Co Co1 1 0.5000 0.5000 0.5000 1.0
P P2 2 0.2485 0.8104 0.7593 1.0
P P3 2 0.3249 0.2715 0.2462 1.0
H H4 2 0.0110 0.2520 0.0830 1.0
H H5 2 0.2520 0.0450 0.4370 1.0
H H6 2 0.3940 0.2100 0.7200 1.0
H H7 2 0.3980 0.3080 0.8240 1.0
O O8 2 0.0691 0.7857 0.9399 1.0
O O9 2 0.2372 0.0812 0.3353 1.0
O O10 2 0.2401 0.3486 0.0882 1.0
O O11 2 0.2533 0.0072 0.6690 1.0
O O12 2 0.2565 0.6733 0.6319 1.0
O O13 2 0.2951 0.3930 0.3932 1.0
O O14 2 0.4351 0.7691 0.8482 1.0
O O15 2 0.4504 0.2936 0.7298 1.0
]
|
[0.395,0.342,0.308,0.479,0.728,0.417,0.395,0.363,0.273,0.29,0.501,0.641,0.206,0.273,0.275,0.643,0.629,0.602,0.856,0.346,1.0,0.8,0.784,0.698,0.61,0.601,0.578,0.574,0.567,0.537,0.528,0.514,0.501,0.492,0.437,0.432,0.403,0.401,0.39,0.376]
|
COD
|
2228026
|
C18H54Ho2O36
|
data_[Ho6H18C54O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.1407]
_cell_length_b [14.1407]
_cell_length_c [18.0629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [HoH3(CO2)9]
_chemical_formula_sum '[Ho6 H18 C54 O108]'
_cell_volume [3127.9509]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 6 0.0000 0.0000 0.2457 1.0
H H1 18 0.0080 0.7230 0.4088 1.0
C C2 18 0.0294 0.5960 0.0461 1.0
C C3 18 0.0760 0.8508 0.3369 1.0
C C4 18 0.0778 0.4914 0.9545 1.0
O O5 18 0.0026 0.1274 0.8420 1.0
O O6 18 0.0041 0.8802 0.3358 1.0
O O7 18 0.0068 0.1774 0.2498 1.0
O O8 18 0.0402 0.5277 0.5969 1.0
O O9 18 0.0598 0.8716 0.5419 1.0
O O10 18 0.0661 0.4850 0.7447 1.0
]
|
[0.285,0.496,0.943,0.768,0.436,0.637,0.935,0.765,0.843,0.603,0.603,0.645,0.965,0.731,0.733,0.66,0.537,0.542,0.94,0.753,1.0,0.917,0.758,0.711,0.71,0.709,0.693,0.675,0.617,0.601,0.591,0.568,0.561,0.556,0.549,0.542,0.537,0.517,0.515,0.462]
|
COD
|
2021474
|
C4H6N4O4
|
data_[H24C16N16O16]
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 [6.6562]
_cell_length_b [8.3692]
_cell_length_c [12.5687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H3C2(NO)2]
_chemical_formula_sum '[H24 C16 N16 O16]'
_cell_volume [700.1654]
_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 0.0270 0.8000 0.9050 1.0
H H1 4 0.1310 0.6920 0.8307 1.0
H H2 4 0.1420 0.1400 0.8380 1.0
H H3 4 0.1830 0.6950 0.9446 1.0
H H4 4 0.2310 0.5970 0.3650 1.0
H H5 4 0.2450 0.8290 0.8816 1.0
C C6 4 0.0444 0.2108 0.1283 1.0
C C7 4 0.0770 0.3775 0.1343 1.0
C C8 4 0.1606 0.6888 0.3637 1.0
C C9 4 0.2315 0.5278 0.6356 1.0
N N10 4 0.0978 0.9516 0.3541 1.0
N N11 4 0.1505 0.7537 0.8915 1.0
N N12 4 0.1881 0.0870 0.1112 1.0
N N13 4 0.2383 0.8339 0.3526 1.0
O O14 4 0.1073 0.5617 0.7072 1.0
O O15 4 0.1274 0.9489 0.1057 1.0
O O16 4 0.1343 0.8752 0.6019 1.0
O O17 4 0.2104 0.4206 0.5681 1.0
]
|
[0.321,0.321,0.264,0.297,0.431,0.425,0.321,0.335,0.652,0.246,0.246,0.33,0.33,0.337,0.216,0.141,0.35,0.578,0.476,0.476,1.0,0.995,0.869,0.568,0.42,0.413,0.389,0.382,0.38,0.355,0.355,0.343,0.342,0.313,0.291,0.29,0.274,0.26,0.246,0.246]
|
COD
|
1529319
|
Fe2Ge4LiNaO12
|
data_[Na2Li2Fe4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0333]
_cell_length_b [8.8136]
_cell_length_c [5.5296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaLiFe2(GeO3)4]
_chemical_formula_sum '[Na2 Li2 Fe4 Ge8 O24]'
_cell_volume [462.5613]
_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 4 0.0000 0.2921 0.2500 0.5
Na Na1 4 0.0000 0.2921 0.2500 0.5
Fe Fe2 4 0.0000 0.0937 0.7500 1.0
Ge Ge3 8 0.2122 0.4080 0.7619 1.0
O O4 8 0.1009 0.0913 0.1627 1.0
O O5 8 0.1402 0.2265 0.6919 1.0
O O6 8 0.1574 0.4975 0.9670 1.0
]
|
[0.591,0.425,0.307,0.568,0.788,0.56,0.903,0.745,0.692,0.869,0.916,0.642,0.633,0.333,0.832,0.795,0.656,0.937,0.572,0.329,1.0,0.76,0.75,0.657,0.645,0.471,0.435,0.429,0.429,0.403,0.365,0.332,0.325,0.281,0.277,0.272,0.253,0.247,0.237,0.203]
|
COD
|
2104054
|
Nd2S5Sn
|
data_[Nd4Sn2S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.7721]
_cell_length_b [11.2180]
_cell_length_c [3.9272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Nd2SnS5]
_chemical_formula_sum '[Nd4 Sn2 S10]'
_cell_volume [342.4024]
_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
[
Nd Nd0 4 0.0609 0.6699 0.5000 1.0
Sn Sn1 2 0.0000 0.0000 0.0000 1.0
S S2 4 0.1544 0.2005 0.0000 1.0
S S3 4 0.1838 0.9228 0.5000 1.0
S S4 2 0.0000 0.5000 0.0000 1.0
]
|
[0.811,0.464,0.513,0.354,0.587,0.527,0.836,0.499,0.538,0.722,0.546,0.853,0.917,0.269,0.473,0.583,0.859,0.59,0.909,0.645,1.0,0.985,0.842,0.746,0.726,0.695,0.671,0.584,0.55,0.546,0.483,0.474,0.47,0.389,0.371,0.371,0.354,0.351,0.323,0.319]
|
COD
|
2012773
|
C14H10CdO6
|
data_[Cd2H20C28O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [14.4230]
_cell_length_b [6.4530]
_cell_length_c [7.3070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CdH10(C7O3)2]
_chemical_formula_sum '[Cd2 H20 C28 O12]'
_cell_volume [665.6297]
_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
[
Cd Cd0 2 0.0000 0.3420 0.7500 1.0
H H1 4 0.0250 0.0810 0.3420 1.0
H H2 4 0.1906 0.0469 0.6356 1.0
H H3 4 0.3199 0.4530 0.9740 1.0
H H4 4 0.3370 0.1026 0.2538 1.0
H H5 4 0.4662 0.3954 0.5877 1.0
C C6 4 0.1457 0.4141 0.4729 1.0
C C7 4 0.2398 0.3144 0.5458 1.0
C C8 4 0.2457 0.1179 0.6278 1.0
C C9 4 0.3231 0.4173 0.5304 1.0
C C10 4 0.3334 0.0275 0.6979 1.0
C C11 4 0.4109 0.3267 0.5988 1.0
C C12 4 0.4158 0.1336 0.6837 1.0
O O13 4 0.0695 0.3173 0.4801 1.0
O O14 4 0.1448 0.4089 0.9021 1.0
O O15 2 0.0000 0.0036 0.2500 1.0
O O16 2 0.5000 0.0281 0.7500 1.0
]
|
[0.419,0.472,0.435,0.562,0.337,0.518,0.531,0.419,0.674,0.755,0.471,0.595,0.755,0.44,0.572,0.909,0.351,0.414,0.652,0.663,1.0,0.902,0.862,0.767,0.682,0.677,0.673,0.496,0.482,0.479,0.475,0.45,0.438,0.438,0.434,0.423,0.422,0.42,0.42,0.417]
|
COD
|
2312686
|
AlBa2O5Y
|
data_[Ba4Y2Al2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2333]
_cell_length_b [6.0254]
_cell_length_c [7.4294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2YAlO5]
_chemical_formula_sum '[Ba4 Y2 Al2 O10]'
_cell_volume [287.8658]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1665 0.2500 0.3649 1.0
Ba Ba1 2 0.3729 0.7500 0.1158 1.0
Y Y2 2 0.1066 0.2500 0.8578 1.0
Al Al3 2 0.3270 0.7500 0.6623 1.0
O O4 4 0.2278 0.5100 0.7244 1.0
O O5 2 0.0000 0.0000 0.0000 1.0
O O6 2 0.2504 0.7500 0.4007 1.0
O O7 2 0.4040 0.2500 0.1689 1.0
]
|
[0.308,0.636,0.364,0.582,0.45,0.634,0.397,0.45,0.764,0.842,0.903,0.682,0.634,0.618,0.938,0.683,0.804,0.804,0.363,0.938,1.0,0.8,0.737,0.55,0.467,0.462,0.407,0.353,0.353,0.322,0.301,0.294,0.261,0.256,0.247,0.242,0.21,0.208,0.201,0.188]
|
COD
|
2200048
|
GaI9P2
|
data_[Ga8P16I72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.7960]
_cell_length_b [18.1687]
_cell_length_c [20.1886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [GaP2I9]
_chemical_formula_sum '[Ga8 P16 I72]'
_cell_volume [3959.9795]
_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
[
Ga Ga0 8 0.1367 0.2186 0.1190 1.0
P P1 8 0.1664 0.0785 0.9213 1.0
P P2 8 0.1976 0.5051 0.8712 1.0
I I3 8 0.0035 0.7018 0.2823 1.0
I I4 8 0.0047 0.5721 0.8689 1.0
I I5 8 0.0110 0.2289 0.0135 1.0
I I6 8 0.0118 0.0011 0.0989 1.0
I I7 8 0.1542 0.1672 0.8320 1.0
I I8 8 0.1748 0.1003 0.4411 1.0
I I9 8 0.2062 0.6126 0.1073 1.0
I I10 8 0.2320 0.6656 0.6342 1.0
I I11 8 0.2462 0.0359 0.2611 1.0
]
|
[0.395,0.563,0.308,0.56,0.291,0.542,0.549,0.314,0.836,0.579,0.36,0.297,0.504,0.612,0.335,0.773,0.547,0.484,0.511,0.713,1.0,0.988,0.957,0.935,0.912,0.908,0.845,0.83,0.742,0.742,0.656,0.605,0.571,0.566,0.559,0.53,0.515,0.503,0.481,0.473]
|
COD
|
2013129
|
C4H8CaO10P2
|
data_[Ca2P4H16C8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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/c]
_cell_length_a [13.0210]
_cell_length_b [5.5160]
_cell_length_c [7.3580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CaP2H8(C2O5)2]
_chemical_formula_sum '[Ca2 P4 H16 C8 O20]'
_cell_volume [506.7168]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.5000 0.3728 0.2500 1.0
P P1 4 0.3437 0.1767 0.5641 1.0
H H2 4 0.0154 0.2180 0.5270 1.0
H H3 4 0.2118 0.4110 0.3881 1.0
H H4 4 0.2218 0.1840 0.2650 1.0
H H5 4 0.3395 0.2240 0.8480 1.0
C C6 4 0.1230 0.1352 0.4395 1.0
C C7 4 0.2176 0.2453 0.3909 1.0
O O8 4 0.0650 0.2951 0.4976 1.0
O O9 4 0.1040 0.0823 0.9270 1.0
O O10 4 0.3300 0.2977 0.7498 1.0
O O11 4 0.3630 0.0941 0.0858 1.0
O O12 4 0.4309 0.3179 0.5130 1.0
]
|
[0.486,0.582,0.395,0.775,0.395,0.28,0.771,0.492,0.158,0.644,0.74,0.71,0.534,0.755,0.253,0.931,0.483,0.253,0.239,0.641,1.0,0.703,0.699,0.648,0.635,0.579,0.48,0.422,0.402,0.364,0.361,0.356,0.349,0.344,0.319,0.316,0.306,0.303,0.255,0.252]
|
COD
|
2216617
|
C5H5ClN2
|
data_[H20C20N8Cl4]
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 [13.3520]
_cell_length_b [5.7576]
_cell_length_c [7.2660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5N2Cl]
_chemical_formula_sum '[H20 C20 N8 Cl4]'
_cell_volume [540.0779]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1058 0.6300 0.0140 1.0
H H1 4 0.2503 0.6330 0.6210 1.0
H H2 4 0.2870 0.1500 0.8540 1.0
H H3 4 0.4369 0.6020 0.6600 1.0
H H4 4 0.4960 0.7260 0.0800 1.0
C C5 4 0.1703 0.5806 0.0065 1.0
C C6 4 0.1817 0.1365 0.4285 1.0
C C7 4 0.2564 0.7195 0.0656 1.0
C C8 4 0.2779 0.2027 0.4098 1.0
C C9 4 0.3526 0.6409 0.0433 1.0
N N10 4 0.3628 0.0679 0.4652 1.0
N N11 4 0.4394 0.7262 0.5964 1.0
Cl Cl12 4 0.0766 0.1759 0.8605 1.0
]
|
[0.152,0.739,0.281,0.736,0.374,0.513,0.47,0.23,0.389,0.58,0.299,0.822,0.176,0.787,0.882,0.745,0.41,0.542,0.502,0.994,1.0,0.91,0.592,0.582,0.566,0.51,0.491,0.456,0.433,0.416,0.387,0.379,0.374,0.373,0.288,0.285,0.285,0.277,0.27,0.249]
|
COD
|
2216940
|
C8H5Cl4NO
|
data_[H20C32N4Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6977]
_cell_length_b [11.5090]
_cell_length_c [19.8880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8NCl4O]
_chemical_formula_sum '[H20 C32 N4 Cl16 O4]'
_cell_volume [1070.7847]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0800 0.6530 0.3650 1.0
H H1 4 0.0932 0.5238 0.2822 1.0
H H2 4 0.3203 0.0768 0.0370 1.0
H H3 4 0.3236 0.1687 0.3986 1.0
H H4 4 0.3256 0.5727 0.0337 1.0
C C5 4 0.2734 0.5542 0.2682 1.0
C C6 4 0.2907 0.1956 0.9619 1.0
C C7 4 0.2953 0.6888 0.9574 1.0
C C8 4 0.3915 0.1475 0.0232 1.0
C C9 4 0.3937 0.1999 0.4400 1.0
C C10 4 0.3981 0.6427 0.0194 1.0
C C11 4 0.3994 0.7062 0.4359 1.0
C C12 4 0.4478 0.6066 0.3301 1.0
N N13 4 0.2888 0.6573 0.3735 1.0
Cl Cl14 4 0.0330 0.1210 0.9108 1.0
Cl Cl15 4 0.0411 0.6148 0.9060 1.0
Cl Cl16 4 0.1977 0.6632 0.2086 1.0
Cl Cl17 4 0.4607 0.0586 0.7349 1.0
O O18 4 0.2942 0.0995 0.1640 1.0
]
|
[0.277,0.321,0.302,0.345,0.524,0.677,0.461,0.565,0.392,0.385,0.553,0.273,0.3,0.283,0.812,0.47,0.536,0.198,0.227,0.574,1.0,0.49,0.46,0.448,0.302,0.294,0.289,0.254,0.25,0.237,0.232,0.223,0.198,0.193,0.165,0.152,0.145,0.144,0.132,0.124]
|
COD
|
4519454
|
C12H14I2N2
|
data_[H28C24I4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1060]
_cell_length_b [8.1616]
_cell_length_c [14.2115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C6IN]
_chemical_formula_sum '[H28 C24 I4 N4]'
_cell_volume [704.3659]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1017 0.0281 0.6566 1.0
H H1 4 0.1740 0.1021 0.3797 1.0
H H2 4 0.2364 0.7173 0.3570 1.0
H H3 4 0.2463 0.6472 0.4626 1.0
H H4 4 0.3779 0.5566 0.3859 1.0
H H5 4 0.4122 0.1883 0.6959 1.0
H H6 4 0.4912 0.2477 0.9248 1.0
C C7 4 0.1012 0.0484 0.5137 1.0
C C8 4 0.1775 0.0749 0.6081 1.0
C C9 4 0.2214 0.1174 0.4449 1.0
C C10 4 0.3299 0.6632 0.4081 1.0
C C11 4 0.3629 0.1688 0.6312 1.0
C C12 4 0.4084 0.2077 0.4718 1.0
I I13 4 0.1696 0.5774 0.6761 1.0
N N14 4 0.4744 0.2330 0.5637 1.0
]
|
[0.225,0.305,0.242,0.309,0.339,0.497,0.252,0.363,0.476,0.457,0.208,0.528,0.421,0.465,0.424,0.279,0.601,0.392,0.236,0.372,1.0,0.84,0.775,0.701,0.655,0.614,0.546,0.526,0.512,0.5,0.495,0.482,0.475,0.446,0.436,0.433,0.43,0.427,0.42,0.411]
|
COD
|
3500126
|
C6H8N4O2
|
data_[H32C24N16O8]
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 [7.6650]
_cell_length_b [14.3240]
_cell_length_c [6.9490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3N2O]
_chemical_formula_sum '[H32 C24 N16 O8]'
_cell_volume [761.9265]
_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 0.0730 0.6740 0.0730 1.0
H H1 4 0.1090 0.1220 0.1070 1.0
H H2 4 0.1352 0.6431 0.6573 1.0
H H3 4 0.1830 0.5994 0.1130 1.0
H H4 4 0.1845 0.5355 0.6889 1.0
H H5 4 0.2195 0.5853 0.4884 1.0
H H6 4 0.3447 0.7436 0.1774 1.0
H H7 4 0.4966 0.0038 0.2608 1.0
C C8 4 0.1923 0.1775 0.1343 1.0
C C9 4 0.2188 0.5940 0.6282 1.0
C C10 4 0.3068 0.0888 0.6642 1.0
C C11 4 0.3979 0.6216 0.7049 1.0
C C12 4 0.4151 0.2477 0.7217 1.0
C C13 4 0.4770 0.0610 0.7347 1.0
N N14 4 0.1403 0.2359 0.6018 1.0
N N15 4 0.2882 0.1862 0.6638 1.0
N N16 4 0.3600 0.1643 0.2042 1.0
N N17 4 0.4278 0.7168 0.7137 1.0
O O18 4 0.1726 0.6566 0.1037 1.0
O O19 4 0.1828 0.0397 0.6097 1.0
]
|
[0.258,0.137,0.285,0.432,0.142,0.311,0.196,0.757,0.532,0.297,0.267,0.317,0.321,0.966,0.698,0.662,0.623,0.604,0.561,0.829,1.0,0.996,0.916,0.709,0.585,0.458,0.455,0.36,0.343,0.307,0.301,0.284,0.273,0.263,0.26,0.244,0.221,0.201,0.194,0.194]
|
COD
|
2210222
|
C8H24Cl2RuS4
|
data_[H96Ru4C32S16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4312]
_cell_length_b [14.1135]
_cell_length_c [14.7463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H24RuC8(S2Cl)2]
_chemical_formula_sum '[H96 Ru4 C32 S16 Cl8]'
_cell_volume [1754.7174]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0215 0.1373 0.2035 1.0
H H1 8 0.0268 0.2144 0.4005 1.0
H H2 8 0.0771 0.7006 0.6336 1.0
H H3 8 0.1020 0.7411 0.5357 1.0
H H4 8 0.1026 0.0031 0.6827 1.0
H H5 8 0.1182 0.5432 0.0864 1.0
H H6 8 0.1309 0.0671 0.5973 1.0
H H7 8 0.1746 0.1169 0.8114 1.0
H H8 8 0.1749 0.5982 0.8713 1.0
H H9 8 0.1751 0.1647 0.1496 1.0
H H10 8 0.1889 0.1194 0.2464 1.0
H H11 8 0.2233 0.7023 0.8464 1.0
Ru Ru12 4 0.0000 0.0000 0.0000 1.0
C C13 8 0.0250 0.7278 0.5819 1.0
C C14 8 0.1293 0.1198 0.1909 1.0
C C15 8 0.1547 0.0071 0.6250 1.0
C C16 8 0.2374 0.1403 0.8609 1.0
S S17 8 0.1182 0.1466 0.9607 1.0
S S18 8 0.1338 0.0033 0.1407 1.0
Cl Cl19 8 0.2131 0.5857 0.4267 1.0
]
|
[0.368,0.358,0.599,0.625,0.293,0.575,0.629,0.573,0.333,0.463,0.386,0.392,0.425,0.713,0.539,0.495,0.519,0.419,0.415,0.499,1.0,0.937,0.854,0.835,0.823,0.766,0.756,0.756,0.7,0.699,0.626,0.595,0.583,0.576,0.576,0.541,0.53,0.529,0.515,0.507]
|
COD
|
2206926
|
C6Na2O6
|
data_[Na16C48O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.9248]
_cell_length_b [11.4835]
_cell_length_c [14.3208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Na(CO)3]
_chemical_formula_sum '[Na16 C48 O48]'
_cell_volume [1303.2503]
_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
[
Na Na0 16 0.0000 0.1487 0.0000 1.0
C C1 32 0.0907 0.2450 0.8005 1.0
C C2 16 0.0000 0.0000 0.3976 1.0
O O3 32 0.0464 0.2314 0.1571 1.0
O O4 16 0.0000 0.0000 0.3103 1.0
]
|
[0.695,0.566,0.7,0.947,0.947,0.586,0.524,0.7,0.942,0.524,0.375,0.695,0.788,0.626,-100,-100,-100,-100,-100,-100,1.0,0.428,0.368,0.226,0.164,0.102,0.079,0.073,0.029,0.01,0.005,0.004,0.003,0.002,-100,-100,-100,-100,-100,-100]
|
COD
|
2242448
|
C6H2Br4
|
data_[H4C12Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9431]
_cell_length_b [10.7566]
_cell_length_c [10.0216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HC3Br2]
_chemical_formula_sum '[H4 C12 Br8]'
_cell_volume [415.4630]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.3014 0.6490 0.6438 1.0
C C1 4 0.0061 0.1208 0.0421 1.0
C C2 4 0.1817 0.5881 0.5867 1.0
C C3 4 0.1930 0.0350 0.1310 1.0
Br Br4 4 0.0088 0.2087 0.5942 1.0
Br Br5 4 0.4534 0.0746 0.3016 1.0
]
|
[0.271,0.309,0.306,0.555,0.356,0.349,0.521,0.586,0.379,0.714,0.343,0.6,0.664,0.561,0.677,0.273,0.955,0.926,0.559,0.984,1.0,0.926,0.85,0.778,0.714,0.624,0.552,0.52,0.486,0.476,0.398,0.383,0.381,0.35,0.347,0.326,0.319,0.309,0.298,0.292]
|
COD
|
2220407
|
C12H18Cl4CuN4
|
data_[Cu4H72C48N16Cl16]
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 [C2/c]
_cell_length_a [11.3130]
_cell_length_b [12.2720]
_cell_length_c [14.2640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH18C12(NCl)4]
_chemical_formula_sum '[Cu4 H72 C48 N16 Cl16]'
_cell_volume [1820.1647]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.4990 0.2500 1.0
H H1 8 0.0030 0.2309 0.3626 1.0
H H2 8 0.0862 0.1697 0.6364 1.0
H H3 8 0.1258 0.2057 0.9089 1.0
H H4 8 0.1268 0.1825 0.1628 1.0
H H5 8 0.1309 0.4962 0.0546 1.0
H H6 8 0.1396 0.3987 0.9866 1.0
H H7 8 0.1527 0.0000 0.1568 1.0
H H8 8 0.1648 0.3791 0.1015 1.0
H H9 8 0.1933 0.1161 0.4116 1.0
C C10 8 0.0055 0.0772 0.3719 1.0
C C11 8 0.0287 0.1124 0.6267 1.0
C C12 8 0.0969 0.1339 0.9006 1.0
C C13 8 0.1373 0.0577 0.4018 1.0
C C14 8 0.1750 0.4296 0.0538 1.0
C C15 8 0.1850 0.0474 0.9168 1.0
N N16 8 0.0452 0.1746 0.1446 1.0
N N17 8 0.0718 0.0108 0.6399 1.0
Cl Cl18 8 0.1442 0.3757 0.7453 1.0
Cl Cl19 8 0.1497 0.3738 0.3394 1.0
]
|
[0.343,0.249,0.586,0.15,0.693,0.249,0.829,0.792,0.808,0.397,0.516,0.69,0.22,0.74,0.286,0.387,0.508,0.67,0.748,0.864,1.0,0.463,0.447,0.392,0.302,0.294,0.262,0.231,0.23,0.215,0.214,0.208,0.206,0.205,0.196,0.195,0.181,0.18,0.167,0.139]
|
COD
|
1560939
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7540]
_cell_length_b [8.9840]
_cell_length_c [13.0230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1024.1433]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2773 0.6906 0.4985 1.0
P P1 4 0.0077 0.5027 0.6747 1.0
P P2 4 0.2247 0.0520 0.6634 1.0
P P3 4 0.2467 0.0475 0.3353 1.0
P P4 4 0.3132 0.2459 0.0003 1.0
P P5 4 0.4909 0.0067 0.7948 1.0
O O6 4 0.0771 0.6224 0.6146 1.0
O O7 4 0.0830 0.6152 0.3750 1.0
O O8 4 0.0873 0.0819 0.7358 1.0
O O9 4 0.1367 0.0803 0.2426 1.0
O O10 4 0.2045 0.1853 0.5876 1.0
O O11 4 0.2197 0.5912 0.8901 1.0
O O12 4 0.2235 0.1925 0.3995 1.0
O O13 4 0.2299 0.5941 0.1156 1.0
O O14 4 0.2904 0.0834 0.0017 1.0
O O15 4 0.3696 0.0977 0.7267 1.0
O O16 4 0.4096 0.0683 0.2936 1.0
O O17 4 0.4126 0.6153 0.3479 1.0
O O18 4 0.4162 0.6199 0.6514 1.0
O O19 4 0.4666 0.1861 0.5072 1.0
]
|
[0.267,0.462,0.273,0.339,0.342,0.564,0.271,0.567,0.903,0.225,0.628,0.519,0.518,0.467,0.662,0.648,0.698,0.663,0.882,0.885,1.0,0.714,0.651,0.637,0.502,0.455,0.451,0.446,0.42,0.411,0.403,0.386,0.368,0.348,0.347,0.347,0.316,0.306,0.292,0.283]
|
COD
|
2210338
|
C8H8O6Rb2
|
data_[Rb4H16C16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.6630]
_cell_length_b [3.9531]
_cell_length_c [11.8730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbH4C4O3]
_chemical_formula_sum '[Rb4 H16 C16 O12]'
_cell_volume [551.5661]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3452 0.2038 0.8174 1.0
H H1 4 0.0558 0.0748 0.3368 1.0
H H2 4 0.1225 0.7472 0.6770 1.0
H H3 4 0.4020 0.0950 0.0950 1.0
H H4 4 0.4090 0.0410 0.5850 1.0
C C5 4 0.0336 0.0449 0.4025 1.0
C C6 4 0.0736 0.6514 0.1061 1.0
C C7 4 0.1083 0.6065 0.0084 1.0
C C8 4 0.2249 0.7159 0.0155 1.0
O O9 4 0.2479 0.7016 0.9228 1.0
O O10 4 0.2948 0.6891 0.6179 1.0
O O11 4 0.4564 0.2342 0.6041 1.0
]
|
[0.518,0.795,0.833,0.623,0.424,0.333,0.909,0.382,0.833,0.302,0.818,0.579,0.559,0.218,0.333,0.54,0.747,0.619,0.623,0.802,1.0,0.665,0.663,0.636,0.477,0.446,0.44,0.42,0.368,0.368,0.351,0.303,0.302,0.292,0.279,0.27,0.264,0.259,0.254,0.253]
|
COD
|
2019134
|
Ge4O9Rb2
|
data_[Rb12Ge24O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [12.1008]
_cell_length_b [12.1008]
_cell_length_c [9.8722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Rb2Ge4O9]
_chemical_formula_sum '[Rb12 Ge24 O54]'
_cell_volume [1251.9089]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 12 0.0019 0.3372 0.4307 1.0
Ge Ge1 12 0.1510 0.4840 0.7218 1.0
Ge Ge2 6 0.0000 0.1774 0.7500 1.0
Ge Ge3 4 0.3333 0.6667 0.4711 1.0
Ge Ge4 2 0.0000 0.0000 0.0000 1.0
O O5 12 0.0710 0.1475 0.8870 1.0
O O6 12 0.1183 0.3268 0.6809 1.0
O O7 12 0.1875 0.5770 0.5784 1.0
O O8 12 0.2463 0.5187 0.8627 1.0
O O9 6 0.0000 0.4696 0.7500 1.0
]
|
[0.582,0.415,0.484,0.787,0.52,0.428,0.811,0.582,0.99,0.886,0.283,0.38,0.938,0.99,0.917,0.787,0.872,0.907,0.92,0.822,1.0,0.597,0.518,0.453,0.424,0.364,0.36,0.357,0.301,0.292,0.199,0.198,0.196,0.191,0.19,0.184,0.17,0.15,0.146,0.144]
|
COD
|
2012360
|
C8H6N4O2
|
data_[H24C32N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8410]
_cell_length_b [16.0730]
_cell_length_c [13.7059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4N2O]
_chemical_formula_sum '[H24 C32 N16 O8]'
_cell_volume [816.8549]
_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 0.0062 0.1855 0.9702 1.0
H H1 4 0.1330 0.6382 0.2040 1.0
H H2 4 0.1400 0.5264 0.0920 1.0
H H3 4 0.1971 0.2200 0.6811 1.0
H H4 4 0.3124 0.0004 0.0594 1.0
H H5 4 0.3929 0.6234 0.3749 1.0
C C6 4 0.2074 0.6377 0.6529 1.0
C C7 4 0.2421 0.5879 0.2277 1.0
C C8 4 0.2434 0.5216 0.1633 1.0
C C9 4 0.2668 0.1951 0.6258 1.0
C C10 4 0.4026 0.5795 0.3297 1.0
C C11 4 0.4129 0.0521 0.7011 1.0
C C12 4 0.4156 0.5615 0.6959 1.0
C C13 4 0.4277 0.0059 0.1327 1.0
N N14 4 0.2731 0.2290 0.5396 1.0
N N15 4 0.3952 0.1179 0.6293 1.0
N N16 4 0.4122 0.1706 0.4887 1.0
N N17 4 0.4864 0.1036 0.5415 1.0
O O18 4 0.1087 0.6369 0.5535 1.0
O O19 4 0.1291 0.6928 0.7029 1.0
]
|
[0.264,0.318,0.276,0.264,0.346,0.413,0.161,0.301,0.193,0.345,0.302,0.321,0.294,0.237,0.371,0.297,0.306,0.493,0.299,0.545,1.0,0.905,0.812,0.543,0.518,0.389,0.34,0.336,0.279,0.266,0.26,0.259,0.257,0.245,0.221,0.207,0.198,0.195,0.169,0.158]
|
COD
|
2223242
|
C6H4ClN3O5
|
data_[H16C24N12Cl4O20]
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 [6.6490]
_cell_length_b [10.8420]
_cell_length_c [13.7669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1815]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C6N3ClO5]
_chemical_formula_sum '[H16 C24 N12 Cl4 O20]'
_cell_volume [912.3079]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0253 0.1885 0.0355 1.0
H H1 4 0.1880 0.1246 0.5239 1.0
H H2 4 0.2787 0.2268 0.4714 1.0
H H3 4 0.4132 0.1056 0.5143 1.0
C C4 4 0.0181 0.0646 0.1432 1.0
C C5 4 0.1073 0.1544 0.1012 1.0
C C6 4 0.1469 0.0141 0.2402 1.0
C C7 4 0.3179 0.1651 0.5258 1.0
C C8 4 0.3189 0.1929 0.1575 1.0
C C9 4 0.4265 0.1373 0.2560 1.0
N N10 4 0.0738 0.5874 0.7893 1.0
N N11 4 0.3476 0.0511 0.2966 1.0
N N12 4 0.3518 0.6789 0.1748 1.0
Cl Cl13 4 0.2531 0.5280 0.4237 1.0
O O14 4 0.0465 0.1638 0.7706 1.0
O O15 4 0.1444 0.5929 0.8854 1.0
O O16 4 0.2042 0.6061 0.1524 1.0
O O17 4 0.3321 0.7161 0.6436 1.0
O O18 4 0.4283 0.2226 0.6273 1.0
]
|
[0.291,0.252,0.299,0.323,0.354,0.244,0.155,0.326,0.437,0.598,0.476,0.469,0.243,0.357,0.408,0.456,0.313,0.558,0.235,0.599,1.0,0.869,0.759,0.47,0.447,0.395,0.373,0.307,0.3,0.265,0.249,0.242,0.241,0.241,0.197,0.176,0.176,0.175,0.171,0.17]
|
COD
|
4111935
|
Ge2In6O9Pt
|
data_[In24Ge8Pt4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.0600]
_cell_length_b [10.0600]
_cell_length_c [10.0600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [In6Ge2PtO9]
_chemical_formula_sum '[In24 Ge8 Pt4 O36]'
_cell_volume [1018.1082]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 24 0.0000 0.0000 0.2606 1.0
Ge Ge1 8 0.2500 0.2500 0.2500 1.0
Pt Pt2 4 0.0000 0.0000 0.0000 1.0
O O3 32 0.1494 0.1494 0.3506 1.0
O O4 4 0.0000 0.0000 0.5000 1.0
]
|
[0.839,0.712,0.712,0.342,0.931,0.521,0.678,0.342,0.433,0.931,0.678,0.521,0.396,0.737,0.961,0.801,0.169,0.57,0.801,0.862,1.0,0.976,0.639,0.504,0.257,0.161,0.106,0.099,0.076,0.06,0.049,0.036,0.034,0.03,0.019,0.016,0.015,0.015,0.005,0.005]
|
COD
|
2243950
|
C6H16N2
|
data_[H32C12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6987]
_cell_length_b [8.3110]
_cell_length_c [8.4530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C3N]
_chemical_formula_sum '[H32 C12 N4]'
_cell_volume [382.9506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0328 0.6955 0.0506 1.0
H H1 4 0.0631 0.0427 0.1716 1.0
H H2 4 0.0976 0.1764 0.6436 1.0
H H3 4 0.2207 0.5776 0.5952 1.0
H H4 4 0.2253 0.1048 0.5134 1.0
H H5 4 0.4104 0.7495 0.3680 1.0
H H6 4 0.4206 0.5596 0.3392 1.0
H H7 4 0.4725 0.1815 0.2692 1.0
C C8 4 0.1137 0.0186 0.0716 1.0
C C9 4 0.1253 0.1930 0.5356 1.0
C C10 4 0.4934 0.1619 0.1598 1.0
N N11 4 0.2527 0.1547 0.0364 1.0
]
|
[0.258,0.244,0.502,0.477,0.285,0.17,0.216,0.272,0.577,0.406,0.303,0.751,0.439,0.557,0.721,0.507,0.864,0.92,0.884,0.381,1.0,0.497,0.458,0.391,0.377,0.373,0.364,0.332,0.289,0.261,0.194,0.171,0.168,0.16,0.157,0.145,0.13,0.129,0.123,0.119]
|
COD
|
2227837
|
C16H18O2
|
data_[H72C64O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.1730]
_cell_length_b [5.5510]
_cell_length_c [9.2780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C8O]
_chemical_formula_sum '[H72 C64 O8]'
_cell_volume [1396.7833]
_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 0.0300 0.3556 0.1696 1.0
H H1 8 0.0479 0.0321 0.9589 1.0
H H2 8 0.0499 0.4831 0.7998 1.0
H H3 8 0.1105 0.4422 0.1342 1.0
H H4 8 0.1166 0.1022 0.8353 1.0
H H5 8 0.1793 0.4853 0.5075 1.0
H H6 8 0.1924 0.1363 0.2223 1.0
H H7 8 0.2147 0.0190 0.8515 1.0
H H8 8 0.2254 0.2582 0.3461 1.0
C C9 8 0.0249 0.4952 0.7210 1.0
C C10 8 0.0721 0.2687 0.5597 1.0
C C11 8 0.0745 0.0732 0.4695 1.0
C C12 8 0.1115 0.4243 0.5739 1.0
C C13 8 0.1157 0.0319 0.3951 1.0
C C14 8 0.1527 0.3797 0.4974 1.0
C C15 8 0.1558 0.1842 0.4068 1.0
C C16 8 0.2013 0.1354 0.3241 1.0
O O17 8 0.0286 0.2956 0.6256 1.0
]
|
[0.819,0.593,0.624,0.237,0.281,0.366,0.145,0.211,0.787,0.664,0.711,0.767,0.316,0.229,0.948,0.572,0.901,0.237,0.576,0.429,1.0,0.468,0.434,0.364,0.33,0.217,0.15,0.121,0.114,0.099,0.095,0.092,0.079,0.079,0.076,0.075,0.073,0.053,0.045,0.042]
|
COD
|
4119777
|
C2N2Zn
|
data_[Zn4C8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.2169]
_cell_length_b [8.2169]
_cell_length_c [13.1705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zn(CN)2]
_chemical_formula_sum '[Zn4 C8 N8]'
_cell_volume [770.1088]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3333 0.6667 0.9170 1.0
C C1 12 0.0800 0.5400 0.5150 0.5
N N2 12 0.0800 0.5400 0.5150 0.5
C C3 4 0.3333 0.6667 0.7950 0.5
N N4 4 0.3333 0.6667 0.7950 0.5
]
|
[-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
|
2020594
|
C4H6O3
|
data_[H24C16O12]
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 [Pbcn]
_cell_length_a [8.0707]
_cell_length_b [7.8733]
_cell_length_c [7.9305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H6C4O3]
_chemical_formula_sum '[H24 C16 O12]'
_cell_volume [503.9281]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0243 0.3148 0.9348 1.0
H H1 8 0.1315 0.2051 0.6263 1.0
H H2 8 0.1597 0.3761 0.5211 1.0
C C3 8 0.0820 0.1782 0.3761 1.0
C C4 8 0.0877 0.2770 0.5358 1.0
O O5 8 0.1448 0.0440 0.3493 1.0
O O6 4 0.0000 0.2674 0.2500 1.0
]
|
[0.306,0.356,0.251,0.375,0.215,0.249,0.275,0.508,0.4,0.512,0.176,0.278,0.558,0.564,0.45,0.736,0.374,0.532,0.468,0.633,1.0,0.876,0.764,0.742,0.536,0.52,0.502,0.425,0.414,0.38,0.374,0.359,0.291,0.284,0.252,0.223,0.217,0.214,0.207,0.206]
|
COD
|
2016533
|
C10H18N4O3
|
data_[H72C40N16O12]
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 [Cmcm]
_cell_length_a [9.8804]
_cell_length_b [6.6540]
_cell_length_c [18.3908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [H18C10N4O3]
_chemical_formula_sum '[H72 C40 N16 O12]'
_cell_volume [1209.0881]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0728 0.4720 0.0813 1.0
H H1 16 0.1099 0.1960 0.6683 1.0
H H2 16 0.1126 0.0370 0.1828 1.0
H H3 16 0.2473 0.0810 0.6626 1.0
H H4 8 0.0000 0.3980 0.2108 1.0
C C5 16 0.1294 0.0352 0.5734 1.0
C C6 16 0.1504 0.0722 0.6529 1.0
C C7 8 0.0000 0.0184 0.5377 1.0
N N8 16 0.2425 0.0176 0.5364 1.0
O O9 8 0.0000 0.4689 0.1087 1.0
O O10 4 0.0000 0.3172 0.2500 1.0
]
|
[0.534,0.764,0.656,0.377,0.635,0.653,0.396,0.754,0.859,0.317,0.672,0.575,0.575,0.65,0.444,0.903,0.691,0.214,0.98,0.998,1.0,0.815,0.767,0.756,0.727,0.679,0.663,0.656,0.541,0.535,0.531,0.514,0.489,0.48,0.454,0.438,0.434,0.38,0.369,0.353]
|
COD
|
2232686
|
C8H6BrNS2
|
data_[H12C16S4Br2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.7843]
_cell_length_b [3.9514]
_cell_length_c [11.6076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H6C8S2BrN]
_chemical_formula_sum '[H12 C16 S4 Br2 N2]'
_cell_volume [446.0135]
_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 0.0597 0.9254 0.0610 1.0
H H1 2 0.3746 0.5196 0.6876 1.0
H H2 2 0.3916 0.6556 0.5601 1.0
H H3 2 0.4155 0.3546 0.9842 1.0
H H4 2 0.4463 0.2867 0.5989 1.0
H H5 2 0.4782 0.4841 0.1795 1.0
C C6 2 0.1441 0.0366 0.0853 1.0
C C7 2 0.1819 0.1157 0.2016 1.0
C C8 2 0.2278 0.2402 0.4066 1.0
C C9 2 0.2329 0.1254 0.0081 1.0
C C10 2 0.3061 0.2815 0.2374 1.0
C C11 2 0.3570 0.2938 0.0410 1.0
C C12 2 0.3743 0.4551 0.6060 1.0
C C13 2 0.3940 0.3712 0.1561 1.0
S S14 2 0.0922 0.0420 0.3195 1.0
S S15 2 0.2091 0.2776 0.5537 1.0
Br Br16 2 0.1875 0.0097 0.8488 1.0
N N17 2 0.3298 0.3486 0.3560 1.0
]
|
[0.27,0.521,0.521,0.51,0.849,0.189,0.429,0.588,0.832,0.838,0.541,0.627,0.28,0.527,0.578,0.941,0.956,0.356,0.795,0.773,1.0,0.944,0.933,0.875,0.586,0.555,0.548,0.485,0.448,0.444,0.434,0.409,0.392,0.383,0.375,0.37,0.364,0.364,0.356,0.355]
|
COD
|
2225471
|
C5H3ClN2O2
|
data_[H3C5N2Cl1O2]
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 [P1]
_cell_length_a [3.7599]
_cell_length_b [5.8641]
_cell_length_c [7.0189]
_cell_angle_alpha [84.6870]
_cell_angle_beta [89.6680]
_cell_angle_gamma [76.0200]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H3C5N2ClO2]
_chemical_formula_sum '[H3 C5 N2 Cl1 O2]'
_cell_volume [149.5047]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 1 0.1837 0.9735 0.5592 1.0
H H1 1 0.2017 0.1922 0.8260 1.0
H H2 1 0.8644 0.6050 0.0995 1.0
C C3 1 0.3197 0.9038 0.6723 1.0
C C4 1 0.3320 0.0316 0.8277 1.0
C C5 1 0.5156 0.6688 0.6894 1.0
C C6 1 0.5415 0.9162 0.9860 1.0
C C7 1 0.7254 0.6800 0.9887 1.0
N N8 1 0.5729 0.0408 0.1526 1.0
N N9 1 0.7126 0.5558 0.8407 1.0
Cl Cl10 1 0.5000 0.5000 0.5000 1.0
O O11 1 0.3611 0.2366 0.1607 1.0
O O12 1 0.8088 0.9486 0.2731 1.0
]
|
[0.324,0.324,0.271,0.271,0.234,0.234,0.672,0.672,0.562,0.562,0.351,0.319,0.449,0.319,0.406,0.535,0.834,0.834,0.406,0.398,1.0,0.996,0.418,0.382,0.323,0.282,0.244,0.224,0.215,0.21,0.202,0.197,0.181,0.17,0.157,0.156,0.151,0.15,0.15,0.142]
|
COD
|
2204094
|
CuSe6Sm3
|
data_[Sm12Cu4Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1357]
_cell_length_b [16.9860]
_cell_length_c [7.8957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sm3CuSe6]
_chemical_formula_sum '[Sm12 Cu4 Se24]'
_cell_volume [956.9642]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.2577 0.0870 0.4400 1.0
Sm Sm1 4 0.2731 0.5896 0.0568 1.0
Sm Sm2 2 0.2341 0.2500 0.0544 1.0
Sm Sm3 2 0.2373 0.7500 0.4436 1.0
Cu Cu4 4 0.1045 0.0291 0.7935 1.0
Se Se5 4 0.1107 0.0823 0.0909 1.0
Se Se6 4 0.1174 0.5819 0.4036 1.0
Se Se7 4 0.4196 0.1771 0.7445 1.0
Se Se8 4 0.4289 0.6766 0.7504 1.0
Se Se9 4 0.4298 0.5005 0.7476 1.0
Se Se10 2 0.1178 0.2500 0.3981 1.0
Se Se11 2 0.1288 0.7500 0.0962 1.0
]
|
[0.222,0.807,0.582,0.301,0.575,0.861,0.351,0.897,0.518,0.881,0.518,0.749,0.301,0.714,0.741,0.535,0.878,0.84,0.835,0.816,1.0,0.98,0.784,0.751,0.746,0.724,0.643,0.604,0.584,0.523,0.51,0.498,0.486,0.468,0.452,0.443,0.42,0.402,0.393,0.374]
|
COD
|
1560962
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7644]
_cell_length_b [8.9957]
_cell_length_c [13.0283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1027.1499]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2769 0.6901 0.4990 1.0
P P1 4 0.0051 0.5021 0.6745 1.0
P P2 4 0.2285 0.0515 0.6636 1.0
P P3 4 0.2432 0.0484 0.3354 1.0
P P4 4 0.3134 0.2464 0.0001 1.0
P P5 4 0.4938 0.0045 0.7956 1.0
O O6 4 0.0795 0.6212 0.6164 1.0
O O7 4 0.0825 0.6156 0.3772 1.0
O O8 4 0.0954 0.0822 0.7392 1.0
O O9 4 0.1293 0.0810 0.2467 1.0
O O10 4 0.2077 0.1855 0.5892 1.0
O O11 4 0.2208 0.1900 0.4020 1.0
O O12 4 0.2209 0.5922 0.8889 1.0
O O13 4 0.2295 0.5938 0.1153 1.0
O O14 4 0.2898 0.0842 0.0009 1.0
O O15 4 0.3761 0.0949 0.7241 1.0
O O16 4 0.4042 0.0742 0.2903 1.0
O O17 4 0.4129 0.6155 0.3490 1.0
O O18 4 0.4155 0.6185 0.6502 1.0
O O19 4 0.4678 0.1867 0.5042 1.0
]
|
[0.267,0.462,0.517,0.566,0.564,0.518,0.273,0.271,0.627,0.663,0.467,0.902,0.339,0.648,0.341,0.901,0.457,0.377,0.882,0.258,1.0,0.588,0.407,0.382,0.364,0.355,0.345,0.33,0.326,0.287,0.272,0.265,0.252,0.233,0.23,0.223,0.221,0.221,0.217,0.216]
|
COD
|
2108615
|
Al3K2O16P3SiZn
|
data_[K8Al12Zn4Si4P12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
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 [13.2340]
_cell_length_b [13.1210]
_cell_length_c [8.6581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Al3ZnSiP3O16]
_chemical_formula_sum '[K8 Al12 Zn4 Si4 P12 O64]'
_cell_volume [1479.9385]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1817 0.2483 0.7196 1.0
Al Al1 8 0.0785 0.1257 0.0460 0.75
Zn Zn2 8 0.0785 0.1257 0.0460 0.25
Al Al3 8 0.1323 0.4375 0.3886 0.75
Zn Zn4 8 0.1323 0.4375 0.3886 0.25
P P5 8 0.0761 0.3630 0.0302 0.75
Si Si6 8 0.0761 0.3630 0.0302 0.25
P P7 8 0.1448 0.0661 0.4071 0.75
Si Si8 8 0.1448 0.0661 0.4071 0.25
O O9 8 0.0418 0.3675 0.4792 1.0
O O10 8 0.0568 0.1150 0.4795 1.0
O O11 8 0.1083 0.2531 0.9974 1.0
O O12 8 0.1099 0.4302 0.9024 1.0
O O13 8 0.1311 0.3973 0.1943 1.0
O O14 8 0.1338 0.0514 0.9113 1.0
O O15 8 0.1423 0.1042 0.2385 1.0
O O16 8 0.2466 0.1043 0.5058 1.0
]
|
[0.471,0.737,0.296,0.667,0.417,0.745,0.213,0.698,0.534,0.378,0.488,0.433,0.819,0.488,0.356,0.866,0.638,0.342,0.915,0.467,1.0,0.923,0.71,0.629,0.605,0.479,0.455,0.446,0.419,0.381,0.37,0.364,0.251,0.244,0.243,0.224,0.22,0.213,0.196,0.196]
|
COD
|
2007532
|
CoO7P2Zn
|
data_[Zn4Co4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9810]
_cell_length_b [8.3340]
_cell_length_c [9.0029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnCoP2O7]
_chemical_formula_sum '[Zn4 Co4 P8 O28]'
_cell_volume [480.2957]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2991 0.0582 0.1746 1
Co Co1 4 0.2324 0.0698 0.6101 1
P P2 4 0.0590 0.7331 0.2403 1
P P3 4 0.4688 0.7269 0.5318 1
O O4 4 0.0242 0.5979 0.1180 1
O O5 4 0.1074 0.6103 0.6847 1
O O6 4 0.1189 0.2408 0.2029 1
O O7 4 0.2512 0.6750 0.3980 1
O O8 4 0.3754 0.2359 0.0480 1
O O9 4 0.4487 0.6128 0.1038 1
O O10 4 0.4821 0.0904 0.8467 1
]
|
[0.334,0.65,0.33,0.633,0.477,0.748,0.329,0.794,0.698,0.634,0.393,0.839,0.775,0.547,0.391,0.631,0.696,0.748,0.466,0.59,1.0,0.838,0.832,0.811,0.737,0.697,0.638,0.61,0.589,0.553,0.549,0.547,0.546,0.525,0.525,0.519,0.481,0.477,0.468,0.458]
|
COD
|
2007529
|
C4H9ClN2
|
data_[H72C32N16Cl8]
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 [C2/c]
_cell_length_a [11.5910]
_cell_length_b [10.8910]
_cell_length_c [10.9030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C4N2Cl]
_chemical_formula_sum '[H72 C32 N16 Cl8]'
_cell_volume [1215.2611]
_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 0.0210 0.0090 0.8580 1.0
H H1 8 0.0700 0.1780 0.4920 1.0
H H2 8 0.1220 0.4490 0.1830 1.0
H H3 8 0.1310 0.2360 0.7100 1.0
H H4 8 0.1470 0.1500 0.3290 1.0
H H5 8 0.1520 0.4910 0.3180 1.0
H H6 8 0.1560 0.0730 0.9930 1.0
H H7 8 0.2180 0.4120 0.5420 1.0
H H8 8 0.2420 0.1920 0.8350 1.0
C C9 8 0.1114 0.0044 0.4384 1.0
C C10 8 0.1399 0.1221 0.5210 1.0
C C11 8 0.1908 0.1009 0.4176 1.0
C C12 8 0.2263 0.1216 0.6706 1.0
N N13 8 0.1681 0.4473 0.2728 1.0
N N14 8 0.1951 0.1913 0.7478 1.0
Cl Cl15 8 0.0700 0.3542 0.9433 1.0
]
|
[0.39,0.569,0.599,0.542,0.597,0.849,0.398,0.798,0.508,0.415,0.39,0.738,0.462,0.667,0.886,0.714,0.463,0.405,0.652,0.451,1.0,0.879,0.871,0.859,0.841,0.784,0.766,0.746,0.739,0.727,0.7,0.684,0.678,0.662,0.644,0.632,0.631,0.629,0.622,0.6]
|
COD
|
2010891
|
F6K2Ti
|
data_[K2Ti1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7354]
_cell_length_b [5.7354]
_cell_length_c [4.6635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2TiF6]
_chemical_formula_sum '[K2 Ti1 F6]'
_cell_volume [132.8526]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.6925 1.0
Ti Ti1 1 0.0000 0.0000 0.0000 1.0
F F2 6 0.1555 0.3110 0.2224 1.0
]
|
[0.538,0.992,0.408,0.869,0.402,0.706,0.457,0.98,0.538,0.722,0.98,0.616,0.9,0.852,0.402,0.198,0.198,0.616,0.945,0.346,1.0,0.61,0.39,0.338,0.325,0.294,0.261,0.245,0.241,0.224,0.192,0.144,0.138,0.111,0.072,0.062,0.061,0.055,0.034,0.031]
|
COD
|
2242206
|
C11H12N2O4
|
data_[H48C44N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8058]
_cell_length_b [11.4850]
_cell_length_c [6.9058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H12C11(NO2)2]
_chemical_formula_sum '[H48 C44 N8 O16]'
_cell_volume [1015.6679]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0177 0.0407 0.1841 1.0
H H1 8 0.1307 0.1525 0.8949 1.0
H H2 8 0.1966 0.5757 0.5571 1.0
H H3 8 0.2078 0.1251 0.1842 1.0
H H4 8 0.2403 0.1525 0.7813 1.0
H H5 4 0.0768 0.7500 0.3983 1.0
H H6 4 0.2169 0.7500 0.9330 1.0
C C7 8 0.0005 0.6451 0.5988 1.0
C C8 8 0.0869 0.6432 0.9179 1.0
C C9 8 0.2031 0.1826 0.8966 1.0
C C10 8 0.2410 0.6446 0.5818 1.0
C C11 4 0.0664 0.7500 0.5418 1.0
C C12 4 0.1495 0.7500 0.8597 1.0
C C13 4 0.1736 0.7500 0.6428 1.0
N N14 8 0.0178 0.6006 0.7834 1.0
O O15 8 0.0673 0.1048 0.5033 1.0
O O16 8 0.0955 0.5984 0.0777 1.0
]
|
[0.346,0.517,0.451,0.154,0.952,0.286,0.115,0.171,0.454,0.299,0.442,0.657,0.721,0.868,0.272,0.335,0.634,0.874,0.297,0.527,1.0,0.553,0.494,0.456,0.315,0.268,0.266,0.248,0.237,0.234,0.233,0.198,0.195,0.184,0.173,0.145,0.14,0.129,0.118,0.115]
|
COD
|
2105842
|
C3H7NO2
|
data_[H28C12N4O8]
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 [6.8076]
_cell_length_b [7.9148]
_cell_length_c [8.5849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO2]
_chemical_formula_sum '[H28 C12 N4 O8]'
_cell_volume [462.5614]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0530 0.3615 0.0842 1.0
H H1 4 0.0750 0.6470 0.1348 1.0
H H2 4 0.0900 0.8979 0.5361 1.0
H H3 4 0.1030 0.1630 0.4701 1.0
H H4 4 0.1320 0.5570 0.8290 1.0
H H5 4 0.1940 0.3540 0.8510 1.0
H H6 4 0.2080 0.5040 0.4650 1.0
C C7 4 0.0443 0.0931 0.3965 1.0
C C8 4 0.1705 0.4650 0.9049 1.0
C C9 4 0.1731 0.0544 0.2561 1.0
N N10 4 0.0112 0.4374 0.0192 1.0
O O11 4 0.2144 0.1801 0.1710 1.0
O O12 4 0.2286 0.9074 0.2357 1.0
]
|
[0.373,0.249,0.223,0.3,0.338,0.338,0.191,0.394,0.571,0.394,0.291,0.185,0.406,0.372,0.372,0.491,0.52,0.598,0.508,0.508,1.0,0.682,0.659,0.617,0.379,0.377,0.376,0.355,0.355,0.349,0.299,0.29,0.289,0.288,0.282,0.244,0.241,0.187,0.183,0.183]
|
COD
|
4308617
|
C5H5K
|
data_[K8H40C40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [9.2500]
_cell_length_b [9.2500]
_cell_length_c [9.8543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [K(HC)5]
_chemical_formula_sum '[K8 H40 C40]'
_cell_volume [843.1585]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1249 0.1976 0.1258 1.0
H H1 8 0.0233 0.6810 0.4390 1.0
H H2 8 0.0269 0.6370 0.8300 1.0
H H3 8 0.0820 0.1030 0.7778 1.0
H H4 8 0.0820 0.8630 0.5465 1.0
H H5 8 0.1030 0.6430 0.1460 1.0
C C6 8 0.0797 0.3290 0.8490 1.0
C C7 8 0.0846 0.3090 0.4070 1.0
C C8 8 0.1380 0.1906 0.8211 1.0
C C9 8 0.1700 0.1820 0.4150 1.0
C C10 8 0.1907 0.7146 0.1381 1.0
]
|
[0.405,0.213,0.387,0.46,0.365,0.461,0.432,0.32,0.238,0.445,0.446,0.44,0.459,0.703,0.785,0.445,0.534,0.498,0.676,0.259,1.0,0.338,0.202,0.125,0.117,0.108,0.108,0.098,0.09,0.073,0.073,0.066,0.061,0.054,0.053,0.047,0.045,0.038,0.037,0.037]
|
COD
|
2016138
|
B2BaF8
|
data_[Ba2B4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5130]
_cell_length_b [5.0135]
_cell_length_c [4.7628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaB2F8]
_chemical_formula_sum '[Ba2 B4 F16]'
_cell_volume [277.3168]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1.0
B B1 4 0.1531 0.5000 0.7084 1.0
F F2 8 0.1154 0.2718 0.5323 1.0
F F3 4 0.1010 0.5000 0.9273 1.0
F F4 4 0.2296 0.0000 0.1493 1.0
]
|
[0.532,0.342,0.335,0.456,0.934,0.435,0.452,0.85,0.869,0.971,0.782,0.682,0.169,0.819,0.813,0.89,0.707,0.453,0.68,0.899,1.0,0.635,0.569,0.527,0.469,0.369,0.348,0.34,0.284,0.282,0.275,0.247,0.245,0.237,0.235,0.227,0.225,0.222,0.208,0.207]
|
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