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
|
2020426
|
C4H8FeNaO12
|
data_[Na4Fe4H32C16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1]
_cell_length_a [9.8572]
_cell_length_b [9.8572]
_cell_length_c [10.7595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [80]
_chemical_formula_structural [NaFeH8(CO3)4]
_chemical_formula_sum '[Na4 Fe4 H32 C16 O48]'
_cell_volume [1045.4403]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.4943 1.0
Fe Fe1 4 0.0000 0.0000 0.9993 1.0
H H2 8 0.0220 0.3755 0.4558 1.0
H H3 8 0.1030 0.8245 0.2929 1.0
H H4 8 0.1150 0.7009 0.6156 1.0
H H5 8 0.1470 0.1488 0.1491 1.0
C C6 8 0.0624 0.7409 0.9159 1.0
C C7 8 0.0768 0.2232 0.8554 1.0
O O8 8 0.0682 0.3783 0.3906 1.0
O O9 8 0.1051 0.3790 0.1355 1.0
O O10 8 0.1051 0.6259 0.5803 1.0
O O11 8 0.1123 0.8342 0.9848 1.0
O O12 8 0.1130 0.6302 0.8957 1.0
O O13 8 0.1326 0.3034 0.7867 1.0
]
|
[0.711,0.471,0.376,0.376,0.522,0.638,0.583,0.242,0.461,0.745,0.428,0.272,0.658,0.522,0.842,0.493,0.79,0.588,0.699,0.813,1.0,0.975,0.965,0.93,0.913,0.817,0.768,0.745,0.744,0.717,0.682,0.681,0.635,0.63,0.621,0.58,0.532,0.491,0.49,0.487]
|
COD
|
2230623
|
C5H13NO
|
data_[H104C40N8O8]
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 [Pccn]
_cell_length_a [10.0973]
_cell_length_b [17.4145]
_cell_length_c [7.0564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H13C5NO]
_chemical_formula_sum '[H104 C40 N8 O8]'
_cell_volume [1240.7934]
_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 0.0025 0.0938 0.2876 1.0
H H1 8 0.0071 0.5498 0.7413 1.0
H H2 8 0.0858 0.7427 0.6993 1.0
H H3 8 0.0876 0.1872 0.9650 1.0
H H4 8 0.1047 0.0418 0.9180 1.0
H H5 8 0.1106 0.6016 0.3694 1.0
H H6 8 0.1219 0.2430 0.7908 1.0
H H7 8 0.1282 0.6601 0.0096 1.0
H H8 8 0.1348 0.1347 0.5857 1.0
H H9 8 0.1354 0.5098 0.0349 1.0
H H10 8 0.2361 0.6619 0.1406 1.0
H H11 8 0.2417 0.1288 0.7524 1.0
H H12 8 0.2480 0.5173 0.1934 1.0
C C13 8 0.0788 0.1940 0.8262 1.0
C C14 8 0.0897 0.0497 0.7807 1.0
C C15 8 0.0946 0.5948 0.2321 1.0
C C16 8 0.1457 0.1277 0.7241 1.0
C C17 8 0.1511 0.5172 0.1722 1.0
N N18 8 0.1491 0.6615 0.1315 1.0
O O19 8 0.0573 0.6961 0.7246 1.0
]
|
[0.728,0.898,0.303,0.764,0.607,0.746,0.919,0.247,0.636,0.588,0.247,0.226,0.908,0.655,0.79,0.348,0.786,0.441,0.761,0.758,1.0,0.691,0.525,0.446,0.445,0.417,0.402,0.385,0.38,0.377,0.335,0.328,0.328,0.309,0.304,0.297,0.275,0.27,0.263,0.261]
|
COD
|
2300670
|
C42H28
|
data_[H112C168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [26.7958]
_cell_length_b [7.1586]
_cell_length_c [14.1598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [H2C3]
_chemical_formula_sum '[H112 C168]'
_cell_volume [2716.1387]
_cell_formula_units_Z [56]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0466 0.2034 0.7110 1.0
H H1 16 0.0926 0.0523 0.3638 1.0
H H2 16 0.0956 0.0627 0.1844 1.0
H H3 16 0.1316 0.1633 0.5303 1.0
H H4 16 0.1835 0.0632 0.2383 1.0
H H5 16 0.2191 0.1561 0.4753 1.0
H H6 16 0.2459 0.1433 0.8411 1.0
C C7 16 0.0266 0.0913 0.6756 1.0
C C8 16 0.0269 0.2035 0.4124 1.0
C C9 16 0.0522 0.0518 0.3659 1.0
C C10 16 0.0533 0.1447 0.9510 1.0
C C11 16 0.1077 0.1350 0.9272 1.0
C C12 16 0.1231 0.0238 0.8512 1.0
C C13 16 0.1430 0.2495 0.9716 1.0
C C14 16 0.1726 0.0251 0.8206 1.0
C C15 16 0.1923 0.2471 0.4406 1.0
C C16 16 0.2075 0.1403 0.8652 1.0
C C17 8 0.0274 0.0000 0.0000 1.0
]
|
[0.332,0.202,0.225,0.45,0.279,0.162,0.932,0.718,0.466,0.619,0.317,0.423,0.763,0.521,0.732,0.591,0.482,0.274,0.506,0.499,1.0,0.999,0.759,0.692,0.584,0.419,0.396,0.314,0.312,0.239,0.231,0.228,0.222,0.219,0.202,0.199,0.194,0.187,0.184,0.181]
|
COD
|
2204838
|
C12H8I2
|
data_[H32C48I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [7.4189]
_cell_length_b [25.6670]
_cell_length_c [5.9653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H4C6I]
_chemical_formula_sum '[H32 C48 I8]'
_cell_volume [1135.9178]
_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 0.1153 0.1487 0.4756 1.0
H H1 8 0.1278 0.0669 0.3087 1.0
H H2 8 0.1320 0.5043 0.6597 1.0
H H3 8 0.1453 0.5858 0.4917 1.0
C C4 8 0.0025 0.5262 0.9461 1.0
C C5 8 0.0152 0.6250 0.7411 1.0
C C6 8 0.0651 0.1193 0.5499 1.0
C C7 8 0.0715 0.0705 0.4509 1.0
C C8 8 0.0819 0.5335 0.7353 1.0
C C9 8 0.0894 0.5820 0.6341 1.0
I I10 8 0.0245 0.6976 0.5814 1.0
]
|
[0.333,0.72,0.44,0.153,0.586,0.368,0.889,0.898,0.664,0.691,0.43,0.317,0.076,0.78,0.752,0.266,0.203,0.342,0.879,0.336,1.0,0.414,0.336,0.314,0.237,0.211,0.193,0.183,0.175,0.17,0.16,0.155,0.141,0.119,0.107,0.106,0.098,0.095,0.091,0.084]
|
COD
|
2103082
|
Ag7GeISe5
|
data_[Ag27.984Ge4Se20I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.9683]
_cell_length_b [10.9683]
_cell_length_c [10.9683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ag27.984Ge4Se20I4]
_chemical_formula_sum '[Ag27.984 Ge4 Se20 I4]'
_cell_volume [1319.5260]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 48 0.0008 0.1675 0.1675 0.323
Ag Ag1 48 0.0428 0.2424 0.2424 0.26
Ge Ge2 4 0.0000 0.0000 0.5000 1.0
Se Se3 16 0.1236 0.3764 0.8764 1.0
Se Se4 16 0.2231 0.2231 0.2231 0.25
I I5 4 0.0000 0.0000 0.0000 1.0
]
|
[0.313,0.313,0.52,0.476,0.76,0.476,0.476,0.476,0.966,0.966,0.832,0.832,0.839,0.617,0.839,0.813,0.617,0.396,0.78,0.396,1.0,0.917,0.904,0.34,0.326,0.313,0.311,0.308,0.214,0.208,0.203,0.199,0.197,0.186,0.185,0.175,0.164,0.125,0.123,0.113]
|
COD
|
2201612
|
C3H5F5O2S
|
data_[H20C12S4O8F20]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7370]
_cell_length_b [12.4380]
_cell_length_c [10.2005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C3SO2F5]
_chemical_formula_sum '[H20 C12 S4 O8 F20]'
_cell_volume [680.8802]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1140 0.1011 0.7190 1.0
H H1 4 0.3290 0.5490 0.0350 1.0
H H2 4 0.3312 0.2405 0.3502 1.0
H H3 4 0.3824 0.0845 0.8289 1.0
H H4 4 0.4803 0.2409 0.2483 1.0
C C5 4 0.2885 0.1180 0.7399 1.0
C C6 4 0.3217 0.2404 0.7563 1.0
C C7 4 0.3687 0.0697 0.6294 1.0
S S8 4 0.0851 0.1787 0.1346 1.0
O O9 4 0.2933 0.5292 0.1012 1.0
O O10 4 0.4968 0.6156 0.9230 1.0
F F11 4 0.0060 0.7296 0.9796 1.0
F F12 4 0.1121 0.7145 0.2999 1.0
F F13 4 0.1245 0.6046 0.4681 1.0
F F14 4 0.1554 0.0796 0.2374 1.0
F F15 4 0.2660 0.1361 0.0594 1.0
]
|
[0.189,0.289,0.237,0.193,0.193,0.322,0.254,0.243,0.2,0.459,0.404,0.206,0.301,0.223,0.586,0.297,0.297,0.221,0.53,0.393,1.0,0.551,0.522,0.443,0.439,0.421,0.396,0.355,0.33,0.327,0.294,0.244,0.223,0.216,0.205,0.196,0.189,0.186,0.17,0.158]
|
COD
|
2238328
|
C8H10N6O2
|
data_[H20C16N12O4]
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 [4.0630]
_cell_length_b [9.0941]
_cell_length_c [13.2300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C4N3O]
_chemical_formula_sum '[H20 C16 N12 O4]'
_cell_volume [487.3640]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0160 0.6708 0.8686 1.0
H H1 4 0.0701 0.2495 0.4638 1.0
H H2 4 0.1650 0.6064 0.7306 1.0
H H3 4 0.2791 0.6688 0.0315 1.0
H H4 4 0.3080 0.1005 0.5933 1.0
C C5 4 0.0370 0.6540 0.0240 1.0
C C6 4 0.0658 0.1015 0.5828 1.0
C C7 4 0.1936 0.0949 0.3165 1.0
C C8 4 0.2433 0.5125 0.7381 1.0
N N9 4 0.0575 0.0467 0.4014 1.0
N N10 4 0.4038 0.0377 0.1632 1.0
N N11 4 0.4568 0.5833 0.3999 1.0
O O12 4 0.2787 0.2244 0.3068 1.0
]
|
[0.283,0.533,0.296,0.363,0.217,0.432,0.229,0.374,0.316,0.47,0.509,0.267,0.611,0.467,0.389,0.506,0.32,0.361,0.587,0.436,1.0,0.26,0.221,0.21,0.206,0.161,0.139,0.138,0.135,0.131,0.13,0.128,0.127,0.119,0.11,0.107,0.095,0.092,0.09,0.089]
|
COD
|
2012374
|
C5H5ClCuN2O3
|
data_[Cu8H40C40N16Cl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.8435]
_cell_length_b [6.2038]
_cell_length_c [13.4129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH5C5N2ClO3]
_chemical_formula_sum '[Cu8 H40 C40 N16 Cl8 O24]'
_cell_volume [1510.7097]
_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
[
Cu Cu0 8 0.1156 0.0682 0.1425 1.0
H H1 8 0.0645 0.3344 0.9343 1.0
H H2 8 0.0757 0.2834 0.7695 1.0
H H3 8 0.1573 0.2919 0.3460 1.0
H H4 8 0.2185 0.3350 0.1450 1.0
H H5 8 0.2433 0.2660 0.7713 1.0
C C6 8 0.0852 0.2076 0.9179 1.0
C C7 8 0.0904 0.1744 0.8183 1.0
C C8 8 0.1376 0.1234 0.4642 1.0
C C9 8 0.1395 0.1612 0.3633 1.0
C C10 8 0.1680 0.2795 0.5516 1.0
N N11 8 0.1098 0.0583 0.9908 1.0
N N12 8 0.1159 0.0105 0.2905 1.0
Cl Cl13 8 0.0355 0.3371 0.1293 1.0
O O14 8 0.1615 0.2173 0.6395 1.0
O O15 8 0.1977 0.4455 0.5340 1.0
O O16 8 0.2232 0.2284 0.1784 1.0
]
|
[0.966,0.704,0.834,0.307,0.559,0.385,0.702,0.564,0.466,0.564,0.228,0.36,0.528,0.611,0.816,0.682,0.444,0.983,0.44,0.68,1.0,0.996,0.73,0.717,0.596,0.58,0.54,0.505,0.475,0.44,0.401,0.338,0.336,0.311,0.301,0.294,0.283,0.278,0.275,0.253]
|
COD
|
2022680
|
Rh2S3
|
data_[Rh8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.4672]
_cell_length_b [5.9854]
_cell_length_c [6.1392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Rh2S3]
_chemical_formula_sum '[Rh8 S12]'
_cell_volume [311.1310]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rh Rh0 8 0.1064 0.2513 0.0335 1.0
S S1 8 0.1517 0.3910 0.3931 1.0
S S2 4 0.0000 0.0479 0.7500 1.0
]
|
[0.401,0.233,0.616,0.689,0.735,0.389,0.776,0.323,0.518,0.959,0.851,0.669,0.424,0.717,0.932,0.821,0.826,0.95,0.713,0.758,1.0,0.982,0.939,0.932,0.849,0.811,0.728,0.661,0.635,0.476,0.432,0.382,0.38,0.376,0.351,0.318,0.314,0.291,0.279,0.269]
|
COD
|
1560932
|
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 [8.7550]
_cell_length_b [8.9780]
_cell_length_c [13.0250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1023.7294]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2775 0.1908 0.9984 1.0
P P1 4 0.0083 0.0028 0.1744 1.0
P P2 4 0.2233 0.5522 0.1632 1.0
P P3 4 0.2474 0.5476 0.8351 1.0
P P4 4 0.3131 0.7462 0.5002 1.0
P P5 4 0.4895 0.5074 0.2947 1.0
O O6 4 0.0773 0.1229 0.1138 1.0
O O7 4 0.0833 0.1149 0.8745 1.0
O O8 4 0.0864 0.5823 0.2345 1.0
O O9 4 0.1390 0.5810 0.7417 1.0
O O10 4 0.2030 0.6848 0.0866 1.0
O O11 4 0.2185 0.0905 0.3906 1.0
O O12 4 0.2233 0.6935 0.8986 1.0
O O13 4 0.2311 0.0952 0.6169 1.0
O O14 4 0.2898 0.5836 0.5014 1.0
O O15 4 0.3669 0.6006 0.2272 1.0
O O16 4 0.4121 0.1151 0.8480 1.0
O O17 4 0.4125 0.5680 0.7951 1.0
O O18 4 0.4163 0.1197 0.1510 1.0
O O19 4 0.4664 0.6847 0.0074 1.0
]
|
[0.267,0.462,0.339,0.273,0.519,0.564,0.518,0.458,0.271,0.568,0.669,0.628,0.342,0.468,0.698,0.885,0.648,0.904,0.473,0.662,1.0,0.593,0.521,0.489,0.46,0.43,0.427,0.391,0.38,0.366,0.352,0.333,0.332,0.319,0.315,0.313,0.312,0.307,0.292,0.273]
|
COD
|
2226622
|
C7H3BaNO4
|
data_[Ba8H24C56N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7570]
_cell_length_b [7.2121]
_cell_length_c [17.4547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaH3C7NO4]
_chemical_formula_sum '[Ba8 H24 C56 N8 O32]'
_cell_volume [1477.3154]
_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 0.1673 0.1464 0.6950 1.0
H H1 8 0.0701 0.1792 0.3594 1.0
H H2 8 0.1674 0.1251 0.4759 1.0
H H3 8 0.1828 0.3973 0.0245 1.0
C C4 8 0.0380 0.2113 0.4050 1.0
C C5 8 0.0531 0.2891 0.9582 1.0
C C6 8 0.0685 0.2964 0.0955 1.0
C C7 8 0.0947 0.1758 0.4755 1.0
C C8 8 0.1053 0.3203 0.8818 1.0
C C9 8 0.1129 0.3374 0.0258 1.0
C C10 8 0.1353 0.3393 0.1708 1.0
N N11 8 0.0511 0.2101 0.5426 1.0
O O12 8 0.0598 0.2342 0.8248 1.0
O O13 8 0.1304 0.2243 0.2243 1.0
O O14 8 0.1895 0.4244 0.8811 1.0
O O15 8 0.1940 0.4849 0.1735 1.0
]
|
[0.468,0.706,0.346,0.565,0.676,0.403,0.78,0.391,0.609,0.591,0.489,0.323,0.46,0.326,0.491,0.722,0.513,0.45,0.614,0.583,1.0,0.978,0.937,0.779,0.729,0.705,0.703,0.619,0.583,0.552,0.532,0.526,0.509,0.497,0.492,0.462,0.456,0.447,0.419,0.399]
|
COD
|
2238497
|
C8H12Li2N6O12
|
data_[Li2H12C8N6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1264]
_cell_length_b [8.0350]
_cell_length_c [10.0400]
_cell_angle_alpha [68.6000]
_cell_angle_beta [77.6400]
_cell_angle_gamma [85.1600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiH6C4(NO2)3]
_chemical_formula_sum '[Li2 H12 C8 N6 O12]'
_cell_volume [376.1083]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4924 0.3334 0.4828 1.0
H H1 2 0.0560 0.9880 0.8640 1.0
H H2 2 0.1290 0.4730 0.6420 1.0
H H3 2 0.1520 0.8800 0.4000 1.0
H H4 2 0.2140 0.3800 0.0470 1.0
H H5 2 0.2650 0.8190 0.2990 1.0
H H6 2 0.3180 0.3820 0.7280 1.0
C C7 2 0.2768 0.3653 0.2299 1.0
C C8 2 0.3717 0.8245 0.8843 1.0
C C9 2 0.4137 0.7950 0.0331 1.0
C C10 2 0.4959 0.7570 0.7787 1.0
N N11 2 0.1787 0.9299 0.8251 1.0
N N12 2 0.1797 0.9294 0.6916 1.0
N N13 2 0.3730 0.8237 0.6633 1.0
O O14 2 0.1527 0.4256 0.1208 1.0
O O15 2 0.2122 0.4070 0.3382 1.0
O O16 2 0.2501 0.8645 0.1082 1.0
O O17 2 0.2739 0.8057 0.3913 1.0
O O18 2 0.2900 0.4319 0.6354 1.0
O O19 2 0.3872 0.2983 0.9289 1.0
]
|
[0.33,0.508,0.437,0.685,0.394,0.302,0.665,0.398,0.332,0.428,0.325,0.197,0.366,0.294,0.465,0.303,0.312,0.437,0.772,0.564,1.0,0.252,0.191,0.188,0.179,0.151,0.15,0.144,0.132,0.132,0.127,0.115,0.109,0.109,0.099,0.097,0.093,0.088,0.083,0.078]
|
COD
|
2209256
|
C18H22O4
|
data_[H44C36O8]
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 [13.9590]
_cell_length_b [5.6790]
_cell_length_c [10.8600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C9O2]
_chemical_formula_sum '[H44 C36 O8]'
_cell_volume [821.5746]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0535 0.7103 0.8518 1.0
H H1 4 0.0791 0.1565 0.0841 1.0
H H2 4 0.1647 0.1705 0.9019 1.0
H H3 4 0.1761 0.0775 0.3491 1.0
H H4 4 0.1955 0.6609 0.1916 1.0
H H5 4 0.2684 0.2253 0.6073 1.0
H H6 4 0.2756 0.6378 0.7111 1.0
H H7 4 0.3083 0.6099 0.2663 1.0
H H8 4 0.4457 0.1385 0.1565 1.0
H H9 4 0.4772 0.0989 0.6466 1.0
H H10 4 0.4915 0.7064 0.4363 1.0
C C11 4 0.0324 0.6240 0.9118 1.0
C C12 4 0.0474 0.2040 0.5495 1.0
C C13 4 0.0816 0.0823 0.4608 1.0
C C14 4 0.1725 0.1639 0.4246 1.0
C C15 4 0.2638 0.6965 0.1965 1.0
C C16 4 0.2706 0.1295 0.5331 1.0
C C17 4 0.2822 0.6296 0.0740 1.0
C C18 4 0.3618 0.2014 0.4927 1.0
C C19 4 0.4568 0.2425 0.5994 1.0
O O20 4 0.3040 0.7269 0.5068 1.0
O O21 4 0.3575 0.2207 0.3809 1.0
]
|
[0.148,0.19,0.136,0.543,0.405,0.556,0.534,0.966,0.464,0.405,0.763,0.317,0.35,0.264,0.284,0.274,0.581,0.57,0.553,0.949,1.0,0.731,0.434,0.377,0.359,0.357,0.351,0.306,0.219,0.208,0.127,0.127,0.119,0.116,0.101,0.096,0.094,0.089,0.087,0.087]
|
COD
|
1560891
|
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 [12.9620]
_cell_length_b [8.7160]
_cell_length_c [8.9270]
_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 [1008.5438]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2228 0.6902 1.0
P P1 8 0.1652 0.2632 0.0493 1.0
P P2 4 0.0000 0.1852 0.2550 1.0
P P3 4 0.1721 0.5000 0.5000 1.0
P P4 4 0.2021 0.0000 0.5000 1.0
O O5 8 0.0934 0.2858 0.1879 1.0
O O6 8 0.1122 0.2730 0.9044 1.0
O O7 8 0.1165 0.4186 0.6201 1.0
O O8 8 0.1481 0.0855 0.6178 1.0
O O9 8 0.2194 0.1096 0.0865 1.0
O O10 8 0.2479 0.3873 0.0829 1.0
O O11 4 0.0000 0.0328 0.1879 1.0
O O12 4 0.0000 0.2082 0.4166 1.0
]
|
[0.273,0.318,0.417,0.449,0.677,0.221,0.478,0.712,0.753,0.872,1.0,0.746,0.583,0.345,0.675,0.891,0.487,0.219,0.401,0.269,1.0,0.8,0.689,0.565,0.561,0.54,0.539,0.486,0.47,0.459,0.451,0.418,0.395,0.367,0.35,0.344,0.279,0.273,0.262,0.256]
|
COD
|
2215438
|
C8H16N2O2
|
data_[H32C16N4O4]
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 [4.7758]
_cell_length_b [10.9093]
_cell_length_c [10.9329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C4NO]
_chemical_formula_sum '[H32 C16 N4 O4]'
_cell_volume [516.7766]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0795 0.6982 0.0699 1.0
H H1 4 0.0798 0.6858 0.2827 1.0
H H2 4 0.1298 0.5630 0.1233 1.0
H H3 4 0.2098 0.5428 0.4368 1.0
H H4 4 0.2326 0.6304 0.7264 1.0
H H5 4 0.4107 0.6404 0.1281 1.0
H H6 4 0.4285 0.1783 0.7267 1.0
H H7 4 0.4368 0.6551 0.8796 1.0
C C8 4 0.2186 0.6435 0.1365 1.0
C C9 4 0.2742 0.6882 0.2727 1.0
C C10 4 0.3891 0.6823 0.7895 1.0
C C11 4 0.4943 0.1075 0.1219 1.0
N N12 4 0.4008 0.5388 0.4509 1.0
O O13 4 0.2199 0.1026 0.1015 1.0
]
|
[0.225,0.248,0.218,0.134,0.338,0.269,0.245,0.418,0.402,0.468,0.351,0.231,0.206,0.508,0.472,0.468,0.339,0.343,0.225,0.477,1.0,0.675,0.589,0.564,0.556,0.524,0.393,0.389,0.352,0.272,0.254,0.226,0.224,0.222,0.204,0.2,0.198,0.177,0.177,0.155]
|
COD
|
2221754
|
C7H5NO4
|
data_[H10C14N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0147]
_cell_length_b [7.5270]
_cell_length_c [10.6200]
_cell_angle_alpha [69.4100]
_cell_angle_beta [86.0700]
_cell_angle_gamma [71.0100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C7NO4]
_chemical_formula_sum '[H10 C14 N2 O8]'
_cell_volume [354.3520]
_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 0.0073 0.4941 0.1497 1.0
H H1 2 0.2210 0.3780 0.5040 1.0
H H2 2 0.3096 0.2375 0.0853 1.0
H H3 2 0.3219 0.5714 0.6933 1.0
H H4 2 0.3386 0.8920 0.5922 1.0
C C5 2 0.0025 0.6352 0.8123 1.0
C C6 2 0.0188 0.2327 0.6144 1.0
C C7 2 0.0287 0.0235 0.6923 1.0
C C8 2 0.1584 0.0231 0.2067 1.0
C C9 2 0.1776 0.2123 0.1492 1.0
C C10 2 0.1971 0.6751 0.7172 1.0
C C11 2 0.2084 0.8673 0.6572 1.0
N N12 2 0.3358 0.8712 0.1519 1.0
O O13 2 0.1917 0.6238 0.3942 1.0
O O14 2 0.2210 0.7853 0.1079 1.0
O O15 2 0.2483 0.2482 0.5512 1.0
O O16 2 0.4118 0.1514 0.8517 1.0
]
|
[0.262,0.333,0.296,0.415,0.38,0.431,0.402,0.411,0.283,0.208,0.536,0.297,0.609,0.319,0.491,0.147,0.198,0.357,0.146,0.376,1.0,0.685,0.488,0.434,0.386,0.346,0.281,0.264,0.263,0.25,0.232,0.216,0.212,0.205,0.173,0.168,0.151,0.144,0.143,0.139]
|
COD
|
2018645
|
C8H4O4Zn
|
data_[Zn4H16C32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5752]
_cell_length_b [5.2925]
_cell_length_c [13.9229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH4(C2O)4]
_chemical_formula_sum '[Zn4 H16 C32 O16]'
_cell_volume [736.4533]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4463 0.0260 0.6258 1.0
H H1 4 0.0038 0.5285 0.8446 1.0
H H2 4 0.0292 0.2279 0.4836 1.0
H H3 4 0.1426 0.0199 0.2479 1.0
H H4 4 0.1922 0.5362 0.5260 1.0
C C5 4 0.0698 0.0956 0.3614 1.0
C C6 4 0.0847 0.2492 0.4445 1.0
C C7 4 0.1524 0.1254 0.3034 1.0
C C8 4 0.1819 0.0658 0.9695 1.0
C C9 4 0.2503 0.1876 0.8272 1.0
C C10 4 0.2650 0.0308 0.9103 1.0
C C11 4 0.3335 0.1631 0.7585 1.0
C C12 4 0.3658 0.6781 0.4391 1.0
O O13 4 0.2929 0.0263 0.6816 1.0
O O14 4 0.3575 0.6684 0.0045 1.0
O O15 4 0.4382 0.2071 0.2747 1.0
O O16 4 0.4502 0.6864 0.3928 1.0
]
|
[0.403,0.186,0.234,0.274,0.277,0.952,0.457,0.852,0.646,0.414,0.864,0.356,0.487,0.576,0.652,0.81,0.431,0.744,0.333,0.653,1.0,0.865,0.599,0.563,0.554,0.47,0.455,0.446,0.416,0.414,0.411,0.401,0.383,0.372,0.368,0.364,0.361,0.348,0.343,0.32]
|
COD
|
2216679
|
C16H12Cl4N2
|
data_[H24C32N4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5695]
_cell_length_b [12.0686]
_cell_length_c [10.6436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8NCl2]
_chemical_formula_sum '[H24 C32 N4 Cl8]'
_cell_volume [819.9179]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1471 0.0857 0.5751 1.0
H H1 4 0.1981 0.6802 0.3979 1.0
H H2 4 0.2004 0.5277 0.0303 1.0
H H3 4 0.2111 0.0964 0.7913 1.0
H H4 4 0.2491 0.7434 0.6188 1.0
H H5 4 0.3161 0.6201 0.8049 1.0
C C6 4 0.1131 0.0074 0.5600 1.0
C C7 4 0.1995 0.0210 0.8037 1.0
C C8 4 0.2259 0.6297 0.4724 1.0
C C9 4 0.2362 0.5169 0.4476 1.0
C C10 4 0.2560 0.6679 0.6047 1.0
C C11 4 0.2783 0.0555 0.0611 1.0
C C12 4 0.2960 0.5945 0.7157 1.0
C C13 4 0.3063 0.0179 0.1940 1.0
N N14 4 0.1538 0.5420 0.1979 1.0
Cl Cl15 4 0.2955 0.1968 0.0400 1.0
Cl Cl16 4 0.3523 0.1092 0.3337 1.0
]
|
[0.28,0.594,0.314,0.383,0.381,0.347,0.28,0.697,0.571,0.325,0.573,0.611,0.524,0.314,0.274,0.449,0.546,0.342,0.416,0.392,1.0,0.268,0.198,0.177,0.162,0.159,0.153,0.14,0.138,0.133,0.126,0.123,0.122,0.116,0.116,0.111,0.111,0.103,0.103,0.094]
|
COD
|
2219457
|
As2BaCo2O8
|
data_[Ba3Co6As6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0070]
_cell_length_b [5.0070]
_cell_length_c [23.4910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BaCo2(AsO4)2]
_chemical_formula_sum '[Ba3 Co6 As6 O24]'
_cell_volume [510.0201]
_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
[
Ba Ba0 3 0.0000 0.0000 0.0000 1.0
Co Co1 6 0.0000 0.0000 0.1701 1.0
As As2 6 0.0000 0.0000 0.4253 1.0
O O3 18 0.0042 0.6545 0.2186 1.0
O O4 6 0.0000 0.0000 0.3548 1.0
]
|
[0.729,0.625,0.655,0.666,0.747,0.777,0.311,0.894,0.907,0.419,0.724,0.804,0.625,0.381,0.886,0.512,0.789,0.375,0.769,0.922,1.0,0.9,0.734,0.412,0.28,0.217,0.181,0.1,0.094,0.092,0.072,0.067,0.042,0.028,0.027,0.013,0.012,0.01,0.008,0.007]
|
COD
|
2226536
|
C18H14N2O4Zn
|
data_[Zn4H56C72N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.0540]
_cell_length_b [6.2990]
_cell_length_c [14.7610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH14C18(NO2)2]
_chemical_formula_sum '[Zn4 H56 C72 N8 O16]'
_cell_volume [1734.8675]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.3935 0.2500 1.0
H H1 8 0.0249 0.0258 0.8535 1.0
H H2 8 0.0332 0.2612 0.5809 1.0
H H3 8 0.1359 0.3783 0.2115 1.0
H H4 8 0.1460 0.1720 0.5784 1.0
H H5 8 0.1570 0.0972 0.8691 1.0
H H6 8 0.1971 0.1532 0.1447 1.0
H H7 8 0.2410 0.3996 0.5457 1.0
C C8 8 0.0209 0.0111 0.1462 1.0
C C9 8 0.0551 0.1297 0.6069 1.0
C C10 8 0.1145 0.2473 0.1839 1.0
C C11 8 0.1214 0.0777 0.6057 1.0
C C12 8 0.1237 0.4997 0.8940 1.0
C C13 8 0.1514 0.1135 0.1447 1.0
C C14 8 0.1890 0.3689 0.9488 1.0
C C15 8 0.1947 0.1594 0.9221 1.0
C C16 8 0.2447 0.4579 0.0271 1.0
N N17 8 0.0494 0.1981 0.1842 1.0
O O18 8 0.0742 0.4041 0.8246 1.0
O O19 8 0.1209 0.3122 0.4150 1.0
]
|
[0.724,0.498,0.379,0.897,0.231,0.736,0.894,0.252,0.635,0.35,0.728,0.35,0.638,0.471,0.846,0.798,0.826,0.412,0.798,0.548,1.0,0.928,0.771,0.577,0.453,0.435,0.344,0.335,0.318,0.28,0.263,0.246,0.245,0.187,0.174,0.157,0.156,0.155,0.149,0.148]
|
COD
|
2225910
|
C2H5N3O3
|
data_[H20C8N12O12]
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 [Cc]
_cell_length_a [9.3968]
_cell_length_b [3.6728]
_cell_length_c [12.7510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H5C2(NO)3]
_chemical_formula_sum '[H20 C8 N12 O12]'
_cell_volume [437.9710]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0534 0.3113 0.5371 1.0
H H1 4 0.1295 0.2036 0.7194 1.0
H H2 4 0.1479 0.4304 0.0880 1.0
H H3 4 0.2695 0.1604 0.3732 1.0
H H4 4 0.4139 0.3031 0.5456 1.0
C C5 4 0.4385 0.1472 0.2408 1.0
C C6 4 0.4570 0.3290 0.3492 1.0
N N7 4 0.0546 0.3238 0.6907 1.0
N N8 4 0.0578 0.4881 0.5899 1.0
N N9 4 0.3439 0.2829 0.4018 1.0
O O10 4 0.0674 0.0033 0.8820 1.0
O O11 4 0.3288 0.0094 0.7077 1.0
O O12 4 0.3428 0.4275 0.5016 1.0
]
|
[0.461,0.434,0.475,0.892,0.595,0.673,0.695,0.573,0.695,0.624,0.438,0.932,0.312,0.831,0.771,0.303,0.73,0.335,0.746,0.825,1.0,0.542,0.47,0.386,0.357,0.35,0.254,0.185,0.165,0.141,0.139,0.127,0.111,0.101,0.092,0.092,0.089,0.083,0.079,0.076]
|
COD
|
2107291
|
BV
|
data_[V4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0616]
_cell_length_b [8.0495]
_cell_length_c [2.9733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [VB]
_chemical_formula_sum '[V4 B4]'
_cell_volume [73.2750]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.1475 0.2500 1.0
B B1 4 0.0000 0.4376 0.2500 1.0
]
|
[0.694,0.5,0.871,0.611,0.891,0.488,0.818,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.976,0.941,0.895,0.761,0.52,0.374,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2104989
|
AlF6H12N3
|
data_[Al4H47.36N12F24.24]
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
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9378]
_cell_length_b [8.9378]
_cell_length_c [8.9378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Al4H47.36N12F24.24]
_chemical_formula_sum '[Al4 H47.36 N12 F24.24]'
_cell_volume [713.9896]
_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
[
Al Al0 4 0.0000 0.0000 0.0000 1.0
H H1 96 0.0192 0.0192 0.5960 0.13
H H2 96 0.1846 0.1846 0.7966 0.24
H H3 32 0.0570 0.0570 0.4430 0.12
H H4 32 0.2034 0.2034 0.2034 0.25
N N5 32 0.2406 0.2406 0.2594 0.25
N N6 4 0.0000 0.0000 0.5000 1.0
F F7 24 0.0000 0.0000 0.1971 0.33
F F8 96 0.0000 0.0525 0.1925 0.17
]
|
[0.448,0.386,0.191,0.314,0.221,0.648,0.591,0.734,0.692,0.815,0.555,0.892,0.844,0.681,0.591,0.921,0.504,0.765,0.49,0.854,1.0,0.332,0.313,0.311,0.3,0.265,0.195,0.168,0.141,0.127,0.09,0.08,0.072,0.053,0.04,0.035,0.033,0.032,0.032,0.031]
|
COD
|
2015044
|
C8H20BNaO4
|
data_[Na2B2H40C16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.6330]
_cell_length_b [15.2720]
_cell_length_c [5.7440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [NaBH20(C2O)4]
_chemical_formula_sum '[Na2 B2 H40 C16 O8]'
_cell_volume [669.5848]
_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 0.0000 0.0000 0.7432 1.0
B B1 2 0.0000 0.0000 0.2435 1.0
H H2 4 0.0495 0.3260 0.5684 1.0
H H3 4 0.0835 0.1782 0.2341 1.0
H H4 4 0.1009 0.3990 0.3807 1.0
H H5 4 0.1242 0.6339 0.0528 1.0
H H6 4 0.1456 0.4558 0.7541 1.0
H H7 4 0.1544 0.7277 0.9354 1.0
H H8 4 0.2167 0.1944 0.8635 1.0
H H9 4 0.2298 0.8747 0.1821 1.0
H H10 4 0.2329 0.3201 0.4342 1.0
H H11 4 0.2417 0.1159 0.3136 1.0
C C12 4 0.1462 0.3600 0.5020 1.0
C C13 4 0.1704 0.1349 0.1787 1.0
C C14 4 0.2126 0.6763 0.0024 1.0
C C15 4 0.2310 0.4134 0.6900 1.0
O O16 4 0.0828 0.0618 0.0814 1.0
O O17 4 0.1237 0.9586 0.4048 1.0
]
|
[0.318,0.215,0.259,0.43,0.144,0.644,0.778,0.687,0.436,0.659,0.259,0.233,0.935,0.559,0.369,0.44,0.776,0.735,0.677,0.45,1.0,0.963,0.838,0.806,0.72,0.504,0.418,0.406,0.386,0.342,0.339,0.327,0.319,0.3,0.298,0.242,0.234,0.215,0.208,0.202]
|
COD
|
2018032
|
C8H8Br2
|
data_[H16C16Br4]
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 [6.2597]
_cell_length_b [10.4820]
_cell_length_c [8.3137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.0562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C4Br]
_chemical_formula_sum '[H16 C16 Br4]'
_cell_volume [417.5314]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1187 0.6613 0.3065 1.0
H H1 4 0.1401 0.5694 0.4701 1.0
H H2 4 0.1483 0.6064 0.9696 1.0
H H3 4 0.2107 0.5156 0.3288 1.0
C C4 4 0.0912 0.5739 0.3321 1.0
C C5 4 0.2146 0.0357 0.3383 1.0
C C6 4 0.2895 0.5622 0.9804 1.0
C C7 4 0.4331 0.0958 0.3630 1.0
Br Br8 4 0.3554 0.2309 0.1794 1.0
]
|
[0.383,0.387,0.377,0.373,0.488,0.32,0.226,0.644,0.244,0.699,0.5,0.352,0.649,0.522,0.563,0.809,0.694,0.343,0.513,0.57,1.0,0.566,0.474,0.469,0.43,0.414,0.392,0.378,0.361,0.36,0.359,0.356,0.355,0.354,0.352,0.349,0.311,0.301,0.297,0.285]
|
COD
|
2220847
|
C16H28CuN2O10
|
data_[Cu2H56C32N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6390]
_cell_length_b [7.9749]
_cell_length_c [10.9580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuH28C16(NO5)2]
_chemical_formula_sum '[Cu2 H56 C32 N4 O20]'
_cell_volume [1094.9411]
_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 8 0.0934 0.1585 0.0841 1.0
H H2 8 0.0955 0.4017 0.3987 1.0
H H3 8 0.1042 0.1620 0.2349 1.0
H H4 8 0.1559 0.4031 0.6476 1.0
H H5 8 0.1892 0.4120 0.8738 1.0
H H6 8 0.1903 0.2570 0.1944 1.0
H H7 4 0.1636 0.5000 0.3358 1.0
H H8 4 0.2270 0.0000 0.0290 1.0
C C9 8 0.0966 0.0975 0.7552 1.0
C C10 8 0.1438 0.1585 0.1773 1.0
C C11 4 0.1381 0.5000 0.4058 1.0
C C12 4 0.1996 0.5000 0.6549 1.0
C C13 4 0.2114 0.0000 0.2061 1.0
C C14 4 0.2312 0.5000 0.5375 1.0
N N15 4 0.2314 0.5000 0.8880 1.0
O O16 8 0.0527 0.1644 0.6415 1.0
O O17 8 0.1388 0.1726 0.8620 1.0
O O18 4 0.1771 0.0000 0.4527 1.0
]
|
[0.964,0.295,0.385,0.823,0.634,0.473,0.274,0.655,0.547,0.422,0.857,0.481,0.443,0.337,0.318,0.546,0.523,0.905,0.596,0.977,1.0,0.898,0.663,0.625,0.622,0.608,0.551,0.54,0.516,0.5,0.495,0.481,0.474,0.473,0.471,0.469,0.462,0.454,0.448,0.431]
|
COD
|
2242387
|
C9H5Br2NO2
|
data_[H20C36Br8N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9233]
_cell_length_b [13.5540]
_cell_length_c [19.0796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C9Br2NO2]
_chemical_formula_sum '[H20 C36 Br8 N4 O8]'
_cell_volume [992.9099]
_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
[
H H0 4 0.1170 0.0665 0.5766 1.0
H H1 4 0.2062 0.6255 0.9046 1.0
H H2 4 0.2312 0.0983 0.9808 1.0
H H3 4 0.2704 0.5253 0.9498 1.0
H H4 4 0.3389 0.6853 0.1360 1.0
C C5 4 0.0244 0.2240 0.4989 1.0
C C6 4 0.0425 0.0605 0.8772 1.0
C C7 4 0.0437 0.7153 0.5684 1.0
C C8 4 0.0972 0.1211 0.9366 1.0
C C9 4 0.1273 0.5850 0.9408 1.0
C C10 4 0.1568 0.5930 0.6880 1.0
C C11 4 0.2428 0.7499 0.1328 1.0
C C12 4 0.2686 0.0200 0.2968 1.0
C C13 4 0.2978 0.6887 0.6922 1.0
Br Br14 4 0.2372 0.5669 0.3840 1.0
Br Br15 4 0.4383 0.2331 0.7197 1.0
N N16 4 0.2167 0.5321 0.7474 1.0
O O17 4 0.1601 0.6410 0.0068 1.0
O O18 4 0.2239 0.2499 0.5527 1.0
]
|
[0.296,0.443,0.389,0.298,0.296,0.298,0.257,0.527,0.339,0.283,0.643,0.368,0.292,0.607,0.46,0.31,0.275,0.311,0.46,0.527,1.0,0.836,0.795,0.712,0.595,0.56,0.46,0.398,0.359,0.335,0.33,0.329,0.317,0.315,0.314,0.297,0.293,0.285,0.279,0.277]
|
COD
|
2108124
|
C10H8O8Zn
|
data_[Zn4H32C40O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.3546]
_cell_length_b [5.8885]
_cell_length_c [11.9905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH8(C5O4)2]
_chemical_formula_sum '[Zn4 H32 C40 O32]'
_cell_volume [1065.0594]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.1466 0.2500 1.0
H H1 8 0.0121 0.4850 0.1230 1.0
H H2 8 0.0368 0.2950 0.0740 1.0
H H3 8 0.1428 0.0941 0.6036 1.0
H H4 8 0.2250 0.2542 0.1929 1.0
C C5 8 0.0994 0.1918 0.8669 1.0
C C6 8 0.1748 0.3487 0.8886 1.0
C C7 8 0.1991 0.0464 0.5959 1.0
C C8 8 0.2453 0.1488 0.1459 1.0
C C9 8 0.2457 0.3506 0.4655 1.0
O O10 8 0.0301 0.2326 0.9059 1.0
O O11 8 0.0362 0.3477 0.1341 1.0
O O12 8 0.1088 0.0191 0.8064 1.0
O O13 8 0.1679 0.4669 0.4572 1.0
]
|
[0.747,0.329,0.395,0.618,0.594,0.759,0.399,0.622,0.821,0.588,0.46,0.664,0.807,0.924,0.543,0.936,0.999,0.665,0.943,0.834,1.0,0.923,0.771,0.646,0.637,0.633,0.611,0.507,0.502,0.497,0.49,0.469,0.419,0.412,0.383,0.343,0.328,0.319,0.31,0.307]
|
COD
|
1529466
|
Ca11O28P7
|
data_[Ca66P42O168]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.4414]
_cell_length_b [10.4414]
_cell_length_c [37.4208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ca11(PO4)7]
_chemical_formula_sum '[Ca66 P42 O168]'
_cell_volume [3533.1426]
_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
[
Ca Ca0 18 0.0585 0.5237 0.8340 1.0
Ca Ca1 18 0.0622 0.5177 0.7289 1.0
Ca Ca2 18 0.1780 0.3805 0.4674 1.0
Ca Ca3 6 0.0000 0.0000 0.2347 1.0
Ca Ca4 6 0.0000 0.0000 0.4161 1.0
P P5 18 0.0219 0.4892 0.0355 1.0
P P6 18 0.1602 0.3490 0.2663 1.0
P P7 6 0.0000 0.0000 0.0000 1.0
O O8 18 0.0091 0.2444 0.8585 1.0
O O9 18 0.0308 0.3977 0.2819 1.0
O O10 18 0.0612 0.4905 0.0762 1.0
O O11 18 0.0638 0.3949 0.0146 1.0
O O12 18 0.0831 0.9021 0.7794 1.0
O O13 18 0.1238 0.6874 0.2862 1.0
O O14 18 0.1549 0.0058 0.4781 1.0
O O15 18 0.1693 0.3707 0.2285 1.0
O O16 18 0.1796 0.0897 0.1947 1.0
O O17 6 0.0000 0.0000 0.0356 1.0
]
|
[0.821,0.242,0.875,0.596,0.304,0.781,0.72,0.573,0.594,0.534,0.42,0.494,0.785,0.792,0.705,0.598,0.494,0.604,0.921,0.487,1.0,0.929,0.631,0.436,0.405,0.344,0.268,0.263,0.256,0.242,0.242,0.226,0.222,0.21,0.208,0.208,0.201,0.201,0.186,0.181]
|
COD
|
2103587
|
Mo2O8Zr
|
data_[Zr2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8256]
_cell_length_b [5.9898]
_cell_length_c [5.3115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(MoO4)2]
_chemical_formula_sum '[Zr2 Mo4 O16]'
_cell_volume [312.1578]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.0000 0.0000 1.0
Mo Mo1 4 0.1692 0.5000 0.6877 1.0
O O2 8 0.1112 0.2480 0.8500 1.0
O O3 4 0.1248 0.5000 0.3880 1.0
O O4 4 0.1301 0.0000 0.2560 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
|
2222719
|
C3H8ClNO2
|
data_[H32C12N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3520]
_cell_length_b [12.5050]
_cell_length_c [5.6369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C3NClO2]
_chemical_formula_sum '[H32 C12 N4 Cl4 O8]'
_cell_volume [580.2590]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1348 0.1161 0.4573 1.0
H H1 4 0.1603 0.6135 0.4720 1.0
H H2 4 0.2163 0.1944 0.6682 1.0
H H3 4 0.2166 0.5155 0.6498 1.0
H H4 4 0.2733 0.0723 0.6660 1.0
H H5 4 0.3548 0.7167 0.7085 1.0
H H6 4 0.4105 0.6225 0.8610 1.0
H H7 4 0.4317 0.6246 0.6046 1.0
C C8 4 0.0913 0.6308 0.8033 1.0
C C9 4 0.1805 0.1209 0.6290 1.0
C C10 4 0.2053 0.5942 0.6404 1.0
N N11 4 0.3659 0.6443 0.7103 1.0
Cl Cl12 4 0.4743 0.1164 0.2463 1.0
O O13 4 0.0566 0.0911 0.7714 1.0
O O14 4 0.1299 0.6866 0.9754 1.0
]
|
[0.488,0.333,0.157,0.238,0.285,0.393,0.516,0.546,0.567,0.615,0.769,0.404,0.848,0.825,0.484,0.616,0.476,0.559,0.586,0.519,1.0,0.507,0.38,0.343,0.289,0.278,0.271,0.248,0.229,0.208,0.198,0.188,0.178,0.177,0.169,0.165,0.158,0.139,0.138,0.129]
|
COD
|
2241032
|
C8H5Br3FNO
|
data_[H20C32Br12N4O4F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.9830]
_cell_length_b [6.1095]
_cell_length_c [10.1508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8Br3NOF]
_chemical_formula_sum '[H20 C32 Br12 N4 O4 F4]'
_cell_volume [1035.6369]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0586 0.0570 0.8199 1.0
H H1 4 0.0906 0.0684 0.4338 1.0
H H2 4 0.1591 0.0233 0.6919 1.0
H H3 4 0.1916 0.1037 0.3067 1.0
H H4 4 0.2647 0.6776 0.1398 1.0
C C5 4 0.0669 0.7482 0.8865 1.0
C C6 4 0.0853 0.5751 0.3166 1.0
C C7 4 0.1047 0.5494 0.8849 1.0
C C8 4 0.1452 0.5959 0.2399 1.0
C C9 4 0.1648 0.5287 0.8084 1.0
C C10 4 0.1844 0.7042 0.7352 1.0
C C11 4 0.2805 0.5190 0.6156 1.0
C C12 4 0.3555 0.5612 0.5503 1.0
Br Br13 4 0.3419 0.1012 0.8847 1.0
Br Br14 4 0.3765 0.6350 0.0141 1.0
Br Br15 4 0.4463 0.0564 0.1742 1.0
N N16 4 0.2464 0.6979 0.6599 1.0
O O17 4 0.2596 0.1693 0.1281 1.0
F F18 4 0.0074 0.7332 0.4596 1.0
]
|
[0.685,0.509,0.218,0.272,0.509,0.687,0.367,0.318,0.544,0.27,0.611,0.709,0.59,0.393,0.766,0.489,0.536,0.449,0.604,0.528,1.0,0.942,0.812,0.731,0.691,0.641,0.622,0.611,0.579,0.546,0.531,0.497,0.488,0.485,0.466,0.455,0.449,0.44,0.431,0.391]
|
COD
|
2011854
|
CdO6PtSr3
|
data_[Sr18Cd6Pt6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.6413]
_cell_length_b [9.6413]
_cell_length_c [11.5935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3CdPtO6]
_chemical_formula_sum '[Sr18 Cd6 Pt6 O36]'
_cell_volume [933.2895]
_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
[
Sr Sr0 18 0.0000 0.3637 0.2500 1.0
Cd Cd1 6 0.0000 0.0000 0.2500 1.0
Pt Pt2 6 0.0000 0.0000 0.0000 1.0
O O3 36 0.0230 0.1789 0.3938 1.0
]
|
[0.443,0.956,0.683,0.838,0.838,0.326,0.909,0.64,0.956,0.785,0.56,0.835,0.675,0.683,0.942,0.329,0.64,0.942,0.56,0.934,1.0,0.643,0.456,0.424,0.249,0.248,0.237,0.205,0.176,0.161,0.151,0.103,0.097,0.076,0.071,0.069,0.064,0.018,0.015,0.011]
|
COD
|
2213893
|
C8H8O4
|
data_[H32C32O16]
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 [8.6550]
_cell_length_b [5.2531]
_cell_length_c [16.2401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C2O]
_chemical_formula_sum '[H32 C32 O16]'
_cell_volume [729.3093]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0065 0.1832 0.9586 1.0
H H1 4 0.0231 0.0486 0.2470 1.0
H H2 4 0.1319 0.0119 0.6190 1.0
H H3 4 0.2645 0.6483 0.7516 1.0
H H4 4 0.2772 0.0601 0.8387 1.0
H H5 4 0.3642 0.0207 0.5624 1.0
H H6 4 0.3704 0.2028 0.9187 1.0
H H7 4 0.4964 0.6630 0.6934 1.0
C C8 4 0.1762 0.0095 0.9444 1.0
C C9 4 0.1762 0.1682 0.1897 1.0
C C10 4 0.2059 0.1440 0.6340 1.0
C C11 4 0.2843 0.5225 0.7126 1.0
C C12 4 0.3139 0.0446 0.8993 1.0
C C13 4 0.3436 0.1494 0.6003 1.0
C C14 4 0.4226 0.5306 0.6784 1.0
C C15 4 0.4514 0.1560 0.1221 1.0
O O16 4 0.0372 0.1841 0.2217 1.0
O O17 4 0.0785 0.2000 0.9298 1.0
O O18 4 0.1593 0.6735 0.4886 1.0
O O19 4 0.4154 0.6660 0.4150 1.0
]
|
[0.667,0.705,0.181,0.67,0.261,0.372,0.637,0.533,0.595,0.618,0.539,0.452,0.3,0.372,0.727,0.471,0.907,0.987,0.979,0.457,1.0,0.926,0.633,0.631,0.615,0.59,0.576,0.566,0.511,0.477,0.455,0.454,0.43,0.419,0.366,0.352,0.349,0.344,0.34,0.338]
|
COD
|
2012951
|
C12H18N8O2
|
data_[H36C24N16O4]
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 [10.0505]
_cell_length_b [4.9326]
_cell_length_c [15.4663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C6N4O]
_chemical_formula_sum '[H36 C24 N16 O4]'
_cell_volume [733.6149]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0224 0.1618 0.2322 1.0
H H1 4 0.0914 0.2347 0.9711 1.0
H H2 4 0.1313 0.5109 0.1496 1.0
H H3 4 0.1719 0.1697 0.2800 1.0
H H4 4 0.1925 0.0485 0.5267 1.0
H H5 4 0.2895 0.5695 0.5058 1.0
H H6 4 0.2904 0.1569 0.9362 1.0
H H7 4 0.3239 0.7342 0.2674 1.0
H H8 4 0.4589 0.5261 0.6702 1.0
C C9 4 0.1516 0.1520 0.1059 1.0
C C10 4 0.1745 0.2397 0.5201 1.0
C C11 4 0.2959 0.1227 0.9983 1.0
C C12 4 0.3888 0.7385 0.8260 1.0
C C13 4 0.4855 0.5785 0.9584 1.0
C C14 4 0.4930 0.1186 0.1410 1.0
N N15 4 0.0998 0.2358 0.7448 1.0
N N16 4 0.1283 0.1660 0.6631 1.0
N N17 4 0.3743 0.5492 0.8876 1.0
N N18 4 0.4300 0.2194 0.0561 1.0
O O19 4 0.1522 0.5937 0.6208 1.0
]
|
[0.427,0.427,0.621,0.24,0.19,0.45,0.678,0.418,0.859,0.277,0.225,0.582,0.374,0.873,0.746,0.915,0.471,0.243,0.322,0.133,1.0,0.615,0.546,0.469,0.448,0.37,0.355,0.311,0.303,0.284,0.243,0.243,0.236,0.233,0.193,0.184,0.147,0.14,0.133,0.133]
|
COD
|
2020805
|
H4MgNa2O10Se2
|
data_[Na2Mg1H4Se2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5560]
_cell_length_b [5.9230]
_cell_length_c [7.2240]
_cell_angle_alpha [108.3600]
_cell_angle_beta [99.0700]
_cell_angle_gamma [106.6300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2MgH4(SeO5)2]
_chemical_formula_sum '[Na2 Mg1 H4 Se2 O10]'
_cell_volume [208.0102]
_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
[
Na Na0 2 0.3343 0.2098 0.7524 1.0
Mg Mg1 1 0.0000 0.5000 0.5000 1.0
H H2 2 0.0600 0.6300 0.2100 1.0
H H3 2 0.1250 0.5880 0.8670 1.0
Se Se4 2 0.3384 0.1672 0.2599 1.0
O O5 2 0.0653 0.4580 0.7693 1.0
O O6 2 0.1053 0.1752 0.3768 1.0
O O7 2 0.2829 0.8670 0.1244 1.0
O O8 2 0.3541 0.3371 0.1210 1.0
O O9 2 0.3862 0.7380 0.5643 1.0
]
|
[0.315,0.706,0.596,0.3,0.358,0.366,0.339,0.636,0.581,0.524,0.456,0.57,0.501,0.471,0.275,0.274,0.377,0.702,0.287,0.748,1.0,0.767,0.723,0.721,0.714,0.684,0.655,0.613,0.557,0.554,0.532,0.521,0.48,0.443,0.439,0.433,0.432,0.427,0.418,0.391]
|
COD
|
2226185
|
C6H5Cl2NaO4S
|
data_[Na4H20C24S4Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [17.2461]
_cell_length_b [5.4568]
_cell_length_c [10.7178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH5C6S(ClO2)2]
_chemical_formula_sum '[Na4 H20 C24 S4 Cl8 O16]'
_cell_volume [968.6361]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0815 0.5946 0.2212 1.0
H H1 4 0.0610 0.6420 0.9041 1.0
H H2 4 0.0771 0.0400 0.3467 1.0
H H3 4 0.2667 0.1916 0.7514 1.0
H H4 4 0.4032 0.6677 0.1199 1.0
H H5 4 0.4688 0.5921 0.7967 1.0
C C6 4 0.2534 0.0313 0.1208 1.0
C C7 4 0.2934 0.1786 0.2251 1.0
C C8 4 0.2956 0.6583 0.5813 1.0
C C9 4 0.3737 0.1292 0.2893 1.0
C C10 4 0.3759 0.7047 0.6467 1.0
C C11 4 0.4153 0.5610 0.7519 1.0
S S12 4 0.1482 0.0815 0.0486 1.0
Cl Cl13 4 0.2512 0.6560 0.9503 1.0
Cl Cl14 4 0.4217 0.1925 0.9230 1.0
O O15 4 0.0488 0.5724 0.8410 1.0
O O16 4 0.1093 0.6458 0.5704 1.0
O O17 4 0.1279 0.2106 0.6161 1.0
O O18 4 0.1381 0.1272 0.9108 1.0
]
|
[0.432,0.586,0.384,0.297,0.789,0.571,0.36,0.764,0.29,0.891,0.806,0.772,0.677,0.861,0.25,0.282,0.52,0.474,0.842,0.586,1.0,0.877,0.874,0.795,0.723,0.671,0.655,0.63,0.536,0.52,0.466,0.458,0.443,0.437,0.434,0.411,0.41,0.374,0.364,0.347]
|
COD
|
2209352
|
C4H5MnNO4
|
data_[Mn8H40C32N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.3923]
_cell_length_b [9.4570]
_cell_length_c [15.0230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [MnH5C4NO4]
_chemical_formula_sum '[Mn8 H40 C32 N8 O32]'
_cell_volume [1192.3151]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.1003 0.0539 0.8991 1.0
H H1 8 0.0201 0.2051 0.3095 1.0
H H2 8 0.0305 0.6099 0.0646 1.0
H H3 8 0.1784 0.7442 0.7696 1.0
H H4 8 0.2024 0.6244 0.1045 1.0
H H5 8 0.2278 0.1858 0.6872 1.0
C C6 8 0.1105 0.6773 0.0840 1.0
C C7 8 0.1375 0.5338 0.7481 1.0
C C8 8 0.1589 0.7312 0.5057 1.0
C C9 8 0.1705 0.6834 0.7178 1.0
N N10 8 0.0463 0.7388 0.6581 1.0
O O11 8 0.0467 0.0423 0.2018 1.0
O O12 8 0.0989 0.6076 0.5012 1.0
O O13 8 0.2051 0.0103 0.3173 1.0
O O14 8 0.2489 0.2199 0.9495 1.0
]
|
[0.326,0.644,0.469,0.17,0.685,0.423,0.395,0.542,0.496,0.54,0.204,0.479,0.48,0.436,0.59,0.411,0.723,0.621,0.634,0.658,1.0,0.614,0.542,0.507,0.488,0.482,0.477,0.427,0.394,0.38,0.352,0.351,0.347,0.335,0.332,0.329,0.309,0.306,0.297,0.288]
|
COD
|
2006866
|
C8H12Br4CuN6
|
data_[Cu2H24C16Br8N12]
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
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 [7.2590]
_cell_length_b [13.7570]
_cell_length_c [7.3770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH12C8(Br2N3)2]
_chemical_formula_sum '[Cu2 H24 C16 Br8 N12]'
_cell_volume [725.7790]
_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 0.0000 1.0
H H1 4 0.0830 0.2130 0.8640 1.0
H H2 4 0.0880 0.1860 0.3950 1.0
H H3 4 0.1810 0.6090 0.9960 1.0
H H4 4 0.3900 0.2400 0.1100 1.0
H H5 4 0.4310 0.5980 0.4490 1.0
H H6 4 0.4650 0.6030 0.9420 1.0
C C7 4 0.1287 0.7406 0.0305 1.0
C C8 4 0.3667 0.6647 0.4659 1.0
C C9 4 0.3946 0.6650 0.9460 1.0
C C10 4 0.4719 0.7457 0.4320 1.0
Br Br11 4 0.1722 0.0507 0.7526 1.0
Br Br12 4 0.2558 0.0569 0.2297 1.0
N N13 4 0.0347 0.2320 0.4134 1.0
N N14 4 0.1975 0.6698 0.5126 1.0
N N15 4 0.2219 0.6593 0.9950 1.0
]
|
[0.288,0.755,0.312,0.308,0.438,0.459,0.254,0.312,0.36,0.449,0.772,0.399,0.77,0.384,0.549,0.717,0.822,0.444,0.402,0.272,1.0,0.849,0.672,0.594,0.589,0.581,0.549,0.526,0.467,0.462,0.428,0.416,0.411,0.396,0.382,0.37,0.345,0.339,0.314,0.309]
|
COD
|
2300449
|
CaF2
|
data_[Ca4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4632]
_cell_length_b [5.4632]
_cell_length_c [5.4632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaF2]
_chemical_formula_sum '[Ca4 F8]'
_cell_volume [163.0585]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1.0
F F1 8 0.2500 0.2500 0.2500 1.0
]
|
[0.763,0.843,0.314,0.65,0.65,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.466,0.284,0.007,0.001,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2312728
|
Ni3O8V2
|
data_[V8Ni12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.0208]
_cell_length_b [11.4884]
_cell_length_c [8.3261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [V2Ni3O8]
_chemical_formula_sum '[V8 Ni12 O32]'
_cell_volume [575.9078]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.0000 0.1229 0.6209 1.0
Ni Ni1 8 0.2500 0.1325 0.2500 1.0
Ni Ni2 4 0.0000 0.0000 0.0000 1.0
O O3 16 0.2257 0.6213 0.9969 1.0
O O4 8 0.0000 0.0017 0.7574 1.0
O O5 8 0.0000 0.2499 0.2263 1.0
]
|
[0.937,0.66,0.757,0.697,0.97,0.329,0.477,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.954,0.954,0.954,0.954,0.921,0.921,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2015992
|
C28H36Cl2CuN4
|
data_[Cu2H72C56N8Cl4]
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 [P4/nnc]
_cell_length_a [11.3324]
_cell_length_b [11.3324]
_cell_length_c [10.8940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [126]
_chemical_formula_structural [CuH36C28(N2Cl)2]
_chemical_formula_sum '[Cu2 H72 C56 N8 Cl4]'
_cell_volume [1399.0433]
_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 16 0.0294 0.3620 0.1292 1.0
H H2 16 0.0507 0.2313 0.1801 1.0
H H3 16 0.0587 0.2225 0.6348 1.0
H H4 16 0.1147 0.3410 0.2441 1.0
H H5 8 0.1399 0.1399 0.0000 1.0
C C6 16 0.0873 0.3084 0.1659 1.0
C C7 16 0.1224 0.2193 0.5782 1.0
C C8 16 0.1904 0.2944 0.0803 1.0
C C9 8 0.1992 0.1992 0.0000 1.0
N N10 8 0.1280 0.1280 0.5000 1.0
Cl Cl11 4 0.0000 0.0000 0.2462 1.0
]
|
[0.251,0.373,0.397,0.38,0.174,0.525,0.634,0.952,0.435,0.277,0.263,0.525,0.123,0.393,0.758,0.276,0.457,0.639,0.535,0.513,1.0,0.794,0.77,0.744,0.706,0.675,0.642,0.621,0.601,0.579,0.554,0.53,0.495,0.48,0.476,0.441,0.411,0.411,0.399,0.396]
|
COD
|
2014549
|
C8H4N2O4
|
data_[H32C64N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.2208]
_cell_length_b [13.0786]
_cell_length_c [13.9233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H2C4NO2]
_chemical_formula_sum '[H32 C64 N16 O32]'
_cell_volume [1496.9852]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0050 0.6735 0.3159 1.0
H H1 8 0.0216 0.0821 0.6624 1.0
H H2 8 0.0779 0.6687 0.1119 1.0
H H3 8 0.1664 0.6233 0.9569 1.0
C C4 8 0.0020 0.6510 0.0633 1.0
C C5 8 0.0534 0.6244 0.9712 1.0
C C6 8 0.0564 0.6265 0.4411 1.0
C C7 8 0.0584 0.0996 0.5999 1.0
C C8 8 0.1635 0.1505 0.4188 1.0
C C9 8 0.2213 0.6246 0.4883 1.0
C C10 8 0.2235 0.1004 0.5797 1.0
C C11 8 0.2471 0.6771 0.3289 1.0
N N12 8 0.0858 0.6600 0.3476 1.0
N N13 8 0.1647 0.5775 0.6591 1.0
O O14 8 0.0324 0.6203 0.6598 1.0
O O15 8 0.0757 0.1036 0.0287 1.0
O O16 8 0.1984 0.2098 0.2536 1.0
O O17 8 0.2121 0.5182 0.7214 1.0
]
|
[0.335,0.666,0.389,0.451,0.386,0.239,0.489,0.288,0.504,0.499,0.633,0.625,0.375,0.633,0.643,0.639,0.746,0.924,0.385,0.495,1.0,0.949,0.938,0.898,0.85,0.789,0.785,0.659,0.608,0.582,0.58,0.532,0.501,0.501,0.487,0.462,0.427,0.424,0.411,0.405]
|
COD
|
2214231
|
C5H6N2O2
|
data_[H24C20N8O8]
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 [3.7850]
_cell_length_b [10.7870]
_cell_length_c [14.8739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5(NO)2]
_chemical_formula_sum '[H24 C20 N8 O8]'
_cell_volume [600.3282]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1097 0.6111 0.7242 1.0
H H1 4 0.2557 0.1579 0.5299 1.0
H H2 4 0.2611 0.7010 0.6063 1.0
H H3 4 0.3446 0.0595 0.6076 1.0
H H4 4 0.3576 0.6503 0.9151 1.0
H H5 4 0.3636 0.5812 0.5677 1.0
C C6 4 0.1124 0.1086 0.2782 1.0
C C7 4 0.1950 0.5629 0.6803 1.0
C C8 4 0.2149 0.0636 0.1963 1.0
C C9 4 0.3226 0.1489 0.1303 1.0
C C10 4 0.3924 0.1421 0.5885 1.0
N N11 4 0.0301 0.1419 0.3458 1.0
N N12 4 0.2833 0.6217 0.6101 1.0
O O13 4 0.2934 0.2306 0.6539 1.0
O O14 4 0.4267 0.1177 0.0600 1.0
]
|
[0.315,0.369,0.297,0.269,0.328,0.58,0.551,0.388,0.28,0.491,0.278,0.955,0.62,0.321,0.525,0.515,0.293,0.543,0.659,0.278,1.0,0.482,0.31,0.304,0.203,0.169,0.145,0.142,0.141,0.141,0.139,0.134,0.129,0.106,0.104,0.097,0.096,0.089,0.081,0.079]
|
COD
|
2300717
|
H4Na2O6W
|
data_[Na16H32W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4340]
_cell_length_b [10.5530]
_cell_length_c [13.7920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2H4WO6]
_chemical_formula_sum '[Na16 H32 W8 O48]'
_cell_volume [1227.5432]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1556 0.0044 0.9143 1.0
Na Na1 8 0.2408 0.0489 0.1477 1.0
H H2 8 0.0610 0.6610 0.6730 1.0
H H3 8 0.0640 0.6010 0.7577 1.0
H H4 8 0.1370 0.1450 0.3250 1.0
H H5 8 0.2310 0.7090 0.3190 1.0
W W6 8 0.0135 0.1984 0.5228 1.0
O O7 8 0.0375 0.5921 0.6998 1.0
O O8 8 0.0524 0.6772 0.0992 1.0
O O9 8 0.0570 0.1384 0.0416 1.0
O O10 8 0.1314 0.6489 0.8903 1.0
O O11 8 0.1874 0.1073 0.5376 1.0
O O12 8 0.2278 0.1404 0.2991 1.0
]
|
[0.608,0.301,0.476,0.373,0.497,0.79,0.611,0.334,0.235,0.773,0.756,0.563,0.646,0.536,0.972,0.344,0.54,0.71,0.66,0.621,1.0,0.895,0.882,0.779,0.704,0.641,0.635,0.588,0.551,0.551,0.526,0.497,0.488,0.476,0.466,0.466,0.46,0.457,0.439,0.432]
|
COD
|
2018511
|
C6H4BBr3
|
data_[B16H64C96Br48]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [29.4460]
_cell_length_b [29.4460]
_cell_length_c [4.0228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [BH4(C2Br)3]
_chemical_formula_sum '[B16 H64 C96 Br48]'
_cell_volume [3488.0368]
_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
[
B B0 16 0.1013 0.2401 0.7400 1.0
H H1 16 0.0122 0.1329 0.2433 1.0
H H2 16 0.0286 0.2057 0.0401 1.0
H H3 16 0.0927 0.3609 0.2261 1.0
H H4 16 0.1526 0.1654 0.7667 1.0
C C5 16 0.0410 0.1394 0.1480 1.0
C C6 16 0.0509 0.1825 0.0220 1.0
C C7 16 0.0745 0.1066 0.1300 1.0
C C8 16 0.0919 0.6923 0.3770 1.0
C C9 16 0.1155 0.3837 0.2380 1.0
C C10 16 0.1239 0.1588 0.8630 1.0
Br Br11 16 0.0480 0.4370 0.5525 1.0
Br Br12 16 0.0562 0.2868 0.7327 1.0
Br Br13 16 0.1589 0.7565 0.7032 1.0
]
|
[0.483,0.335,0.846,0.593,0.614,0.817,0.548,0.802,0.723,0.757,0.38,0.285,0.383,0.928,0.994,0.68,0.719,0.805,0.888,0.892,1.0,0.636,0.623,0.564,0.545,0.49,0.486,0.474,0.455,0.451,0.426,0.402,0.378,0.298,0.293,0.286,0.268,0.253,0.245,0.242]
|
COD
|
2204129
|
C8H26Ga2N4
|
data_[Ga2H26C8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7439]
_cell_length_b [8.2016]
_cell_length_c [8.2846]
_cell_angle_alpha [114.0520]
_cell_angle_beta [95.7980]
_cell_angle_gamma [107.4060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GaH13(C2N)2]
_chemical_formula_sum '[Ga2 H26 C8 N4]'
_cell_volume [385.9916]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0155 0.7010 0.0840 1.0
H H1 2 0.1140 0.2610 0.2310 1.0
H H2 2 0.1311 0.1537 0.6555 1.0
H H3 2 0.1895 0.9470 0.9908 1.0
H H4 2 0.2010 0.8280 0.4660 1.0
H H5 2 0.2090 0.3960 0.4600 1.0
H H6 2 0.2560 0.7290 0.5950 1.0
H H7 2 0.2840 0.1943 0.8370 1.0
H H8 2 0.2840 0.5750 0.1540 1.0
H H9 2 0.2977 0.3649 0.7889 1.0
H H10 2 0.3327 0.8231 0.9815 1.0
H H11 2 0.3422 0.9872 0.1723 1.0
H H12 2 0.3700 0.4240 0.3280 1.0
H H13 2 0.4100 0.7640 0.4710 1.0
C C14 2 0.2019 0.2463 0.7824 1.0
C C15 2 0.2082 0.3946 0.3388 1.0
C C16 2 0.2496 0.8883 0.0533 1.0
C C17 2 0.2546 0.7251 0.4742 1.0
N N18 2 0.1256 0.5353 0.3241 1.0
N N19 2 0.1471 0.5401 0.1533 1.0
]
|
[0.297,0.158,0.18,0.227,0.313,0.361,0.384,0.459,0.134,0.515,0.378,0.365,0.587,0.415,0.444,0.24,0.445,0.482,0.468,0.531,1.0,0.942,0.884,0.6,0.592,0.535,0.495,0.492,0.472,0.443,0.437,0.413,0.407,0.394,0.386,0.378,0.361,0.351,0.33,0.328]
|
COD
|
2013426
|
C9H5ClCrO3
|
data_[Cr4H20C36Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1159]
_cell_length_b [10.7627]
_cell_length_c [12.1055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CrH5C9ClO3]
_chemical_formula_sum '[Cr4 H20 C36 Cl4 O12]'
_cell_volume [927.1154]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.1522 0.0252 0.4332 1.0
H H1 4 0.0097 0.2507 0.3368 1.0
H H2 4 0.0229 0.1057 0.6461 1.0
H H3 4 0.0820 0.2734 0.5261 1.0
H H4 4 0.1306 0.4248 0.9153 1.0
H H5 4 0.1443 0.5721 0.2275 1.0
C C6 4 0.0131 0.5992 0.9293 1.0
C C7 4 0.0206 0.6859 0.1130 1.0
C C8 4 0.0259 0.1992 0.4992 1.0
C C9 4 0.1029 0.4907 0.9649 1.0
C C10 4 0.1107 0.5792 0.1518 1.0
C C11 4 0.1506 0.4834 0.0780 1.0
C C12 4 0.1577 0.9992 0.0331 1.0
C C13 4 0.1740 0.9172 0.8342 1.0
C C14 4 0.1989 0.8696 0.3778 1.0
Cl Cl15 4 0.2363 0.6493 0.6276 1.0
O O16 4 0.0375 0.0119 0.0964 1.0
O O17 4 0.0628 0.8805 0.7720 1.0
O O18 4 0.2319 0.7721 0.3412 1.0
]
|
[0.183,0.187,0.384,0.162,0.384,0.328,0.336,0.282,0.336,0.406,0.245,0.603,0.304,0.623,0.516,0.516,0.304,0.185,0.535,0.185,1.0,0.91,0.735,0.713,0.703,0.593,0.583,0.581,0.579,0.547,0.537,0.515,0.423,0.415,0.407,0.399,0.399,0.347,0.342,0.334]
|
COD
|
2237516
|
C3H5N3O8
|
data_[H20C12N12O32]
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 [Cmc2_1]
_cell_length_a [14.0460]
_cell_length_b [9.6070]
_cell_length_c [5.9030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [H5C3N3O8]
_chemical_formula_sum '[H20 C12 N12 O32]'
_cell_volume [796.5504]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0839 0.0996 0.8581 1.0
H H1 8 0.0877 0.2126 0.6669 1.0
H H2 4 0.0000 0.3682 0.8932 1.0
C C3 8 0.0875 0.1989 0.8296 1.0
C C4 4 0.0000 0.2686 0.9290 1.0
N N5 8 0.2096 0.3727 0.8130 1.0
N N6 4 0.0000 0.2470 0.1828 1.0
O O7 8 0.1582 0.4282 0.6797 1.0
O O8 8 0.1751 0.2519 0.9225 1.0
O O9 8 0.2123 0.0968 0.3745 1.0
O O10 4 0.0000 0.1284 0.2543 1.0
O O11 4 0.0000 0.3496 0.3026 1.0
]
|
[0.249,0.249,0.249,0.533,0.556,0.234,0.317,0.413,0.468,0.571,0.475,0.792,0.699,0.422,0.282,0.416,0.569,0.613,0.39,0.473,1.0,0.997,0.474,0.473,0.472,0.418,0.416,0.371,0.369,0.246,0.244,0.211,0.207,0.191,0.183,0.176,0.159,0.157,0.155,0.153]
|
COD
|
2017431
|
B12H26K2Ni10O72P12
|
data_[K4Ni20B24P24H52.0001O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
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 [Pa-3]
_cell_length_a [13.4670]
_cell_length_b [13.4670]
_cell_length_c [13.4670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [K4Ni20B24P24H52.0001O144]
_chemical_formula_sum '[K4 Ni20 B24 P24 H52.0001 O144]'
_cell_volume [2442.3763]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.5000 1.0
Ni Ni1 8 0.1200 0.1200 0.1200 1.0
Ni Ni2 8 0.1509 0.6509 0.8491 1.0
Ni Ni3 4 0.0000 0.0000 0.0000 1.0
B B4 24 0.0250 0.6956 0.2254 1.0
P P5 24 0.0070 0.7485 0.0293 1.0
H H6 24 0.0388 0.6560 0.4394 0.1667
H H7 24 0.0600 0.2221 0.6990 1.0
H H8 24 0.1310 0.6648 0.3220 1.0
O O9 24 0.0081 0.1513 0.0186 1.0
O O10 24 0.0151 0.5894 0.8135 1.0
O O11 24 0.0196 0.5922 0.1888 1.0
O O12 24 0.0310 0.7353 0.6402 1.0
O O13 24 0.0672 0.2190 0.2209 1.0
O O14 24 0.1121 0.7139 0.2869 1.0
]
|
[0.42,0.605,0.446,0.757,0.294,0.275,0.477,0.775,0.98,0.329,0.896,0.61,0.275,0.883,0.329,0.674,0.471,0.707,0.501,0.406,1.0,0.905,0.455,0.435,0.431,0.356,0.289,0.277,0.264,0.257,0.247,0.232,0.218,0.212,0.206,0.191,0.18,0.175,0.169,0.167]
|
COD
|
2221876
|
C10H9NO
|
data_[H36C40N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4950]
_cell_length_b [10.7030]
_cell_length_c [8.9120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C10NO]
_chemical_formula_sum '[H36 C40 N4 O4]'
_cell_volume [887.0658]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0610 0.0140 0.3280 1.0
H H1 4 0.1702 0.1585 0.6559 1.0
H H2 4 0.1797 0.7272 0.4834 1.0
H H3 4 0.2611 0.5029 0.6145 1.0
H H4 4 0.2715 0.2277 0.3736 1.0
H H5 4 0.2985 0.5513 0.4573 1.0
H H6 4 0.3058 0.0057 0.5653 1.0
H H7 4 0.4582 0.0309 0.3127 1.0
H H8 4 0.4919 0.7357 0.5026 1.0
C C9 4 0.0048 0.0859 0.3289 1.0
C C10 4 0.0683 0.6756 0.1758 1.0
C C11 4 0.1578 0.7133 0.6905 1.0
C C12 4 0.2665 0.1431 0.7069 1.0
C C13 4 0.2992 0.5746 0.5650 1.0
C C14 4 0.3268 0.2105 0.8353 1.0
C C15 4 0.3471 0.0531 0.6532 1.0
C C16 4 0.4515 0.5991 0.6455 1.0
C C17 4 0.4673 0.1887 0.9089 1.0
C C18 4 0.4870 0.0312 0.7258 1.0
N N19 4 0.2053 0.6821 0.5670 1.0
O O20 4 0.1837 0.6546 0.8123 1.0
]
|
[0.269,0.335,0.238,0.231,0.184,0.212,0.355,0.295,0.455,0.216,0.451,0.297,0.512,0.287,0.459,0.169,0.425,0.441,0.26,0.494,1.0,0.901,0.884,0.852,0.591,0.574,0.444,0.385,0.367,0.356,0.347,0.346,0.314,0.272,0.248,0.239,0.236,0.232,0.228,0.225]
|
COD
|
2108780
|
C5H12O5
|
data_[H48C20O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.0696]
_cell_length_b [8.3090]
_cell_length_c [8.6500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12(CO)5]
_chemical_formula_sum '[H48 C20 O20]'
_cell_volume [579.9852]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0003 0.4187 0.4543 1.0
H H1 4 0.0022 0.6168 0.5987 1.0
H H2 4 0.0118 0.5896 0.7775 1.0
H H3 4 0.0224 0.7322 0.3217 1.0
H H4 4 0.0607 0.2395 0.4434 1.0
H H5 4 0.1367 0.3151 0.8653 1.0
H H6 4 0.1695 0.9214 0.3970 1.0
H H7 4 0.1817 0.5316 0.0318 1.0
H H8 4 0.2075 0.7735 0.8038 1.0
H H9 4 0.2080 0.4794 0.2488 1.0
H H10 4 0.2132 0.9383 0.6513 1.0
H H11 4 0.2349 0.7603 0.1364 1.0
C C12 4 0.0030 0.3350 0.2290 1.0
C C13 4 0.0200 0.8160 0.0960 1.0
C C14 4 0.0216 0.6700 0.6970 1.0
C C15 4 0.1780 0.3900 0.1800 1.0
C C16 4 0.1925 0.7343 0.6980 1.0
O O17 4 0.1005 0.2863 0.7810 1.0
O O18 4 0.1136 0.9582 0.3260 1.0
O O19 4 0.1799 0.7628 0.0590 1.0
O O20 4 0.1884 0.4476 0.0310 1.0
O O21 4 0.2231 0.8686 0.6070 1.0
]
|
[0.407,0.365,0.228,0.407,0.259,0.257,0.617,0.438,0.357,0.512,0.357,0.455,0.455,0.272,0.285,0.712,0.712,0.285,0.443,0.443,1.0,0.998,0.992,0.984,0.851,0.654,0.417,0.383,0.381,0.38,0.358,0.333,0.333,0.306,0.272,0.263,0.262,0.255,0.242,0.235]
|
COD
|
2102920
|
GeNaO5Ta
|
data_[Na4Ta4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
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 [6.8540]
_cell_length_b [8.9330]
_cell_length_c [7.4180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaTaGeO5]
_chemical_formula_sum '[Na4 Ta4 Ge4 O20]'
_cell_volume [412.1016]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3259 0.7500 1.0
Ta Ta1 4 0.0000 0.0000 0.0000 1.0
Ge Ge2 4 0.0000 0.3176 0.2500 1.0
O O3 8 0.0977 0.2053 0.1124 1.0
O O4 8 0.1958 0.4383 0.4112 1.0
O O5 4 0.0000 0.0663 0.7500 1.0
]
|
[0.825,0.863,0.784,0.566,0.902,0.909,0.526,0.703,0.962,0.651,0.319,0.867,0.73,0.777,0.828,0.66,0.928,0.768,0.294,0.902,1.0,0.952,0.829,0.753,0.713,0.709,0.569,0.546,0.539,0.512,0.43,0.324,0.314,0.293,0.287,0.231,0.228,0.223,0.174,0.135]
|
COD
|
2011376
|
C5H10N2O2
|
data_[H40C20N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5700]
_cell_length_b [9.5020]
_cell_length_c [12.1648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C5(NO)2]
_chemical_formula_sum '[H40 C20 N8 O8]'
_cell_volume [684.0178]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0560 0.1320 0.9850 1.0
H H1 4 0.0940 0.1800 0.7270 1.0
H H2 4 0.0950 0.2380 0.9020 1.0
H H3 4 0.2210 0.6040 0.2140 1.0
H H4 4 0.2340 0.0220 0.6320 1.0
H H5 4 0.2450 0.7380 0.9060 1.0
H H6 4 0.4090 0.0210 0.2080 1.0
H H7 4 0.4400 0.6360 0.9810 1.0
H H8 4 0.4910 0.6360 0.6960 1.0
H H9 4 0.4950 0.5210 0.6090 1.0
C C10 4 0.0641 0.0436 0.8496 1.0
C C11 4 0.0678 0.0800 0.7284 1.0
C C12 4 0.1670 0.5466 0.8723 1.0
C C13 4 0.2505 0.5029 0.2112 1.0
C C14 4 0.4851 0.0347 0.8049 1.0
N N15 4 0.0682 0.1502 0.9194 1.0
N N16 4 0.2978 0.6549 0.9256 1.0
O O17 4 0.0535 0.5801 0.3777 1.0
O O18 4 0.2294 0.0756 0.4007 1.0
]
|
[0.207,0.326,0.399,0.184,0.166,0.295,0.303,0.344,0.27,0.363,0.507,0.275,0.473,0.506,0.324,0.349,0.244,0.643,0.392,0.571,1.0,0.971,0.648,0.601,0.575,0.5,0.472,0.349,0.332,0.304,0.272,0.23,0.205,0.198,0.182,0.157,0.135,0.131,0.131,0.129]
|
COD
|
2221472
|
C5H3Br2N
|
data_[H12C20Br8N4]
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 [Pnma]
_cell_length_a [6.1063]
_cell_length_b [6.5442]
_cell_length_c [15.8196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H3C5Br2N]
_chemical_formula_sum '[H12 C20 Br8 N4]'
_cell_volume [632.1646]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0221 0.7500 0.6248 1.0
H H1 4 0.0897 0.7500 0.0077 1.0
H H2 4 0.1192 0.2500 0.8664 1.0
C C3 4 0.0658 0.2500 0.9941 1.0
C C4 4 0.0860 0.7500 0.4286 1.0
C C5 4 0.0958 0.7500 0.5720 1.0
C C6 4 0.1764 0.2500 0.0708 1.0
C C7 4 0.1876 0.2500 0.9204 1.0
Br Br8 4 0.0173 0.2500 0.1734 1.0
Br Br9 4 0.0898 0.2500 0.6712 1.0
N N10 4 0.0219 0.2500 0.4990 1.0
]
|
[0.624,0.795,0.377,0.335,0.325,0.868,0.49,0.691,0.505,0.998,0.449,0.509,0.555,0.597,0.843,0.507,0.748,0.602,0.359,0.897,1.0,0.778,0.74,0.691,0.633,0.624,0.583,0.554,0.529,0.503,0.495,0.481,0.467,0.441,0.398,0.382,0.373,0.368,0.34,0.335]
|
COD
|
2004054
|
C7H7N3O2S
|
data_[H56C56S8N24O16]
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 [C2/c]
_cell_length_a [12.2439]
_cell_length_b [10.6348]
_cell_length_c [13.6272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C7SN3O2]
_chemical_formula_sum '[H56 C56 S8 N24 O16]'
_cell_volume [1613.8993]
_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 0.0083 0.2072 0.8624 1.0
H H1 8 0.0256 0.1753 0.4679 1.0
H H2 8 0.0510 0.4190 0.9630 1.0
H H3 8 0.1215 0.0970 0.3689 1.0
H H4 8 0.1259 0.1987 0.9692 1.0
H H5 8 0.1276 0.1585 0.8592 1.0
H H6 8 0.2122 0.7646 0.7934 1.0
C C7 8 0.0605 0.2318 0.4373 1.0
C C8 8 0.0942 0.2163 0.8934 1.0
C C9 8 0.1023 0.4330 0.4093 1.0
C C10 8 0.1185 0.1833 0.3783 1.0
C C11 8 0.1258 0.3477 0.8765 1.0
C C12 8 0.1640 0.6074 0.8500 1.0
C C13 8 0.1719 0.2649 0.3335 1.0
S S14 8 0.2371 0.4985 0.8027 1.0
N N15 8 0.0508 0.3540 0.4538 1.0
N N16 8 0.0897 0.4391 0.9242 1.0
N N17 8 0.1841 0.3642 0.8166 1.0
O O18 8 0.1385 0.0009 0.6282 1.0
O O19 8 0.2059 0.4813 0.1910 1.0
]
|
[0.341,0.408,0.709,0.284,0.32,0.357,0.245,0.502,0.649,0.481,0.481,0.702,0.688,0.341,0.534,0.525,0.257,0.668,0.177,0.257,1.0,0.234,0.203,0.172,0.146,0.139,0.114,0.105,0.104,0.099,0.074,0.069,0.068,0.068,0.067,0.066,0.066,0.062,0.062,0.059]
|
COD
|
2016244
|
MoO7Sm3
|
data_[Sm12Mo4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.4500]
_cell_length_b [7.5460]
_cell_length_c [10.6766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Sm3MoO7]
_chemical_formula_sum '[Sm12 Mo4 O28]'
_cell_volume [600.2139]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0186 0.0008 0.7445 0.08
Sm Sm1 4 0.0232 0.5075 0.7447 0.92
Sm Sm2 4 0.1956 0.7522 0.0159 1.0
Sm Sm3 4 0.2107 0.7453 0.4667 1.0
Mo Mo4 4 0.0027 0.9989 0.2495 1.0
O O5 4 0.0035 0.2603 0.8822 1.0
O O6 4 0.0413 0.2479 0.6181 1.0
O O7 4 0.0741 0.7524 0.2383 1.0
O O8 4 0.1345 0.0509 0.1072 1.0
O O9 4 0.1715 0.4626 0.1214 1.0
O O10 4 0.2098 0.0284 0.3672 1.0
O O11 4 0.2155 0.4636 0.3706 1.0
]
|
[0.322,0.536,0.537,0.537,0.375,0.373,0.637,0.637,0.867,0.667,0.635,0.637,0.783,0.543,0.895,0.868,0.868,0.642,0.642,0.79,1.0,0.985,0.742,0.656,0.64,0.613,0.597,0.571,0.494,0.488,0.431,0.419,0.372,0.359,0.357,0.293,0.293,0.291,0.287,0.255]
|
COD
|
2213844
|
C12H8Br2CdN2
|
data_[Cd4H32C48Br8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.7781]
_cell_length_b [10.7594]
_cell_length_c [7.4213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH8C12(BrN)2]
_chemical_formula_sum '[Cd4 H32 C48 Br8 N8]'
_cell_volume [1269.2568]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0750 0.7500 1.0
H H1 8 0.0609 0.3305 0.3583 1.0
H H2 8 0.1709 0.1747 0.0919 1.0
H H3 8 0.1905 0.4548 0.5812 1.0
H H4 8 0.2437 0.3594 0.2050 1.0
C C5 8 0.0354 0.4095 0.3145 1.0
C C6 8 0.0397 0.3628 0.8240 1.0
C C7 8 0.0806 0.4775 0.8950 1.0
C C8 8 0.1473 0.2523 0.0359 1.0
C C9 8 0.1586 0.4711 0.0353 1.0
C C10 8 0.1905 0.3622 0.1055 1.0
Br Br11 8 0.1018 0.0823 0.4996 1.0
N N12 8 0.0742 0.2528 0.8962 1.0
]
|
[0.665,0.461,0.281,0.298,0.448,0.703,0.694,0.306,0.499,0.672,0.615,0.444,0.582,0.842,0.221,0.45,0.162,0.409,0.554,0.561,1.0,0.324,0.29,0.274,0.257,0.207,0.197,0.189,0.187,0.179,0.176,0.151,0.148,0.14,0.136,0.136,0.122,0.116,0.113,0.11]
|
COD
|
2012680
|
C3H6AsN
|
data_[As2H12C6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1808]
_cell_length_b [6.2450]
_cell_length_c [7.8750]
_cell_angle_alpha [78.5238]
_cell_angle_beta [69.6920]
_cell_angle_gamma [60.4248]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AsH6C3N]
_chemical_formula_sum '[As2 H12 C6 N2]'
_cell_volume [247.7884]
_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
[
As As0 2 0.1232 0.2096 0.3563 1.0
H H1 2 0.0599 0.9569 0.7829 1.0
H H2 2 0.0808 0.7016 0.8844 1.0
H H3 2 0.1729 0.5501 0.1590 1.0
H H4 2 0.1907 0.0525 0.0701 1.0
H H5 2 0.3559 0.4553 0.2880 1.0
H H6 2 0.4446 0.3044 0.1135 1.0
C C7 2 0.0320 0.1426 0.1661 1.0
C C8 2 0.2956 0.4040 0.2111 1.0
C C9 2 0.4435 0.9023 0.3337 1.0
N N10 2 0.3709 0.2777 0.6699 1.0
]
|
[0.371,0.366,0.541,0.387,0.779,0.88,0.368,0.269,0.656,0.665,0.551,0.497,0.692,0.866,0.969,0.778,0.657,0.466,0.456,0.818,1.0,0.958,0.837,0.792,0.701,0.676,0.639,0.607,0.598,0.589,0.53,0.53,0.499,0.471,0.464,0.448,0.444,0.421,0.411,0.408]
|
COD
|
2227902
|
C7H4FeN2O6
|
data_[Fe4H16C28N8O24]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.0524]
_cell_length_b [9.1578]
_cell_length_c [11.3290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [FeH4C7(NO3)2]
_chemical_formula_sum '[Fe4 H16 C28 N8 O24]'
_cell_volume [939.1749]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.1357 0.9183 0.7165 1.0
H H1 4 0.0405 0.8928 0.0163 1.0
H H2 4 0.0539 0.6489 0.9598 1.0
H H3 4 0.0916 0.5141 0.5597 1.0
H H4 4 0.1544 0.8746 0.3369 1.0
C C5 4 0.0066 0.3211 0.5216 1.0
C C6 4 0.0149 0.1768 0.5565 1.0
C C7 4 0.0923 0.4168 0.5831 1.0
C C8 4 0.1034 0.2649 0.1452 1.0
C C9 4 0.1539 0.1906 0.2602 1.0
C C10 4 0.1749 0.2409 0.7015 1.0
C C11 4 0.2399 0.6886 0.3074 1.0
N N12 4 0.0989 0.1349 0.6452 1.0
N N13 4 0.1764 0.3806 0.6738 1.0
O O14 4 0.0098 0.7862 0.5963 1.0
O O15 4 0.0702 0.0924 0.3009 1.0
O O16 4 0.1594 0.7878 0.3630 1.0
O O17 4 0.1781 0.3696 0.1089 1.0
O O18 4 0.2269 0.7329 0.8046 1.0
O O19 4 0.2480 0.5586 0.3376 1.0
]
|
[0.174,0.174,0.28,0.28,0.342,0.342,0.574,0.574,0.535,0.535,0.478,0.478,0.235,0.235,0.497,0.497,0.557,0.605,0.557,0.421,1.0,0.998,0.453,0.45,0.351,0.343,0.288,0.274,0.266,0.266,0.26,0.255,0.248,0.236,0.224,0.221,0.206,0.203,0.202,0.194]
|
COD
|
2018788
|
C10H10Cl10Hg3N2
|
data_[Hg3H10C10N2Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1792]
_cell_length_b [11.6180]
_cell_length_c [13.2380]
_cell_angle_alpha [70.4400]
_cell_angle_beta [83.7100]
_cell_angle_gamma [89.9100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg3H10C10(NCl5)2]
_chemical_formula_sum '[Hg3 H10 C10 N2 Cl10]'
_cell_volume [601.5954]
_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
[
Hg Hg0 2 0.0924 0.6886 0.2184 1.0
Hg Hg1 1 0.5000 0.5000 0.5000 1.0
H H2 2 0.0919 0.3287 0.2709 1.0
H H3 2 0.1223 0.0269 0.1133 1.0
H H4 2 0.1363 0.0152 0.7132 1.0
H H5 2 0.3588 0.3616 0.1045 1.0
H H6 2 0.3615 0.2117 0.0313 1.0
C C7 2 0.0380 0.9387 0.7505 1.0
C C8 2 0.0420 0.8491 0.7041 1.0
C C9 2 0.1020 0.2671 0.2405 1.0
C C10 2 0.1190 0.0861 0.1463 1.0
C C11 2 0.2560 0.2860 0.1420 1.0
N N12 2 0.2625 0.1964 0.0952 1.0
Cl Cl13 2 0.0311 0.7076 0.3926 1.0
Cl Cl14 2 0.1536 0.5988 0.0817 1.0
Cl Cl15 2 0.2423 0.8737 0.5776 1.0
Cl Cl16 2 0.3779 0.1504 0.8694 1.0
Cl Cl17 2 0.4428 0.5365 0.6617 1.0
]
|
[0.313,0.305,0.287,0.381,0.271,0.37,0.502,0.36,0.546,0.551,0.479,0.356,0.17,0.481,0.54,0.49,0.399,0.496,0.655,0.489,1.0,0.575,0.53,0.515,0.465,0.414,0.4,0.368,0.357,0.348,0.347,0.324,0.323,0.317,0.302,0.298,0.294,0.288,0.287,0.282]
|
COD
|
2220680
|
C26H20
|
data_[H40C52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0071]
_cell_length_b [11.0709]
_cell_length_c [16.3169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C13]
_chemical_formula_sum '[H40 C52]'
_cell_volume [887.2249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0200 0.5511 0.1817 1.0
H H1 4 0.0895 0.2182 0.5879 1.0
H H2 4 0.1857 0.0771 0.0483 1.0
H H3 4 0.1859 0.0489 0.4570 1.0
H H4 4 0.2822 0.6020 0.3089 1.0
H H5 4 0.2924 0.6932 0.5818 1.0
H H6 4 0.3291 0.0023 0.9239 1.0
H H7 4 0.3354 0.5998 0.7224 1.0
H H8 4 0.4469 0.0880 0.6406 1.0
H H9 4 0.4485 0.6773 0.9931 1.0
C C10 4 0.0217 0.0336 0.0349 1.0
C C11 4 0.0831 0.1916 0.1942 1.0
C C12 4 0.1241 0.1046 0.3376 1.0
C C13 4 0.1422 0.6091 0.3395 1.0
C C14 4 0.1681 0.5431 0.4094 1.0
C C15 4 0.1740 0.2238 0.6445 1.0
C C16 4 0.2092 0.1861 0.2810 1.0
C C17 4 0.2483 0.1025 0.4202 1.0
C C18 4 0.3901 0.1454 0.6761 1.0
C C19 4 0.4309 0.2354 0.8121 1.0
C C20 4 0.4424 0.7431 0.6024 1.0
C C21 4 0.4673 0.1795 0.4502 1.0
C C22 4 0.4824 0.6516 0.7425 1.0
]
|
[0.267,0.232,0.304,0.345,0.22,0.269,0.313,0.178,0.216,0.275,0.257,0.962,0.123,0.573,0.624,0.461,0.498,0.503,0.439,0.473,1.0,0.498,0.381,0.311,0.302,0.292,0.288,0.273,0.263,0.224,0.169,0.154,0.153,0.146,0.134,0.128,0.127,0.126,0.118,0.117]
|
COD
|
2214203
|
C5H4N2O2
|
data_[H16C20N8O8]
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 [11.3261]
_cell_length_b [6.3180]
_cell_length_c [7.3389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H4C5(NO)2]
_chemical_formula_sum '[H16 C20 N8 O8]'
_cell_volume [525.1592]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0764 0.7500 0.1203 1.0
H H1 4 0.1502 0.2500 0.1206 1.0
H H2 4 0.1647 0.7500 0.7465 1.0
H H3 4 0.1951 0.2500 0.7315 1.0
C C4 4 0.0333 0.7500 0.3552 1.0
C C5 4 0.0760 0.2500 0.5291 1.0
C C6 4 0.1576 0.2500 0.2468 1.0
C C7 4 0.1876 0.2500 0.6053 1.0
C C8 4 0.2303 0.7500 0.8227 1.0
N N9 4 0.0597 0.2500 0.3485 1.0
N N10 4 0.2149 0.7500 0.0024 1.0
O O11 4 0.0095 0.7500 0.1790 1.0
O O12 4 0.1316 0.7500 0.4205 1.0
]
|
[0.269,0.552,0.295,0.178,0.53,0.867,0.224,0.353,0.326,0.855,0.409,0.324,0.49,0.841,0.656,0.877,0.811,0.427,0.692,0.669,1.0,0.232,0.085,0.068,0.066,0.054,0.047,0.046,0.045,0.04,0.039,0.036,0.036,0.035,0.034,0.029,0.025,0.024,0.024,0.023]
|
COD
|
2240234
|
C21H16N4
|
data_[H32C42N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [10.6000]
_cell_length_b [10.6000]
_cell_length_c [7.0300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [H16C21N4]
_chemical_formula_sum '[H32 C42 N8]'
_cell_volume [789.8908]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0355 0.1706 0.7782 1.0
H H1 8 0.0741 0.6116 0.0567 1.0
H H2 8 0.0873 0.3833 0.2765 1.0
H H3 8 0.2061 0.7899 0.0241 1.0
C C4 8 0.0229 0.8855 0.3685 1.0
C C5 8 0.0328 0.3124 0.2670 1.0
C C6 8 0.0621 0.6841 0.1342 1.0
C C7 8 0.1089 0.1197 0.7672 1.0
C C8 8 0.1402 0.7888 0.1155 1.0
C C9 2 0.0000 0.0000 0.5000 1.0
N N10 8 0.0529 0.2140 0.3845 1.0
]
|
[0.208,0.251,0.251,0.338,0.186,0.339,0.251,0.251,0.328,0.328,0.552,0.552,0.411,0.411,0.516,0.424,0.424,0.79,0.376,0.494,1.0,0.422,0.384,0.372,0.359,0.317,0.287,0.273,0.225,0.216,0.187,0.186,0.183,0.183,0.158,0.154,0.152,0.151,0.144,0.141]
|
COD
|
2203757
|
C6H6NNaO3S
|
data_[Na4H24C24S4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.2130]
_cell_length_b [4.9447]
_cell_length_c [11.4010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH6C6SNO3]
_chemical_formula_sum '[Na4 H24 C24 S4 N4 O12]'
_cell_volume [794.7849]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4465 0.0169 0.3661 1.0
H H1 4 0.0249 0.5183 0.7125 1.0
H H2 4 0.0518 0.7124 0.0502 1.0
H H3 4 0.1431 0.2357 0.8049 1.0
H H4 4 0.2025 0.7139 0.9859 1.0
H H5 4 0.2950 0.0650 0.8050 1.0
H H6 4 0.3620 0.1050 0.7150 1.0
C C7 4 0.0860 0.5134 0.6841 1.0
C C8 4 0.1013 0.6747 0.5893 1.0
C C9 4 0.1555 0.1521 0.2392 1.0
C C10 4 0.1902 0.6730 0.5518 1.0
C C11 4 0.2440 0.1617 0.2011 1.0
C C12 4 0.2619 0.5071 0.6071 1.0
S S13 4 0.3775 0.5287 0.5661 1.0
N N14 4 0.3163 0.1788 0.7585 1.0
O O15 4 0.3686 0.6895 0.4589 1.0
O O16 4 0.4096 0.2463 0.0488 1.0
O O17 4 0.4345 0.6611 0.6657 1.0
]
|
[0.632,0.868,0.52,0.28,0.497,0.346,0.901,0.118,0.366,0.244,0.451,0.472,0.421,0.995,0.637,0.265,0.472,0.774,0.655,0.543,1.0,0.686,0.327,0.247,0.241,0.226,0.213,0.213,0.203,0.2,0.197,0.17,0.154,0.138,0.136,0.132,0.119,0.119,0.112,0.104]
|
COD
|
2015176
|
C24H10Cl4N2
|
data_[H20C48N4Cl8]
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 [7.0679]
_cell_length_b [15.9830]
_cell_length_c [9.8575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C12NCl2]
_chemical_formula_sum '[H20 C48 N4 Cl8]'
_cell_volume [972.8980]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1915 0.5926 0.6379 1.0
H H1 4 0.2442 0.0447 0.1044 1.0
H H2 4 0.2508 0.7148 0.8151 1.0
H H3 4 0.3955 0.7311 0.5649 1.0
H H4 4 0.4023 0.1857 0.2191 1.0
C C5 4 0.0294 0.0851 0.4883 1.0
C C6 4 0.0618 0.1740 0.4774 1.0
C C7 4 0.0842 0.5376 0.1466 1.0
C C8 4 0.1129 0.0480 0.6355 1.0
C C9 4 0.2737 0.5586 0.7266 1.0
C C10 4 0.3043 0.0228 0.2067 1.0
C C11 4 0.3318 0.6795 0.9021 1.0
C C12 4 0.3625 0.5953 0.8789 1.0
C C13 4 0.4186 0.7117 0.0510 1.0
C C14 4 0.4259 0.0771 0.3368 1.0
C C15 4 0.4613 0.1621 0.3200 1.0
C C16 4 0.4838 0.5434 0.0103 1.0
N N17 4 0.0890 0.2439 0.4700 1.0
Cl Cl18 4 0.1899 0.5853 0.3249 1.0
Cl Cl19 4 0.2423 0.1092 0.7980 1.0
]
|
[0.29,0.29,0.327,0.339,0.585,0.721,0.561,0.235,0.383,0.528,0.423,0.229,0.261,0.584,0.65,0.49,0.809,0.931,0.702,0.579,1.0,0.727,0.362,0.328,0.268,0.267,0.23,0.21,0.197,0.191,0.182,0.176,0.171,0.164,0.163,0.15,0.147,0.146,0.143,0.141]
|
COD
|
2223249
|
C4H3BrO4
|
data_[H12C16Br4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5074]
_cell_length_b [4.9272]
_cell_length_c [16.9660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4BrO4]
_chemical_formula_sum '[H12 C16 Br4 O16]'
_cell_volume [625.8843]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0256 0.6742 0.5449 1.0
H H1 4 0.0643 0.6951 0.3000 1.0
H H2 4 0.4764 0.2354 0.9561 1.0
C C3 4 0.2039 0.5222 0.8161 1.0
C C4 4 0.2045 0.1600 0.9601 1.0
C C5 4 0.3656 0.0621 0.3688 1.0
C C6 4 0.3668 0.2221 0.4300 1.0
Br Br7 4 0.4218 0.0854 0.6653 1.0
O O8 4 0.0544 0.2426 0.4352 1.0
O O9 4 0.1416 0.1231 0.2647 1.0
O O10 4 0.1499 0.7336 0.3308 1.0
O O11 4 0.2254 0.5294 0.5093 1.0
]
|
[0.471,0.226,0.422,0.433,0.277,0.671,0.309,0.408,0.871,0.352,0.342,0.634,0.303,0.717,0.637,0.474,0.496,0.642,0.613,0.878,1.0,0.961,0.641,0.572,0.544,0.54,0.496,0.495,0.491,0.476,0.335,0.316,0.313,0.288,0.283,0.24,0.24,0.232,0.231,0.226]
|
COD
|
2243560
|
C3H5CsO2
|
data_[Cs4H20C12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.4242]
_cell_length_b [6.2866]
_cell_length_c [21.4422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsH5C3O2]
_chemical_formula_sum '[Cs4 H20 C12 O8]'
_cell_volume [596.3757]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2303 0.8501 0.8087 1.0
H H1 4 0.0325 0.8457 0.0621 0.5
H H2 4 0.0394 0.4391 0.4827 0.5
H H3 4 0.0567 0.9825 0.0011 0.5
H H4 4 0.0977 0.7065 0.4236 1.0
H H5 4 0.1506 0.0772 0.5384 0.5
H H6 4 0.1661 0.8401 0.0693 0.5
H H7 4 0.1883 0.0282 0.5150 0.5
H H8 4 0.2063 0.2719 0.0576 1.0
C C9 4 0.1090 0.1550 0.0791 1.0
C C10 4 0.1390 0.9595 0.0420 1.0
C C11 4 0.2053 0.1530 0.1451 1.0
O O12 4 0.2350 0.3283 0.1718 1.0
O O13 4 0.2420 0.9754 0.1712 1.0
]
|
[0.371,0.453,0.277,0.277,0.517,0.273,0.456,0.319,0.456,0.414,0.29,0.414,0.277,0.279,0.463,0.242,0.596,0.532,0.56,0.357,1.0,0.957,0.85,0.83,0.718,0.656,0.646,0.631,0.618,0.599,0.596,0.585,0.569,0.565,0.43,0.406,0.37,0.367,0.354,0.349]
|
COD
|
2233312
|
LaZn5
|
data_[La1Zn5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.4654]
_cell_length_b [5.4654]
_cell_length_c [4.2574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [LaZn5]
_chemical_formula_sum '[La1 Zn5]'
_cell_volume [110.1334]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0000 0.0000 0.0000 1.0
Zn Zn1 3 0.0000 0.5000 0.5000 1.0
Zn Zn2 2 0.3333 0.6667 0.0000 1.0
]
|
[0.422,0.619,0.903,0.422,0.798,0.763,0.486,0.903,0.649,0.807,0.567,0.364,0.842,0.798,0.208,0.649,0.208,0.567,0.697,0.945,1.0,0.541,0.361,0.358,0.313,0.227,0.192,0.143,0.133,0.128,0.092,0.091,0.056,0.045,0.024,0.011,0.001,0.0,0.0,0.0]
|
COD
|
2209095
|
C8H9ClOS
|
data_[H18C16S2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6510]
_cell_length_b [7.9710]
_cell_length_c [8.0480]
_cell_angle_alpha [80.3300]
_cell_angle_beta [89.0700]
_cell_angle_gamma [81.4300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C8SClO]
_chemical_formula_sum '[H18 C16 S2 Cl2 O2]'
_cell_volume [415.8903]
_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 0.0380 0.6530 0.4680 1.0
H H1 2 0.0530 0.2260 0.9640 1.0
H H2 2 0.0580 0.8570 0.4480 1.0
H H3 2 0.0700 0.6460 0.1770 1.0
H H4 2 0.1620 0.5300 0.8760 1.0
H H5 2 0.3830 0.8560 0.1620 1.0
H H6 2 0.4600 0.3140 0.0600 1.0
H H7 2 0.4640 0.8520 0.4900 1.0
H H8 2 0.4820 0.3450 0.4460 1.0
C C9 2 0.0336 0.2329 0.5525 1.0
C C10 2 0.0671 0.2975 0.8531 1.0
C C11 2 0.1559 0.1993 0.7146 1.0
C C12 2 0.2251 0.4229 0.8537 1.0
C C13 2 0.3569 0.2748 0.6707 1.0
C C14 2 0.4166 0.3190 0.9338 1.0
C C15 2 0.4288 0.2466 0.4992 1.0
C C16 2 0.4960 0.2269 0.8226 1.0
S S17 2 0.2115 0.2104 0.3819 1.0
Cl Cl18 2 0.2084 0.9699 0.7857 1.0
O O19 2 0.2791 0.4507 0.6782 1.0
]
|
[0.194,0.21,0.285,0.395,0.302,0.181,0.366,0.195,0.413,0.299,0.499,0.401,0.534,0.563,0.322,0.341,0.519,0.29,0.651,0.254,1.0,0.981,0.973,0.95,0.841,0.676,0.666,0.614,0.568,0.547,0.522,0.464,0.453,0.443,0.441,0.424,0.417,0.412,0.395,0.386]
|
COD
|
2203550
|
C3H5NO3
|
data_[H20C12N4O12]
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 [7.4378]
_cell_length_b [9.1650]
_cell_length_c [7.1002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C3NO3]
_chemical_formula_sum '[H20 C12 N4 O12]'
_cell_volume [433.7218]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0040 0.8050 1.0
H H1 4 0.2160 0.7010 0.8530 1.0
H H2 4 0.2690 0.1560 0.4880 1.0
H H3 4 0.3290 0.2430 0.1790 1.0
H H4 4 0.3320 0.5210 0.2820 1.0
C C5 4 0.0923 0.0795 0.7387 1.0
C C6 4 0.3443 0.1630 0.6369 1.0
C C7 4 0.4401 0.6305 0.8118 1.0
N N8 4 0.2678 0.0586 0.7368 1.0
O O9 4 0.0121 0.6894 0.8410 1.0
O O10 4 0.3536 0.5199 0.7255 1.0
O O11 4 0.3604 0.7359 0.8777 1.0
]
|
[0.215,0.316,0.473,0.262,0.524,0.535,0.481,0.299,0.564,0.464,0.369,0.432,0.539,0.706,0.345,0.545,0.597,0.607,0.627,0.446,1.0,0.898,0.731,0.656,0.358,0.246,0.212,0.201,0.18,0.175,0.172,0.17,0.136,0.131,0.13,0.126,0.125,0.117,0.116,0.112]
|
COD
|
2243702
|
C3H6N4O3
|
data_[H24C12N16O12]
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 [Pna2_1]
_cell_length_a [7.2700]
_cell_length_b [9.9070]
_cell_length_c [8.5510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H6C3N4O3]
_chemical_formula_sum '[H24 C12 N16 O12]'
_cell_volume [615.8763]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0030 0.3050 0.7210 1.0
H H1 4 0.0690 0.8520 0.0280 1.0
H H2 4 0.0697 0.4788 0.1092 1.0
H H3 4 0.1510 0.8700 0.7460 1.0
H H4 4 0.1975 0.5135 0.8454 1.0
H H5 4 0.2360 0.7490 0.6830 1.0
C C6 4 0.0838 0.5616 0.0595 1.0
C C7 4 0.1497 0.7185 0.8849 1.0
C C8 4 0.1547 0.5800 0.9129 1.0
N N9 4 0.0382 0.6812 0.1198 1.0
N N10 4 0.0797 0.7766 0.0126 1.0
N N11 4 0.1072 0.1297 0.9171 1.0
N N12 4 0.2032 0.7904 0.7604 1.0
O O13 4 0.0520 0.0704 0.7981 1.0
O O14 4 0.1216 0.2557 0.9165 1.0
O O15 4 0.1464 0.0659 0.0376 1.0
]
|
[0.29,0.29,0.199,0.286,0.286,0.231,0.727,0.268,0.313,0.313,0.49,0.322,0.476,0.465,0.501,0.501,0.596,0.363,0.596,0.363,1.0,0.999,0.204,0.172,0.167,0.156,0.149,0.145,0.143,0.142,0.128,0.098,0.09,0.086,0.08,0.079,0.07,0.07,0.069,0.069]
|
COD
|
2238239
|
C8H12NO5PS2
|
data_[P2H24C16S4N2O10]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6634]
_cell_length_b [8.5514]
_cell_length_c [11.8716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PH12C8S2NO5]
_chemical_formula_sum '[P2 H24 C16 S4 N2 O10]'
_cell_volume [653.2054]
_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 0.2147 0.7500 0.1067 1.0
H H1 4 0.0929 0.0163 0.7727 1.0
H H2 4 0.1916 0.0817 0.1119 1.0
H H3 4 0.2222 0.0160 0.6078 1.0
H H4 4 0.3542 0.6679 0.4289 1.0
H H5 4 0.3981 0.1095 0.2092 1.0
H H6 4 0.4061 0.0423 0.0875 1.0
C C7 4 0.1203 0.1098 0.7397 1.0
C C8 4 0.1974 0.1100 0.6413 1.0
C C9 4 0.3293 0.0430 0.1457 1.0
C C10 2 0.0859 0.2500 0.7865 1.0
C C11 2 0.2367 0.2500 0.5937 1.0
S S12 2 0.2332 0.7500 0.9487 1.0
S S13 2 0.3549 0.2500 0.4767 1.0
N N14 2 0.3966 0.7500 0.4700 1.0
O O15 4 0.3035 0.1053 0.4156 1.0
O O16 4 0.3172 0.6128 0.1878 1.0
O O17 2 0.0232 0.2500 0.8914 1.0
]
|
[0.226,0.308,0.341,0.401,0.297,0.231,0.259,0.51,0.264,0.289,0.155,0.341,0.258,0.143,0.727,0.193,0.482,0.303,0.503,0.644,1.0,0.662,0.505,0.46,0.451,0.435,0.395,0.389,0.354,0.333,0.324,0.318,0.313,0.284,0.269,0.247,0.224,0.219,0.217,0.214]
|
COD
|
2238073
|
H10Li2O8Sn
|
data_[Li4Sn2H20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1028]
_cell_length_b [10.4708]
_cell_length_c [6.0003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Sn(H5O4)2]
_chemical_formula_sum '[Li4 Sn2 H20 O16]'
_cell_volume [337.7599]
_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 0.1716 0.0657 0.3439 1.0
Sn Sn1 2 0.5000 0.0000 0.0000 1.0
H H2 4 0.0175 0.1349 0.7071 1.0
H H3 4 0.1357 0.6229 0.6542 1.0
H H4 4 0.1965 0.6930 0.3659 1.0
H H5 4 0.3438 0.2053 0.7061 1.0
H H6 4 0.4344 0.6208 0.1278 1.0
O O7 4 0.1503 0.6277 0.8205 1.0
O O8 4 0.1780 0.6041 0.3926 1.0
O O9 4 0.2930 0.1177 0.6944 1.0
O O10 4 0.4076 0.1135 0.2227 1.0
]
|
[0.37,0.806,0.423,0.821,0.544,0.706,0.576,0.206,0.212,0.266,0.186,0.426,0.705,0.494,0.344,0.575,0.596,0.339,0.378,0.937,1.0,0.993,0.917,0.897,0.867,0.835,0.715,0.707,0.67,0.668,0.649,0.629,0.623,0.619,0.604,0.594,0.585,0.582,0.578,0.564]
|
COD
|
4320489
|
data_[Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.5271]
_cell_length_b [3.5271]
_cell_length_c [3.5271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ni]
_chemical_formula_sum '[Ni4]'
_cell_volume [43.8772]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.0000 0.0000 1.0
]
|
[-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
|
2206952
|
C6H10CoO10
|
data_[Co2H20C12O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9331]
_cell_length_b [11.2760]
_cell_length_c [9.6820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH10(C3O5)2]
_chemical_formula_sum '[Co2 H20 C12 O20]'
_cell_volume [538.5674]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.1039 0.1369 0.4311 1.0
H H2 4 0.1133 0.6794 0.1747 1.0
H H3 4 0.3170 0.0827 0.1830 1.0
H H4 4 0.4132 0.6810 0.8722 1.0
H H5 4 0.4160 0.5251 0.6550 1.0
C C6 4 0.0045 0.2059 0.3994 1.0
C C7 4 0.1738 0.7450 0.9843 1.0
C C8 4 0.2095 0.2095 0.8362 1.0
O O9 4 0.1923 0.6552 0.4374 1.0
O O10 4 0.2381 0.1053 0.8774 1.0
O O11 4 0.2791 0.0154 0.1604 1.0
O O12 4 0.3183 0.6572 0.9359 1.0
O O13 4 0.3494 0.2468 0.2415 1.0
]
|
[0.266,0.496,0.285,0.134,0.499,0.712,0.408,0.379,0.337,0.319,0.412,0.348,0.586,0.241,0.522,0.551,0.175,0.618,0.585,0.459,1.0,0.791,0.605,0.462,0.374,0.361,0.353,0.324,0.322,0.312,0.296,0.275,0.273,0.268,0.26,0.241,0.234,0.23,0.228,0.222]
|
COD
|
2217305
|
C10H6O4
|
data_[H48C80O32]
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 [Fdd2]
_cell_length_a [14.9030]
_cell_length_b [30.5110]
_cell_length_c [3.7770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H3C5O2]
_chemical_formula_sum '[H48 C80 O32]'
_cell_volume [1717.4224]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0160 0.3225 0.3472 1.0
H H1 16 0.0735 0.1154 0.6673 1.0
H H2 16 0.0751 0.2453 0.7178 1.0
C C3 16 0.0017 0.0253 0.1610 1.0
C C4 16 0.0412 0.1786 0.7488 1.0
C C5 16 0.0785 0.4527 0.7841 1.0
C C6 16 0.0912 0.1445 0.6479 1.0
C C7 16 0.0922 0.2165 0.6764 1.0
O O8 16 0.0678 0.0438 0.0436 1.0
O O9 16 0.0782 0.4078 0.7625 1.0
]
|
[0.428,0.843,0.689,0.679,0.557,0.272,0.557,0.557,0.918,0.918,0.543,0.871,0.865,0.689,0.877,0.701,0.296,0.992,0.849,0.259,1.0,0.78,0.668,0.295,0.28,0.246,0.163,0.083,0.032,0.023,0.021,0.017,0.017,0.016,0.015,0.009,0.006,0.006,0.003,0.002]
|
COD
|
2203460
|
C12H8N4S
|
data_[H32C48S4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.1790]
_cell_length_b [5.8223]
_cell_length_c [7.1690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C12SN4]
_chemical_formula_sum '[H32 C48 S4 N16]'
_cell_volume [1051.1423]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0917 0.0259 0.1507 1.0
H H1 8 0.1310 0.3935 0.3675 1.0
H H2 8 0.1792 0.0789 0.1593 1.0
H H3 8 0.2170 0.4721 0.3706 1.0
C C4 8 0.0451 0.3492 0.7523 1.0
C C5 8 0.1008 0.2997 0.7568 1.0
C C6 8 0.1163 0.0908 0.6950 1.0
C C7 8 0.1396 0.4651 0.8238 1.0
C C8 8 0.1693 0.0609 0.7012 1.0
C C9 8 0.1913 0.4161 0.8244 1.0
S S10 4 0.0000 0.1325 0.7500 1.0
N N11 8 0.0263 0.4433 0.2518 1.0
N N12 8 0.2065 0.2180 0.7628 1.0
]
|
[0.156,0.232,0.269,0.269,0.315,0.322,0.35,0.385,0.417,0.322,0.794,0.935,0.774,0.506,0.954,0.95,0.793,0.385,0.54,0.606,1.0,0.2,0.153,0.11,0.102,0.072,0.062,0.038,0.036,0.035,0.035,0.035,0.034,0.032,0.032,0.031,0.03,0.029,0.029,0.028]
|
COD
|
2210102
|
Cr2HgO4
|
data_[Cr16Hg8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.6443]
_cell_length_b [8.6443]
_cell_length_c [8.6443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Cr2HgO4]
_chemical_formula_sum '[Cr16 Hg8 O32]'
_cell_volume [645.9360]
_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
[
Cr Cr0 16 0.1250 0.1250 0.6250 1.0
Hg Hg1 8 0.0000 0.0000 0.0000 1.0
O O2 32 0.1047 0.1047 0.3953 1.0
]
|
[0.464,0.508,0.96,0.673,0.878,0.613,0.613,0.197,0.96,0.847,0.847,0.805,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.813,0.713,0.638,0.449,0.449,0.209,0.133,0.09,0.056,0.032,0.004,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2236883
|
C6H10ClN3
|
data_[H80C48N24Cl8]
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 [16.3720]
_cell_length_b [8.7950]
_cell_length_c [12.0070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C6N3Cl]
_chemical_formula_sum '[H80 C48 N24 Cl8]'
_cell_volume [1643.0454]
_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 0.0375 0.4817 0.8758 1.0
H H1 8 0.0703 0.0334 0.8814 1.0
H H2 8 0.0781 0.3555 0.4013 1.0
H H3 8 0.0937 0.3416 0.0523 1.0
H H4 8 0.1003 0.4610 0.3094 1.0
H H5 8 0.1063 0.0665 0.4853 1.0
H H6 8 0.1560 0.1756 0.2215 1.0
H H7 8 0.1585 0.1678 0.8037 1.0
H H8 8 0.2377 0.2501 0.3095 1.0
H H9 8 0.2478 0.1166 0.2282 1.0
C C10 8 0.0879 0.4586 0.3825 1.0
C C11 8 0.1490 0.3726 0.0571 1.0
C C12 8 0.1623 0.4773 0.9772 1.0
C C13 8 0.1928 0.0360 0.9384 1.0
C C14 8 0.2146 0.2048 0.2334 1.0
C C15 8 0.2181 0.3165 0.1422 1.0
N N16 8 0.1139 0.0037 0.4346 1.0
N N17 8 0.2032 0.1349 0.8572 1.0
N N18 8 0.2404 0.4777 0.4787 1.0
Cl Cl19 8 0.0604 0.2019 0.6306 1.0
]
|
[0.333,0.351,0.403,0.498,0.423,0.421,0.585,0.609,0.293,0.258,0.654,0.454,0.165,0.172,0.72,0.378,0.348,0.825,0.594,0.818,1.0,0.533,0.495,0.421,0.398,0.343,0.332,0.264,0.254,0.251,0.248,0.246,0.216,0.214,0.189,0.173,0.168,0.162,0.156,0.14]
|
COD
|
2221613
|
C7H6ClNS
|
data_[H24C28S4N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1592]
_cell_length_b [9.0934]
_cell_length_c [10.8915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7SNCl]
_chemical_formula_sum '[H24 C28 S4 N4 Cl4]'
_cell_volume [795.5384]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0925 0.0397 0.8485 1.0
H H1 4 0.1046 0.0724 0.6028 1.0
H H2 4 0.1776 0.2025 0.6758 1.0
H H3 4 0.1937 0.6984 0.3693 1.0
H H4 4 0.3647 0.1427 0.1808 1.0
H H5 4 0.4641 0.5963 0.7020 1.0
C C6 4 0.1491 0.2318 0.5004 1.0
C C7 4 0.1671 0.0128 0.9197 1.0
C C8 4 0.2172 0.1167 0.0129 1.0
C C9 4 0.2270 0.6296 0.4319 1.0
C C10 4 0.3294 0.0743 0.1182 1.0
C C11 4 0.3367 0.6684 0.5379 1.0
C C12 4 0.3893 0.5685 0.6312 1.0
S S13 4 0.0844 0.1526 0.3619 1.0
N N14 4 0.1431 0.1606 0.6052 1.0
Cl Cl15 4 0.4113 0.6524 0.0535 1.0
]
|
[0.28,0.269,0.301,0.44,0.34,0.33,0.27,0.433,0.334,0.515,0.602,0.501,0.341,0.386,0.51,0.683,0.413,0.354,0.616,0.617,1.0,0.839,0.408,0.282,0.23,0.226,0.212,0.188,0.182,0.164,0.161,0.16,0.158,0.153,0.143,0.127,0.124,0.121,0.111,0.109]
|
COD
|
2234505
|
C4H14BiCl5N8O2
|
data_[Bi4H56C16N32Cl20O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3795]
_cell_length_b [20.7060]
_cell_length_c [11.0280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BiH14C4N8Cl5O2]
_chemical_formula_sum '[Bi4 H56 C16 N32 Cl20 O8]'
_cell_volume [1685.0776]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.1288 0.2500 0.9326 1.0
H H1 8 0.0118 0.1611 0.2550 1.0
H H2 8 0.0473 0.1419 0.4402 1.0
H H3 8 0.0580 0.1149 0.1562 1.0
H H4 8 0.0918 0.1450 0.6381 1.0
H H5 8 0.1681 0.0889 0.7054 1.0
H H6 8 0.1882 0.0175 0.2163 1.0
H H7 8 0.2194 0.0054 0.3479 1.0
C C8 8 0.1179 0.0826 0.3141 1.0
C C9 8 0.1598 0.0760 0.5363 1.0
N N10 8 0.0551 0.1245 0.2320 1.0
N N11 8 0.1010 0.1053 0.4317 1.0
N N12 8 0.1374 0.1068 0.6381 1.0
N N13 8 0.1813 0.0301 0.2905 1.0
Cl Cl14 8 0.1373 0.1198 0.9336 1.0
Cl Cl15 4 0.0406 0.7500 0.2936 1.0
Cl Cl16 4 0.1406 0.7500 0.6144 1.0
Cl Cl17 4 0.1544 0.7500 0.9355 1.0
O O18 8 0.2300 0.0170 0.5350 1.0
]
|
[0.755,0.551,0.304,0.548,0.283,0.83,0.639,0.355,0.806,0.287,0.714,0.361,0.385,0.295,0.095,0.25,0.477,0.983,0.168,0.58,1.0,0.847,0.844,0.474,0.414,0.369,0.334,0.324,0.316,0.269,0.256,0.248,0.238,0.236,0.234,0.231,0.228,0.223,0.223,0.219]
|
COD
|
2016454
|
C10H8Cd2KN15O4
|
data_[K4Cd8H32C40N60O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [11.8540]
_cell_length_b [11.8540]
_cell_length_c [15.1708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [KCd2H8C10N15O4]
_chemical_formula_sum '[K4 Cd8 H32 C40 N60 O16]'
_cell_volume [2131.7601]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.0000 1.0
Cd Cd1 8 0.2483 0.2483 0.5085 1.0
H H2 16 0.0060 0.9190 0.6940 0.325
H H3 16 0.0500 0.8710 0.5170 0.5
H H4 16 0.0820 0.8410 0.7410 0.675
H H5 8 0.1140 0.1140 0.4152 1.0
C C6 16 0.0867 0.6960 0.3179 1.0
C C7 16 0.0937 0.6912 0.1673 1.0
C C8 8 0.0674 0.0674 0.0935 1.0
N N9 16 0.0424 0.7127 0.2407 1.0
N N10 16 0.1135 0.3140 0.6103 1.0
N N11 16 0.1282 0.3239 0.9023 1.0
N N12 8 0.1297 0.8703 0.9346 1.0
N N13 4 0.0000 0.0000 0.1327 1.0
O O14 8 0.1143 0.1143 0.4682 1.0
O O15 8 0.1385 0.1385 0.2896 0.675
O O16 8 0.0774 0.0774 0.3069 0.325
]
|
[0.552,0.26,0.844,0.738,0.398,0.211,0.43,0.641,0.846,0.211,0.428,0.755,0.43,0.971,0.533,0.917,0.353,0.961,0.588,0.553,1.0,0.996,0.8,0.644,0.53,0.522,0.492,0.478,0.445,0.438,0.414,0.396,0.395,0.392,0.371,0.37,0.335,0.325,0.321,0.312]
|
COD
|
2019456
|
Au2GaMg
|
data_[Mg2Ga2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4015]
_cell_length_b [4.4015]
_cell_length_c [8.5398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MgGaAu2]
_chemical_formula_sum '[Mg2 Ga2 Au4]'
_cell_volume [143.2781]
_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
[
Mg Mg0 2 0.3333 0.6667 0.7500 1.0
Ga Ga1 2 0.0000 0.0000 0.0000 1.0
Au Au2 4 0.3333 0.6667 0.0884 1.0
]
|
[0.455,0.829,0.439,0.987,0.647,0.818,0.728,0.892,0.231,0.515,0.784,0.944,0.284,0.872,0.543,0.259,0.544,0.923,0.729,0.73,1.0,0.626,0.536,0.514,0.426,0.347,0.32,0.283,0.279,0.208,0.189,0.161,0.143,0.13,0.122,0.113,0.104,0.1,0.096,0.081]
|
COD
|
2209883
|
C5H7NO3
|
data_[H112C80N16O48]
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 [Fdd2]
_cell_length_a [18.2120]
_cell_length_b [18.3180]
_cell_length_c [7.5330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H7C5NO3]
_chemical_formula_sum '[H112 C80 N16 O48]'
_cell_volume [2513.0647]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0188 0.0772 0.9240 1.0
H H1 16 0.0336 0.4244 0.9381 1.0
H H2 16 0.0475 0.1988 0.3284 1.0
H H3 16 0.0619 0.3334 0.5964 1.0
H H4 16 0.0870 0.4925 0.9778 1.0
H H5 16 0.0931 0.3260 0.4028 1.0
H H6 16 0.1202 0.3478 0.0274 1.0
C C7 16 0.0478 0.1740 0.8421 1.0
C C8 16 0.0676 0.3585 0.4838 1.0
C C9 16 0.0786 0.4424 0.9768 1.0
C C10 16 0.1124 0.4263 0.5106 1.0
C C11 16 0.1205 0.1477 0.7793 1.0
N N12 16 0.0039 0.1238 0.9125 1.0
O O13 16 0.0300 0.2390 0.8315 1.0
O O14 16 0.0712 0.1610 0.3184 1.0
O O15 16 0.0901 0.4872 0.4832 1.0
]
|
[0.307,0.304,0.304,0.437,0.768,0.44,0.709,0.628,0.933,0.584,0.934,0.151,0.86,0.583,0.904,0.946,0.755,0.304,0.537,0.437,1.0,0.925,0.897,0.869,0.324,0.234,0.223,0.214,0.197,0.19,0.187,0.159,0.152,0.145,0.139,0.135,0.134,0.129,0.125,0.116]
|
COD
|
3500028
|
C11H8O
|
data_[H32C44O4]
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 [6.3287]
_cell_length_b [7.4523]
_cell_length_c [16.8507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C11O]
_chemical_formula_sum '[H32 C44 O4]'
_cell_volume [793.8516]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0100 0.5146 0.6672 1.0
H H1 4 0.1460 0.7200 0.0163 1.0
H H2 4 0.1630 0.0830 0.4368 1.0
H H3 4 0.1800 0.5029 0.8011 1.0
H H4 4 0.2430 0.2110 0.6297 1.0
H H5 4 0.2820 0.5550 0.4255 1.0
H H6 4 0.4060 0.2180 0.7586 1.0
H H7 4 0.4340 0.7198 0.6024 1.0
C C8 4 0.0439 0.1036 0.3996 1.0
C C9 4 0.0526 0.0569 0.3214 1.0
C C10 4 0.1146 0.5482 0.3151 1.0
C C11 4 0.1198 0.5945 0.2332 1.0
C C12 4 0.1377 0.6869 0.0722 1.0
C C13 4 0.2803 0.5874 0.3669 1.0
C C14 4 0.3023 0.6805 0.2048 1.0
C C15 4 0.3088 0.7235 0.1228 1.0
C C16 4 0.3616 0.2265 0.1047 1.0
C C17 4 0.4601 0.6782 0.3393 1.0
C C18 4 0.4713 0.7220 0.2602 1.0
O O19 4 0.3557 0.1943 0.0343 1.0
]
|
[0.272,0.328,0.232,0.309,0.57,0.211,0.837,0.265,0.33,0.527,0.852,0.547,0.796,0.436,0.117,0.544,0.688,0.728,0.497,0.915,1.0,0.795,0.677,0.639,0.535,0.456,0.322,0.321,0.313,0.313,0.26,0.26,0.203,0.198,0.182,0.175,0.166,0.164,0.159,0.144]
|
COD
|
2224349
|
C4H10Fe2N4O6S2
|
data_[Fe8H40C16S8N16O24]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.9430]
_cell_length_b [5.0070]
_cell_length_c [14.9310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeH5C2SN2O3]
_chemical_formula_sum '[Fe8 H40 C16 S8 N16 O24]'
_cell_volume [1263.0401]
_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
[
Fe Fe0 8 0.0623 0.0096 0.5621 1.0
H H1 8 0.0810 0.1523 0.2907 1.0
H H2 8 0.1190 0.0613 0.8615 1.0
H H3 8 0.1747 0.4791 0.3551 1.0
H H4 8 0.2164 0.2436 0.4142 1.0
H H5 8 0.2409 0.3487 0.2544 1.0
C C6 8 0.1083 0.1311 0.3513 1.0
C C7 8 0.1855 0.2848 0.3569 1.0
S S8 8 0.0454 0.2568 0.4358 1.0
N N9 8 0.0647 0.2257 0.6470 1.0
N N10 8 0.1397 0.1950 0.0569 1.0
O O11 8 0.0776 0.3658 0.7094 1.0
O O12 8 0.1978 0.3213 0.0663 1.0
O O13 8 0.2298 0.2112 0.2831 1.0
]
|
[0.34,0.543,0.9,0.435,0.759,0.596,0.676,0.695,0.264,0.968,0.402,0.692,0.247,0.504,0.416,0.694,0.398,0.132,0.629,0.475,1.0,0.867,0.861,0.797,0.635,0.62,0.554,0.528,0.486,0.482,0.469,0.403,0.399,0.385,0.381,0.37,0.358,0.344,0.34,0.312]
|
COD
|
2211528
|
Mn3O6Te
|
data_[Mn18Te6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.8673]
_cell_length_b [8.8673]
_cell_length_c [10.6729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mn3TeO6]
_chemical_formula_sum '[Mn18 Te6 O36]'
_cell_volume [726.7681]
_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
[
Mn Mn0 18 0.0384 0.2642 0.2130 1.0
Te Te1 3 0.0000 0.0000 0.0000 1.0
Te Te2 3 0.0000 0.0000 0.5000 1.0
O O3 18 0.0266 0.1828 0.8895 1.0
O O4 18 0.0307 0.1963 0.4028 1.0
]
|
[0.923,0.877,0.921,0.561,0.613,0.608,0.489,0.484,0.689,0.484,0.702,0.542,0.954,0.358,0.355,0.866,0.609,0.939,0.773,0.877,1.0,0.71,0.696,0.656,0.613,0.473,0.454,0.422,0.342,0.301,0.294,0.278,0.277,0.244,0.18,0.136,0.124,0.104,0.073,0.071]
|
COD
|
2204345
|
C12H22O6Zn
|
data_[Zn1H22C12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2986]
_cell_length_b [7.4809]
_cell_length_c [10.4575]
_cell_angle_alpha [69.1840]
_cell_angle_beta [81.3850]
_cell_angle_gamma [75.4850]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH22(C2O)6]
_chemical_formula_sum '[Zn1 H22 C12 O6]'
_cell_volume [374.2479]
_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
[
Zn Zn0 1 0.5000 0.5000 0.0000 1.0
H H1 2 0.0558 0.2949 0.6206 1.0
H H2 2 0.0872 0.7663 0.5994 1.0
H H3 2 0.0933 0.1438 0.7731 1.0
H H4 2 0.1540 0.3200 0.9700 1.0
H H5 2 0.1648 0.1286 0.1852 1.0
H H6 2 0.2301 0.3276 0.7195 1.0
H H7 2 0.2471 0.9309 0.5788 1.0
H H8 2 0.2537 0.0063 0.0818 1.0
H H9 2 0.3180 0.4733 0.4178 1.0
H H10 2 0.3463 0.7767 0.4987 1.0
H H11 2 0.4689 0.0518 0.1512 1.0
C C12 2 0.0747 0.2816 0.7156 1.0
C C13 2 0.1646 0.5974 0.2327 1.0
C C14 2 0.2619 0.7951 0.5845 1.0
C C15 2 0.2964 0.1029 0.1137 1.0
C C16 2 0.3487 0.4713 0.3264 1.0
C C17 2 0.4245 0.6581 0.7029 1.0
O O18 2 0.1781 0.6173 0.1057 1.0
O O19 2 0.2993 0.2808 0.0013 1.0
O O20 2 0.3410 0.6723 0.8193 1.0
]
|
[0.292,0.483,0.501,0.434,0.271,0.312,0.27,0.414,0.609,0.549,0.312,0.29,0.379,0.21,0.417,0.615,0.437,0.497,0.572,0.215,1.0,0.432,0.424,0.405,0.382,0.32,0.314,0.301,0.294,0.267,0.254,0.251,0.227,0.226,0.218,0.218,0.212,0.21,0.209,0.204]
|
COD
|
1548728
|
C7H5NO3
|
data_[H10C14N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [3.7363]
_cell_length_b [7.0071]
_cell_length_c [12.5877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H5C7NO3]
_chemical_formula_sum '[H10 C14 N2 O6]'
_cell_volume [328.3912]
_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 0.0366 0.5628 0.3125 1.0
H H1 2 0.0874 0.6276 0.1317 1.0
H H2 2 0.1013 0.4250 0.9394 1.0
H H3 2 0.1298 0.1519 0.5125 1.0
H H4 2 0.4034 0.5886 0.6492 1.0
C C5 2 0.0102 0.2208 0.8241 1.0
C C6 2 0.0419 0.1822 0.7167 1.0
C C7 2 0.1223 0.3963 0.8664 1.0
C C8 2 0.1883 0.3182 0.6516 1.0
C C9 2 0.2287 0.2692 0.5389 1.0
C C10 2 0.2661 0.5293 0.7996 1.0
C C11 2 0.3034 0.4954 0.6929 1.0
N N12 2 0.3901 0.7134 0.8454 1.0
O O13 2 0.3141 0.7536 0.9356 1.0
O O14 2 0.3805 0.3696 0.4780 1.0
O O15 2 0.4341 0.3173 0.2089 1.0
]
|
[0.282,0.282,0.283,0.301,0.301,0.236,0.27,0.657,0.472,0.472,0.657,0.494,0.494,0.211,0.211,0.48,0.398,0.372,0.576,0.576,1.0,0.985,0.795,0.772,0.769,0.702,0.666,0.506,0.504,0.5,0.5,0.463,0.463,0.41,0.405,0.336,0.312,0.309,0.298,0.298]
|
COD
|
2228286
|
C4H2N2O4
|
data_[H4C8N4O8]
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 [5.1630]
_cell_length_b [8.6220]
_cell_length_c [6.5778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HC2NO2]
_chemical_formula_sum '[H4 C8 N4 O8]'
_cell_volume [242.8273]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3378 0.6638 0.7981 1.0
C C1 4 0.1007 0.1365 0.9386 1.0
C C2 4 0.3292 0.0281 0.1461 1.0
N N3 4 0.2081 0.6005 0.6856 1.0
O O4 4 0.2009 0.2490 0.8940 1.0
O O5 4 0.3967 0.5581 0.2354 1.0
]
|
[0.478,0.324,0.553,0.401,0.293,0.229,0.463,0.385,0.214,0.84,0.465,0.434,0.636,0.229,0.4,0.641,0.459,0.302,0.727,0.661,1.0,0.719,0.571,0.515,0.506,0.404,0.384,0.354,0.345,0.325,0.312,0.298,0.294,0.268,0.236,0.175,0.173,0.171,0.151,0.143]
|
COD
|
2210121
|
C16H20N2S4
|
data_[H40C32S8N4]
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 [14.2800]
_cell_length_b [5.1581]
_cell_length_c [12.2500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C8S2N]
_chemical_formula_sum '[H40 C32 S8 N4]'
_cell_volume [876.3283]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0185 0.0226 0.6916 1.0
H H1 4 0.0899 0.7097 0.4242 1.0
H H2 4 0.1232 0.0168 0.1207 1.0
H H3 4 0.1245 0.6692 0.7220 1.0
H H4 4 0.2156 0.2043 0.9609 1.0
H H5 4 0.2392 0.0925 0.3767 1.0
H H6 4 0.3683 0.1342 0.5279 1.0
H H7 4 0.3731 0.0668 0.0071 1.0
H H8 4 0.4138 0.0514 0.3621 1.0
H H9 4 0.4918 0.2224 0.4424 1.0
C C10 4 0.0113 0.0126 0.6143 1.0
C C11 4 0.0539 0.6736 0.9553 1.0
C C12 4 0.0663 0.6634 0.0712 1.0
C C13 4 0.1360 0.6599 0.6472 1.0
C C14 4 0.2548 0.2353 0.9076 1.0
C C15 4 0.2887 0.5359 0.2663 1.0
C C16 4 0.3583 0.2332 0.9701 1.0
C C17 4 0.4261 0.2208 0.3970 1.0
S S18 4 0.2620 0.7325 0.6563 1.0
S S19 4 0.4128 0.0351 0.7895 1.0
N N20 4 0.2270 0.0456 0.8153 1.0
]
|
[0.413,0.18,0.88,0.406,0.226,0.429,0.414,0.395,0.388,0.831,0.31,0.821,0.243,0.345,0.539,0.313,0.247,0.667,0.591,0.591,1.0,0.973,0.565,0.544,0.542,0.54,0.539,0.462,0.322,0.302,0.282,0.274,0.26,0.256,0.248,0.239,0.237,0.228,0.218,0.215]
|
COD
|
2215379
|
C11H11FeNO5
|
data_[Fe4H44C44N4O20]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2856]
_cell_length_b [19.3652]
_cell_length_c [8.8571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [FeH11C11NO5]
_chemical_formula_sum '[Fe4 H44 C44 N4 O20]'
_cell_volume [1249.6226]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.2500 0.2500 0.7500 1.0
H H1 16 0.0314 0.1724 0.2815 0.25
H H2 16 0.0490 0.3387 0.2470 0.25
H H3 16 0.0744 0.1590 0.0713 0.25
H H4 16 0.0884 0.2434 0.3522 0.25
H H5 16 0.1198 0.2248 0.3337 0.25
H H6 16 0.1234 0.1599 0.1410 0.25
H H7 16 0.2266 0.0564 0.9604 1.0
H H8 8 0.0000 0.1753 0.0067 0.5
C C9 16 0.1624 0.4661 0.5233 1.0
C C10 8 0.0000 0.0689 0.5460 1.0
C C11 8 0.0000 0.1434 0.5959 1.0
C C12 8 0.0000 0.1766 0.1521 0.5
C C13 8 0.0000 0.2204 0.2896 0.5
C C14 8 0.0000 0.2233 0.0094 0.5
N N15 4 0.0000 0.2500 0.1474 1.0
O O16 16 0.1532 0.1714 0.6139 1.0
O O17 4 0.0000 0.2500 0.8890 1.0
]
|
[0.29,0.413,0.204,0.597,0.604,0.881,0.426,0.635,0.963,0.189,0.355,0.54,0.552,0.626,0.392,0.5,0.572,0.382,0.829,0.873,1.0,0.805,0.583,0.486,0.312,0.271,0.265,0.263,0.254,0.252,0.212,0.212,0.209,0.202,0.183,0.174,0.172,0.16,0.155,0.14]
|
COD
|
2019526
|
C12H32Cl2Cs2O10
|
data_[Cs8H128C48Cl8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [14.2567]
_cell_length_b [10.4542]
_cell_length_c [16.0386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsH16C6ClO5]
_chemical_formula_sum '[Cs8 H128 C48 Cl8 O40]'
_cell_volume [2390.4313]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0000 0.0996 0.6008 1.0
H H1 16 0.0470 0.4080 0.6570 1.0
H H2 16 0.0834 0.3428 0.1587 1.0
H H3 16 0.0836 0.3362 0.0588 1.0
H H4 16 0.1626 0.1423 0.1628 1.0
H H5 16 0.1952 0.4106 0.5431 1.0
H H6 16 0.2239 0.2491 0.1161 1.0
H H7 16 0.2440 0.0198 0.5881 1.0
H H8 8 0.1730 0.3490 0.7500 1.0
H H9 8 0.2060 0.4600 0.7500 1.0
C C10 16 0.0823 0.2842 0.1103 1.0
C C11 16 0.1658 0.1976 0.1128 1.0
C C12 16 0.2466 0.0382 0.0394 1.0
Cl Cl13 8 0.1761 0.1164 0.7500 1.0
O O14 16 0.1671 0.1207 0.0396 1.0
O O15 8 0.0000 0.2086 0.1124 1.0
O O16 8 0.0000 0.3914 0.6284 1.0
O O17 8 0.1480 0.4205 0.7500 1.0
]
|
[0.188,0.687,0.411,0.449,0.939,0.965,0.85,0.502,0.739,0.851,0.48,0.634,0.655,0.658,0.234,0.825,0.778,0.867,0.821,0.773,1.0,0.905,0.804,0.744,0.702,0.642,0.603,0.573,0.572,0.548,0.542,0.542,0.54,0.533,0.52,0.517,0.491,0.486,0.448,0.448]
|
COD
|
2012921
|
Nd2Te3
|
data_[Nd8Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1856]
_cell_length_b [4.3869]
_cell_length_c [11.8687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd2Te3]
_chemical_formula_sum '[Nd8 Te12]'
_cell_volume [634.4652]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0153 0.2500 0.3125 1.0
Nd Nd1 4 0.1960 0.2500 0.0007 1.0
Te Te2 4 0.0438 0.7500 0.1236 1.0
Te Te3 4 0.1196 0.2500 0.5569 1.0
Te Te4 4 0.2260 0.7500 0.8000 1.0
]
|
[0.166,0.334,0.842,0.257,0.864,0.735,0.57,0.343,0.638,0.35,0.398,0.776,0.718,0.991,0.812,0.93,0.597,0.407,0.632,0.495,1.0,0.483,0.464,0.382,0.313,0.257,0.253,0.195,0.192,0.189,0.186,0.183,0.173,0.17,0.168,0.166,0.159,0.158,0.154,0.152]
|
COD
|
2015610
|
C7H6Cl2N2O
|
data_[H24C28N8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.1188]
_cell_length_b [3.8801]
_cell_length_c [13.6029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7N2Cl2O]
_chemical_formula_sum '[H24 C28 N8 Cl8 O4]'
_cell_volume [797.8309]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1089 0.0651 0.9978 1.0
H H1 4 0.1318 0.0803 0.7782 1.0
H H2 4 0.2766 0.2195 0.2862 1.0
H H3 4 0.4232 0.0110 0.0367 1.0
H H4 4 0.4557 0.0863 0.8465 1.0
H H5 4 0.4771 0.0961 0.3812 1.0
C C6 4 0.1074 0.2413 0.6372 1.0
C C7 4 0.1435 0.0998 0.0560 1.0
C C8 4 0.1568 0.1920 0.7232 1.0
C C9 4 0.2308 0.5077 0.5610 1.0
C C10 4 0.2430 0.1911 0.2270 1.0
C C11 4 0.2827 0.0325 0.1467 1.0
C C12 4 0.3750 0.5969 0.6653 1.0
N N13 4 0.4340 0.5681 0.5938 1.0
N N14 4 0.4778 0.1877 0.8948 1.0
Cl Cl15 4 0.0018 0.6053 0.8687 1.0
Cl Cl16 4 0.2718 0.7030 0.4559 1.0
O O17 4 0.3954 0.7165 0.7471 1.0
]
|
[0.296,0.589,0.831,0.525,0.273,0.53,0.589,0.367,0.674,0.332,0.547,0.867,0.771,0.934,0.595,0.771,0.098,0.681,0.889,0.475,1.0,0.968,0.678,0.44,0.403,0.364,0.36,0.353,0.315,0.306,0.293,0.291,0.276,0.263,0.244,0.224,0.219,0.215,0.209,0.189]
|
COD
|
2013022
|
C8H6O2
|
data_[H24C32O8]
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 [3.7760]
_cell_length_b [11.1710]
_cell_length_c [15.3687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4O]
_chemical_formula_sum '[H24 C32 O8]'
_cell_volume [639.9601]
_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 0.0618 0.0139 0.2874 1.0
H H1 4 0.1095 0.6116 0.4701 1.0
H H2 4 0.2014 0.0682 0.4421 1.0
H H3 4 0.2083 0.2497 0.1356 1.0
H H4 4 0.3457 0.6940 0.7287 1.0
H H5 4 0.3617 0.5589 0.6139 1.0
C C6 4 0.0711 0.5857 0.2257 1.0
C C7 4 0.0724 0.2238 0.4998 1.0
C C8 4 0.0751 0.6732 0.1538 1.0
C C9 4 0.0845 0.1432 0.4310 1.0
C C10 4 0.0980 0.6659 0.5172 1.0
C C11 4 0.2404 0.7148 0.6704 1.0
C C12 4 0.2412 0.1951 0.5906 1.0
C C13 4 0.2508 0.6348 0.6025 1.0
O O14 4 0.2270 0.5998 0.3004 1.0
O O15 4 0.4184 0.1067 0.6120 1.0
]
|
[0.318,0.29,0.276,0.265,0.329,0.356,0.263,0.342,0.176,0.516,0.556,0.579,0.537,0.219,0.498,0.314,0.374,0.713,0.656,0.425,1.0,0.49,0.421,0.389,0.362,0.348,0.337,0.335,0.297,0.29,0.154,0.14,0.135,0.128,0.119,0.111,0.108,0.098,0.096,0.094]
|
COD
|
2108912
|
C4H7N5O3
|
data_[H28C16N20O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1064]
_cell_length_b [10.1978]
_cell_length_c [13.8670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C4N5O3]
_chemical_formula_sum '[H28 C16 N20 O12]'
_cell_volume [712.4966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0417 0.1710 0.4980 1.0
H H1 4 0.1877 0.0629 0.0545 1.0
H H2 4 0.2069 0.0776 0.7910 1.0
H H3 4 0.2286 0.5675 0.3022 1.0
H H4 4 0.3414 0.2173 0.3300 1.0
H H5 4 0.3464 0.5508 0.0904 1.0
H H6 4 0.3972 0.1542 0.1023 1.0
C C7 4 0.1066 0.7106 0.0381 1.0
C C8 4 0.3244 0.6413 0.0878 1.0
C C9 4 0.4770 0.5233 0.6291 1.0
C C10 4 0.4952 0.7323 0.1310 1.0
N N11 4 0.1364 0.6616 0.5486 1.0
N N12 4 0.2476 0.6475 0.8246 1.0
N N13 4 0.2935 0.0096 0.8150 1.0
N N14 4 0.3385 0.0757 0.0910 1.0
N N15 4 0.3791 0.6478 0.6057 1.0
O O16 4 0.0875 0.7378 0.7929 1.0
O O17 4 0.1674 0.5342 0.8236 1.0
O O18 4 0.4843 0.6736 0.8566 1.0
]
|
[0.218,0.206,0.353,0.445,0.365,0.195,0.443,0.24,0.454,0.418,0.565,0.427,0.634,0.646,0.599,0.535,0.434,0.527,0.3,0.408,1.0,0.377,0.371,0.329,0.319,0.288,0.271,0.261,0.24,0.222,0.215,0.189,0.184,0.141,0.141,0.132,0.127,0.123,0.122,0.122]
|
COD
|
2102109
|
C9H9NO
|
data_[H36C36N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5840]
_cell_length_b [5.0840]
_cell_length_c [16.0470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9NO]
_chemical_formula_sum '[H36 C36 N4 O4]'
_cell_volume [779.9288]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0660 0.1980 0.7130 1.0
H H1 4 0.0900 0.2160 0.9310 1.0
H H2 4 0.1420 0.5680 0.5710 1.0
H H3 4 0.1450 0.7190 0.8634 1.0
H H4 4 0.2940 0.1940 0.7680 1.0
H H5 4 0.3510 0.6140 0.4290 1.0
H H6 4 0.3710 0.5620 0.6220 1.0
H H7 4 0.4580 0.6210 0.2260 1.0
H H8 4 0.4690 0.7130 0.9680 1.0
C C9 4 0.0648 0.1276 0.3993 1.0
C C10 4 0.0809 0.6225 0.1367 1.0
C C11 4 0.1282 0.0613 0.6961 1.0
C C12 4 0.1619 0.5530 0.8932 1.0
C C13 4 0.1751 0.6912 0.6118 1.0
C C14 4 0.2658 0.0588 0.7287 1.0
C C15 4 0.3059 0.5155 0.9320 1.0
C C16 4 0.3130 0.6918 0.6446 1.0
C C17 4 0.3577 0.6235 0.2021 1.0
N N18 4 0.3872 0.7271 0.9375 1.0
O O19 4 0.3471 0.2028 0.4569 1.0
]
|
[0.845,0.903,0.642,0.773,0.795,0.763,0.876,0.988,0.988,0.781,0.785,0.876,0.855,0.785,0.748,0.921,0.811,0.781,0.87,0.885,1.0,1.0,0.977,0.977,0.977,0.977,0.977,0.977,0.977,0.966,0.966,0.966,0.966,0.966,0.966,0.966,0.954,0.954,0.954,0.954]
|
COD
|
2013567
|
C8HKN4O2
|
data_[K4H4C32N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.1614]
_cell_length_b [9.3910]
_cell_length_c [21.5710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KHC8(N2O)2]
_chemical_formula_sum '[K4 H4 C32 N16 O8]'
_cell_volume [839.7548]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1453 0.6131 0.9006 1.0
H H1 4 0.0950 0.6640 0.2260 1.0
C C2 4 0.1780 0.6254 0.7198 1.0
C C3 4 0.2696 0.0154 0.9380 1.0
C C4 4 0.3241 0.6980 0.1543 1.0
C C5 4 0.3285 0.2323 0.4608 1.0
C C6 4 0.3456 0.5585 0.6718 1.0
C C7 4 0.3752 0.0909 0.1676 1.0
C C8 4 0.3885 0.1510 0.9213 1.0
C C9 4 0.4417 0.6616 0.6308 1.0
N N10 4 0.1679 0.7283 0.2057 1.0
N N11 4 0.1762 0.5957 0.4484 1.0
N N12 4 0.2725 0.1441 0.4949 1.0
N N13 4 0.3943 0.2116 0.1635 1.0
O O14 4 0.0596 0.5709 0.7636 1.0
O O15 4 0.3616 0.5816 0.1319 1.0
]
|
[0.314,0.486,0.35,0.288,0.388,0.283,0.432,0.332,0.383,0.628,0.426,0.319,0.497,0.405,0.399,0.268,0.664,0.34,0.366,0.383,1.0,0.328,0.271,0.216,0.212,0.202,0.199,0.167,0.143,0.133,0.125,0.118,0.111,0.103,0.102,0.099,0.098,0.097,0.093,0.091]
|
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