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
|
2104008
|
O13V6
|
data_[V12O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [10.0605]
_cell_length_b [3.7108]
_cell_length_c [11.9633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [V6O13]
_chemical_formula_sum '[V12 O26]'
_cell_volume [438.5225]
_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
[
V V0 2 0.3594 0.2507 0.4173 1.0
V V1 2 0.3629 0.2485 0.7195 1.0
V V2 2 0.6298 0.2512 0.2889 1.0
V V3 2 0.6314 0.2477 0.5911 1.0
V V4 2 0.9939 0.3055 0.3456 1.0
V V5 2 0.9968 0.2344 0.6416 1.0
O O6 2 0.1920 0.2528 0.3881 1.0
O O7 2 0.1961 0.2456 0.6835 1.0
O O8 2 0.3843 0.2489 0.8871 1.0
O O9 2 0.4032 0.2499 0.5667 1.0
O O10 2 0.4058 0.2512 0.2554 1.0
O O11 2 0.5868 0.2484 0.7536 1.0
O O12 2 0.5885 0.2499 0.4433 1.0
O O13 2 0.6086 0.2512 0.1227 1.0
O O14 2 0.7978 0.2545 0.3239 1.0
O O15 2 0.7989 0.2457 0.6193 1.0
O O16 2 0.9955 0.2405 0.8302 1.0
O O17 2 0.9964 0.2428 0.5036 1.0
O O18 2 0.9966 0.2560 0.1850 1.0
]
|
[0.199,0.199,0.587,0.587,0.856,0.856,0.661,0.701,0.589,0.701,0.661,0.66,0.589,0.66,0.434,0.434,0.142,0.117,0.142,0.117,1.0,0.933,0.751,0.747,0.608,0.607,0.418,0.415,0.393,0.388,0.388,0.385,0.382,0.371,0.363,0.362,0.347,0.331,0.33,0.318]
|
COD
|
2216784
|
C10H10O12Zn2
|
data_[Zn4H20C20O24]
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 [5.2590]
_cell_length_b [16.3420]
_cell_length_c [9.0629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH5C5O6]
_chemical_formula_sum '[Zn4 H20 C20 O24]'
_cell_volume [693.1230]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0168 0.6672 0.3706 1.0
H H1 4 0.0020 0.5910 0.6300 1.0
H H2 4 0.0330 0.1720 0.8410 1.0
H H3 4 0.3430 0.5640 0.5480 1.0
H H4 4 0.3770 0.0910 0.6290 1.0
H H5 4 0.4700 0.1120 0.9780 1.0
C C6 4 0.0508 0.5844 0.0267 1.0
C C7 4 0.0791 0.6756 0.0491 1.0
C C8 4 0.2201 0.0548 0.5803 1.0
C C9 4 0.2748 0.5285 0.1078 1.0
C C10 4 0.4248 0.0558 0.2782 1.0
O O11 4 0.0523 0.7149 0.9230 1.0
O O12 4 0.0780 0.1354 0.9158 1.0
O O13 4 0.1060 0.7073 0.1808 1.0
O O14 4 0.2508 0.0052 0.1821 1.0
O O15 4 0.3584 0.5957 0.4780 1.0
O O16 4 0.3670 0.1299 0.2876 1.0
]
|
[0.198,0.268,0.262,0.295,0.617,0.995,0.252,0.402,0.526,0.445,0.778,0.402,0.806,0.825,0.757,0.247,0.467,0.583,0.504,0.585,1.0,0.77,0.581,0.526,0.407,0.393,0.393,0.384,0.381,0.38,0.371,0.344,0.313,0.312,0.311,0.308,0.302,0.3,0.291,0.282]
|
COD
|
2241465
|
C7H2Br3N
|
data_[H16C56Br24N8]
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 [13.5916]
_cell_length_b [10.1464]
_cell_length_c [12.6158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H2C7Br3N]
_chemical_formula_sum '[H16 C56 Br24 N8]'
_cell_volume [1739.7921]
_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 0.1194 0.5501 0.4719 1.0
H H1 8 0.1459 0.0499 0.2712 1.0
C C2 8 0.1115 0.6315 0.6192 1.0
C C3 8 0.1179 0.6309 0.5100 1.0
C C4 8 0.1363 0.1315 0.1238 1.0
C C5 8 0.1427 0.1306 0.2332 1.0
C C6 4 0.1005 0.7500 0.8761 1.0
C C7 4 0.1091 0.2500 0.8682 1.0
C C8 4 0.1096 0.7500 0.6747 1.0
C C9 4 0.1219 0.7500 0.4572 1.0
C C10 4 0.1322 0.2500 0.0680 1.0
C C11 4 0.1441 0.2500 0.2858 1.0
Br Br12 8 0.1060 0.0289 0.6940 1.0
Br Br13 8 0.1324 0.5293 0.0495 1.0
Br Br14 4 0.1320 0.7500 0.3073 1.0
Br Br15 4 0.1472 0.2500 0.4361 1.0
N N16 4 0.1045 0.7500 0.7840 1.0
N N17 4 0.1207 0.2500 0.9583 1.0
]
|
[0.393,0.314,0.831,0.51,0.34,0.599,0.689,0.417,0.234,0.735,0.481,0.619,0.816,0.293,0.364,0.562,0.238,0.507,0.735,0.65,1.0,0.317,0.246,0.222,0.19,0.159,0.158,0.148,0.138,0.126,0.121,0.118,0.114,0.113,0.109,0.1,0.093,0.092,0.089,0.085]
|
COD
|
2214340
|
C2H5NaO3S2
|
data_[Na8H40C16S16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.1458]
_cell_length_b [8.2749]
_cell_length_c [24.2995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaH5C2S2O3]
_chemical_formula_sum '[Na8 H40 C16 S16 O24]'
_cell_volume [1235.7725]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1283 0.1875 0.9816 1.0
H H1 8 0.0290 0.0230 0.3161 1.0
H H2 8 0.1420 0.0570 0.7234 1.0
H H3 8 0.1600 0.5010 0.6436 1.0
H H4 8 0.1820 0.7470 0.3525 1.0
H H5 8 0.2070 0.6870 0.6382 1.0
C C6 8 0.0621 0.0714 0.6861 1.0
C C7 8 0.2284 0.0829 0.6396 1.0
S S8 8 0.1110 0.7471 0.8045 1.0
S S9 8 0.1165 0.0467 0.5734 1.0
O O10 8 0.0128 0.6111 0.0760 1.0
O O11 8 0.0356 0.6778 0.9387 1.0
O O12 8 0.1994 0.5500 0.5350 1.0
]
|
[0.326,0.35,0.516,0.081,0.3,0.49,0.204,0.773,0.38,0.464,0.598,0.228,0.354,0.767,0.343,0.624,0.525,0.655,0.374,0.789,1.0,0.355,0.353,0.332,0.327,0.263,0.254,0.252,0.25,0.245,0.239,0.229,0.218,0.189,0.181,0.179,0.178,0.17,0.162,0.157]
|
COD
|
2206141
|
C7H6O3
|
data_[H24C28O12]
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 [12.4090]
_cell_length_b [3.7680]
_cell_length_c [15.8012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7O3]
_chemical_formula_sum '[H24 C28 O12]'
_cell_volume [604.4973]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.7280 0.1180 1.0
H H1 4 0.0880 0.6670 0.7890 1.0
H H2 4 0.1430 0.6190 0.5600 1.0
H H3 4 0.3280 0.2450 0.6050 1.0
H H4 4 0.3930 0.2460 0.9800 1.0
H H5 4 0.4930 0.1440 0.8330 1.0
C C6 4 0.0945 0.6664 0.6641 1.0
C C7 4 0.1399 0.6022 0.7652 1.0
C C8 4 0.1721 0.5756 0.6296 1.0
C C9 4 0.2632 0.0558 0.3335 1.0
C C10 4 0.2934 0.0806 0.1955 1.0
C C11 4 0.3084 0.1445 0.4386 1.0
C C12 4 0.3405 0.1467 0.2986 1.0
O O13 4 0.2456 0.0865 0.4745 1.0
O O14 4 0.3748 0.1809 0.1675 1.0
O O15 4 0.4590 0.1996 0.8641 1.0
]
|
[0.573,0.275,0.325,0.56,0.471,0.465,0.955,0.152,0.291,0.471,0.645,0.19,0.543,0.365,0.731,0.262,0.628,0.882,0.552,0.895,1.0,0.735,0.575,0.537,0.492,0.372,0.342,0.327,0.316,0.297,0.296,0.26,0.256,0.253,0.192,0.187,0.182,0.167,0.161,0.134]
|
COD
|
2016692
|
F2INaO2
|
data_[Na4I4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.9287]
_cell_length_b [7.2735]
_cell_length_c [7.3503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaI(OF)2]
_chemical_formula_sum '[Na4 I4 O8 F8]'
_cell_volume [370.4250]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 1.0
I I1 4 0.0000 0.4617 0.7500 1.0
O O2 8 0.0000 0.3119 0.5612 1.0
F F3 8 0.2108 0.0372 0.2500 1.0
]
|
[0.397,0.397,0.842,0.551,0.719,0.485,0.696,0.395,0.269,0.656,0.719,0.986,0.97,0.987,0.696,0.866,0.856,0.842,0.93,0.421,1.0,0.978,0.954,0.95,0.73,0.704,0.661,0.649,0.592,0.582,0.516,0.471,0.461,0.39,0.367,0.366,0.353,0.352,0.332,0.314]
|
COD
|
2212712
|
C5H7NO5S
|
data_[H28C20S4N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0840]
_cell_length_b [5.4840]
_cell_length_c [17.4810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C5SNO5]
_chemical_formula_sum '[H28 C20 S4 N4 O20]'
_cell_volume [772.5689]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0714 0.6880 0.1488 1.0
H H1 4 0.1949 0.1748 0.6677 1.0
H H2 4 0.1983 0.2225 0.4880 1.0
H H3 4 0.2253 0.2182 0.3983 1.0
H H4 4 0.2463 0.6792 0.6399 1.0
H H5 4 0.3625 0.0500 0.6425 1.0
H H6 4 0.3796 0.2355 0.9597 1.0
C C7 4 0.1851 0.6959 0.7522 1.0
C C8 4 0.1862 0.7078 0.1721 1.0
C C9 4 0.2608 0.2063 0.9477 1.0
C C10 4 0.2747 0.0400 0.6788 1.0
C C11 4 0.3487 0.0530 0.7605 1.0
S S12 4 0.2237 0.6072 0.4425 1.0
N N13 4 0.2685 0.6297 0.2997 1.0
O O14 4 0.0528 0.6547 0.4212 1.0
O O15 4 0.1306 0.5076 0.7754 1.0
O O16 4 0.3076 0.7295 0.5060 1.0
O O17 4 0.3340 0.6979 0.3727 1.0
O O18 4 0.4508 0.1884 0.7909 1.0
]
|
[0.363,0.388,0.426,0.74,0.314,0.29,0.31,0.389,0.604,0.431,0.497,0.742,0.283,0.924,0.623,0.924,0.622,0.379,0.29,0.462,1.0,0.576,0.408,0.369,0.367,0.359,0.331,0.328,0.318,0.274,0.238,0.228,0.223,0.222,0.209,0.206,0.198,0.187,0.177,0.176]
|
COD
|
2212266
|
C6H5ClCuNO2
|
data_[Cu2H10C12N2Cl2O4]
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 [P2_1/m]
_cell_length_a [7.1090]
_cell_length_b [3.7320]
_cell_length_c [14.0730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CuH5C6NClO2]
_chemical_formula_sum '[Cu2 H10 C12 N2 Cl2 O4]'
_cell_volume [366.0261]
_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 0.4579 0.2500 0.4205 1.0
H H1 4 0.0903 0.6001 0.0974 0.5
H H2 4 0.2321 0.6509 0.7245 0.5
H H3 4 0.3523 0.5798 0.2270 0.5
H H4 2 0.0394 0.2500 0.3997 1.0
H H5 2 0.4860 0.2500 0.0590 1.0
C C6 4 0.0777 0.5060 0.1593 0.5
C C7 4 0.1005 0.6029 0.8251 0.5
C C8 4 0.2340 0.0360 0.2319 0.5
C C9 4 0.2760 0.5630 0.9029 0.5
C C10 2 0.0483 0.2500 0.3326 1.0
C C11 2 0.1140 0.7500 0.7360 1.0
N N12 2 0.2214 0.2500 0.3195 1.0
Cl Cl13 2 0.3413 0.2500 0.5756 1.0
O O14 4 0.2582 0.0849 0.9804 0.5
O O15 2 0.4309 0.7500 0.8859 1.0
]
|
[0.302,0.515,0.388,0.571,0.511,0.873,0.7,0.307,0.619,0.515,0.17,0.274,0.451,0.274,0.943,0.284,0.889,0.265,0.982,0.435,1.0,0.697,0.498,0.489,0.473,0.471,0.465,0.422,0.422,0.408,0.406,0.405,0.388,0.382,0.349,0.337,0.33,0.33,0.326,0.311]
|
COD
|
2223555
|
C4H2N4S4
|
data_[H8C16S16N16]
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 [9.7060]
_cell_length_b [4.8980]
_cell_length_c [18.0080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HC2(SN)2]
_chemical_formula_sum '[H8 C16 S16 N16]'
_cell_volume [842.9013]
_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 0.1142 0.4153 0.9653 1.0
C C1 8 0.0352 0.0452 0.1531 1.0
C C2 8 0.0611 0.2877 0.9345 1.0
S S3 8 0.0833 0.2997 0.2225 1.0
S S4 8 0.1283 0.1010 0.8684 1.0
N N5 8 0.0680 0.2391 0.5615 1.0
N N6 8 0.1259 0.9575 0.1136 1.0
]
|
[0.26,1.0,0.293,0.46,0.555,0.689,0.406,0.453,0.923,0.433,0.222,0.412,0.229,0.898,0.878,0.532,0.602,0.565,0.793,0.894,1.0,0.486,0.482,0.45,0.375,0.368,0.311,0.278,0.265,0.235,0.225,0.224,0.208,0.184,0.177,0.175,0.174,0.165,0.156,0.14]
|
COD
|
2238038
|
C16H10N2O2
|
data_[H40C64N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.4290]
_cell_length_b [10.1620]
_cell_length_c [8.3313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H5C8NO]
_chemical_formula_sum '[H40 C64 N8 O8]'
_cell_volume [1221.5977]
_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 0.0523 0.0651 0.6078 1.0
H H1 8 0.0600 0.2711 0.8384 1.0
H H2 8 0.2020 0.0491 0.5117 1.0
H H3 8 0.2092 0.3672 0.5695 1.0
H H4 8 0.2317 0.2989 0.2294 1.0
C C5 8 0.0362 0.3511 0.8032 1.0
C C6 8 0.0375 0.4274 0.3032 1.0
C C7 8 0.0488 0.1104 0.2220 1.0
C C8 8 0.0874 0.0093 0.1308 1.0
C C9 8 0.1049 0.2177 0.2570 1.0
C C10 8 0.1775 0.0185 0.0739 1.0
C C11 8 0.1953 0.2265 0.2029 1.0
C C12 8 0.2307 0.1267 0.1091 1.0
N N13 8 0.0740 0.4632 0.8580 1.0
O O14 8 0.0727 0.3130 0.3654 1.0
]
|
[0.136,0.291,0.384,0.237,0.274,0.749,0.371,0.167,0.206,0.635,0.513,0.237,0.446,0.571,0.18,0.372,0.772,0.629,0.274,0.237,1.0,0.704,0.635,0.495,0.403,0.375,0.374,0.314,0.31,0.213,0.209,0.184,0.153,0.134,0.126,0.121,0.117,0.114,0.097,0.095]
|
COD
|
2017894
|
C16H18O6
|
data_[H72C64O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.4911]
_cell_length_b [8.5100]
_cell_length_c [13.2883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H9C8O3]
_chemical_formula_sum '[H72 C64 O24]'
_cell_volume [1412.5365]
_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 0.0634 0.4752 0.5908 1.0
H H1 8 0.0786 0.0176 0.6253 1.0
H H2 8 0.0836 0.1550 0.3487 1.0
H H3 8 0.0855 0.3098 0.4171 1.0
H H4 8 0.0870 0.1399 0.4687 1.0
H H5 8 0.1037 0.3429 0.9433 1.0
H H6 8 0.1406 0.3718 0.2598 1.0
H H7 8 0.2011 0.3576 0.6270 1.0
H H8 8 0.2406 0.0438 0.0402 1.0
C C9 8 0.0596 0.1528 0.7510 1.0
C C10 8 0.1115 0.2016 0.4108 1.0
C C11 8 0.1157 0.2286 0.8273 1.0
C C12 8 0.1168 0.0691 0.6777 1.0
C C13 8 0.2140 0.4650 0.6010 1.0
C C14 8 0.2165 0.3652 0.2570 1.0
C C15 8 0.2276 0.0595 0.6797 1.0
C C16 8 0.2283 0.2191 0.8298 1.0
O O17 8 0.0609 0.3123 0.8986 1.0
O O18 8 0.1137 0.4647 0.0742 1.0
O O19 8 0.2256 0.2016 0.4080 1.0
]
|
[0.246,0.731,0.274,0.298,0.232,0.452,0.39,0.979,0.174,0.74,0.512,0.389,0.44,0.158,0.911,0.204,0.404,0.655,0.148,0.678,1.0,0.751,0.664,0.356,0.318,0.286,0.253,0.221,0.221,0.187,0.184,0.18,0.145,0.138,0.131,0.123,0.123,0.116,0.113,0.109]
|
COD
|
2223544
|
C14H12N2O6
|
data_[H48C56N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.2360]
_cell_length_b [7.7826]
_cell_length_c [10.9079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C7NO3]
_chemical_formula_sum '[H48 C56 N8 O24]'
_cell_volume [1402.0256]
_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 0.0529 0.2942 0.6893 1.0
H H1 8 0.0639 0.1622 0.9607 1.0
H H2 8 0.1411 0.4165 0.6148 1.0
H H3 8 0.1890 0.3988 0.0002 1.0
H H4 8 0.2284 0.4515 0.9029 1.0
H H5 8 0.2327 0.4233 0.5183 1.0
C C6 8 0.0087 0.2744 0.3236 1.0
C C7 8 0.0278 0.2104 0.9907 1.0
C C8 8 0.0415 0.2898 0.5978 1.0
C C9 8 0.0425 0.2038 0.1258 1.0
C C10 8 0.0780 0.3574 0.4170 1.0
C C11 8 0.0943 0.3630 0.5534 1.0
C C12 8 0.2000 0.4929 0.9536 1.0
N N13 8 0.1156 0.1120 0.2166 1.0
O O14 8 0.1133 0.0249 0.3079 1.0
O O15 8 0.1257 0.4301 0.3638 1.0
O O16 8 0.1759 0.1261 0.1954 1.0
]
|
[0.445,0.281,0.346,0.315,0.376,0.732,0.186,0.576,0.427,0.736,0.529,0.492,0.577,0.99,0.557,0.296,0.587,0.651,0.271,0.531,1.0,0.939,0.928,0.831,0.818,0.807,0.692,0.669,0.548,0.529,0.519,0.419,0.375,0.36,0.337,0.33,0.313,0.299,0.271,0.239]
|
COD
|
2102142
|
C7H10O2
|
data_[H80C56O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [13.4980]
_cell_length_b [13.6910]
_cell_length_c [7.0950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H10C7O2]
_chemical_formula_sum '[H80 C56 O16]'
_cell_volume [1311.1639]
_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 0.0240 0.6040 0.2610 1.0
H H1 8 0.1156 0.0148 0.3821 1.0
H H2 8 0.1177 0.0383 0.1658 1.0
H H3 8 0.1376 0.6939 0.9222 1.0
H H4 8 0.1551 0.7404 0.7237 1.0
H H5 8 0.1683 0.6055 0.5893 1.0
H H6 8 0.1773 0.1680 0.8770 1.0
H H7 8 0.1800 0.1770 0.6560 1.0
H H8 8 0.1949 0.0748 0.7530 1.0
H H9 8 0.2231 0.5899 0.7807 1.0
C C10 8 0.0093 0.0291 0.7531 1.0
C C11 8 0.0117 0.7030 0.7676 1.0
C C12 8 0.0512 0.1187 0.7533 1.0
C C13 8 0.0997 0.5108 0.7582 1.0
C C14 8 0.1212 0.6881 0.7895 1.0
C C15 8 0.1584 0.5996 0.7242 1.0
C C16 8 0.1607 0.1361 0.7607 1.0
O O17 8 0.0249 0.2131 0.2324 1.0
O O18 8 0.0684 0.5478 0.2588 1.0
]
|
[0.144,0.315,0.289,0.408,0.214,0.455,0.405,0.7,0.912,0.434,0.903,0.92,0.473,0.689,0.582,0.474,0.96,0.806,0.395,0.936,1.0,0.427,0.344,0.262,0.255,0.224,0.193,0.184,0.18,0.173,0.171,0.17,0.169,0.159,0.14,0.14,0.134,0.131,0.125,0.123]
|
COD
|
4117482
|
data_[V2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.0203]
_cell_length_b [3.0203]
_cell_length_c [3.0203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [V]
_chemical_formula_sum '[V2]'
_cell_volume [27.5524]
_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
[
V V0 2 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
|
2021109
|
Bi5La3Ti
|
data_[La6Ti2Bi10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.6871]
_cell_length_b [9.6871]
_cell_length_c [6.4528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [La3TiBi5]
_chemical_formula_sum '[La6 Ti2 Bi10]'
_cell_volume [524.4045]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.0000 0.3818 0.7500 1.0
Ti Ti1 2 0.0000 0.0000 0.0000 1.0
Bi Bi2 6 0.0000 0.2535 0.2500 1.0
Bi Bi3 4 0.3333 0.6667 0.0000 1.0
]
|
[0.479,0.355,0.441,0.755,0.728,0.235,0.458,0.646,0.778,0.94,0.655,0.629,0.82,0.841,0.763,0.921,0.388,0.988,0.907,0.907,1.0,0.842,0.585,0.389,0.367,0.276,0.259,0.229,0.209,0.171,0.17,0.157,0.136,0.135,0.129,0.127,0.115,0.106,0.105,0.095]
|
COD
|
4326807
|
C12O6Sc
|
data_[Sc16C192O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.7255]
_cell_length_b [20.7280]
_cell_length_c [34.3584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Sc(C2O)6]
_chemical_formula_sum '[Sc16 C192 O96]'
_cell_volume [6214.1229]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 16 0.0000 0.0000 0.2607 1.0
C C1 32 0.0185 0.1057 0.1531 1.0
C C2 32 0.0220 0.1953 0.0580 1.0
C C3 32 0.0338 0.1398 0.8796 1.0
C C4 32 0.0798 0.1571 0.0931 1.0
C C5 32 0.1109 0.2159 0.7499 1.0
C C6 16 0.0000 0.0655 0.5000 1.0
C C7 16 0.0000 0.1383 0.5000 1.0
O O8 32 0.1125 0.2096 0.9454 1.0
O O9 32 0.1184 0.1667 0.5103 1.0
O O10 32 0.1206 0.2098 0.0329 1.0
]
|
[0.222,0.23,0.451,0.467,0.287,0.265,0.472,0.66,0.781,0.543,0.514,0.611,0.743,0.479,0.765,0.474,0.372,0.188,0.771,0.977,1.0,0.854,0.696,0.487,0.281,0.264,0.223,0.211,0.187,0.178,0.173,0.172,0.171,0.168,0.167,0.161,0.16,0.155,0.141,0.135]
|
COD
|
2108017
|
HO4RbS
|
data_[Rb8H8S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3240]
_cell_length_b [4.6263]
_cell_length_c [14.8504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbHSO4]
_chemical_formula_sum '[Rb8 H8 S8 O32]'
_cell_volume [844.6326]
_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
[
Rb Rb0 4 0.1234 0.6403 0.4157 1.0
Rb Rb1 4 0.3751 0.2018 0.3362 1.0
H H2 4 0.1349 0.1586 0.6069 1.0
H H3 4 0.3844 0.6575 0.1459 1.0
S S4 4 0.1249 0.7157 0.1744 1.0
S S5 4 0.3720 0.2390 0.5785 1.0
O O6 4 0.0322 0.6172 0.1774 1.0
O O7 4 0.1074 0.5080 0.6236 1.0
O O8 4 0.1414 0.5149 0.0989 1.0
O O9 4 0.2227 0.7006 0.2734 1.0
O O10 4 0.2851 0.1181 0.4830 1.0
O O11 4 0.3374 0.0208 0.1183 1.0
O O12 4 0.4096 0.0057 0.6679 1.0
O O13 4 0.4675 0.1923 0.0743 1.0
]
|
[0.481,0.933,0.513,0.203,0.728,0.821,0.556,0.735,0.155,0.264,0.603,0.336,0.687,0.52,0.988,0.596,0.521,0.481,0.702,0.296,1.0,0.596,0.307,0.217,0.181,0.173,0.163,0.16,0.16,0.134,0.13,0.096,0.09,0.085,0.085,0.082,0.081,0.074,0.072,0.071]
|
COD
|
2214952
|
C14H10N6S6Zn
|
data_[Zn4H40C56S24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.2650]
_cell_length_b [8.4590]
_cell_length_c [15.1400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH10C14(SN)6]
_chemical_formula_sum '[Zn4 H40 C56 S24 N24]'
_cell_volume [2076.7416]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0800 0.7500 1.0
H H1 8 0.0696 0.3563 0.2679 1.0
H H2 8 0.1739 0.1563 0.8453 1.0
H H3 8 0.1953 0.1520 0.4559 1.0
H H4 8 0.2039 0.3772 0.3274 1.0
H H5 8 0.2444 0.1222 0.1313 1.0
C C6 8 0.0127 0.1364 0.4103 1.0
C C7 8 0.0433 0.4097 0.7703 1.0
C C8 8 0.0915 0.4549 0.2835 1.0
C C9 8 0.1128 0.2855 0.5105 1.0
C C10 8 0.1526 0.2551 0.8292 1.0
C C11 8 0.1712 0.4669 0.3194 1.0
C C12 8 0.2020 0.3877 0.8433 1.0
S S13 8 0.0056 0.2882 0.4887 1.0
S S14 8 0.0728 0.0616 0.1505 1.0
S S15 8 0.1673 0.4033 0.5824 1.0
N N16 8 0.0746 0.2660 0.7929 1.0
N N17 8 0.0884 0.0897 0.4019 1.0
N N18 8 0.1420 0.1742 0.4591 1.0
]
|
[0.77,0.367,0.616,0.326,0.263,0.24,0.61,0.408,0.298,0.468,0.472,0.487,0.286,0.784,0.595,0.726,0.587,0.845,0.454,0.688,1.0,0.988,0.785,0.737,0.719,0.71,0.676,0.599,0.56,0.515,0.481,0.431,0.407,0.403,0.357,0.313,0.31,0.302,0.287,0.287]
|
COD
|
2108366
|
C16H9N3
|
data_[H18C32N6]
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 [Pmn2_1]
_cell_length_a [19.3160]
_cell_length_b [3.7013]
_cell_length_c [7.7676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [H9C16N3]
_chemical_formula_sum '[H18 C32 N6]'
_cell_volume [555.3392]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0701 0.0538 0.5672 1.0
H H1 4 0.1031 0.6670 0.3240 1.0
H H2 4 0.1913 0.0356 0.5518 1.0
H H3 4 0.2123 0.4192 0.0303 1.0
H H4 4 0.2386 0.7899 0.2769 0.5
C C5 4 0.0613 0.6212 0.2633 1.0
C C6 4 0.0648 0.4900 0.0945 1.0
C C7 4 0.0699 0.2589 0.8132 1.0
C C8 4 0.0981 0.1301 0.6610 1.0
C C9 4 0.1119 0.3715 0.9558 1.0
C C10 4 0.1701 0.1198 0.6547 1.0
C C11 4 0.1832 0.3481 0.9376 1.0
C C12 2 0.0000 0.4379 0.0250 1.0
C C13 4 0.2125 0.2240 0.7882 0.5
N N14 4 0.2125 0.2240 0.7882 0.5
N N15 2 0.0000 0.3055 0.8610 1.0
N N16 2 0.0000 0.6850 0.3427 1.0
]
|
[0.136,0.136,0.301,0.301,0.861,0.861,0.296,0.272,0.259,0.259,0.126,0.871,0.274,0.563,0.162,0.162,0.386,0.399,0.399,0.102,1.0,0.936,0.289,0.289,0.275,0.274,0.203,0.188,0.187,0.181,0.17,0.169,0.163,0.133,0.113,0.112,0.086,0.071,0.07,0.067]
|
COD
|
2218181
|
C7H4Cl2O2
|
data_[H16C28Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2823]
_cell_length_b [13.7412]
_cell_length_c [7.0973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C7(ClO)2]
_chemical_formula_sum '[H16 C28 Cl8 O8]'
_cell_volume [730.9503]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0680 0.1661 0.8572 1.0
H H1 4 0.2483 0.5780 0.9942 1.0
H H2 4 0.3690 0.6920 0.5950 1.0
H H3 4 0.4890 0.0020 0.2336 1.0
C C4 4 0.1851 0.1620 0.9659 1.0
C C5 4 0.2680 0.0718 0.0306 1.0
C C6 4 0.2766 0.2450 0.0629 1.0
C C7 4 0.2972 0.6411 0.0366 1.0
C C8 4 0.4355 0.0641 0.1906 1.0
C C9 4 0.4488 0.2404 0.2232 1.0
C C10 4 0.4734 0.6484 0.2103 1.0
Cl Cl11 4 0.1535 0.5315 0.3990 1.0
Cl Cl12 4 0.1779 0.1423 0.4828 1.0
O O13 4 0.2084 0.7111 0.9420 1.0
O O14 4 0.4672 0.6762 0.6920 1.0
]
|
[0.341,0.469,0.906,0.21,0.711,0.406,0.705,0.835,0.734,0.394,0.143,0.308,0.496,0.545,0.21,0.314,0.665,0.476,0.446,0.97,1.0,0.315,0.263,0.227,0.204,0.177,0.168,0.15,0.133,0.121,0.11,0.075,0.07,0.064,0.062,0.06,0.057,0.054,0.054,0.052]
|
COD
|
2222402
|
Ni2O14P4Si
|
data_[Si4Ni8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.8615]
_cell_length_b [4.8948]
_cell_length_c [12.1925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SiNi2(P2O7)2]
_chemical_formula_sum '[Si4 Ni8 P16 O56]'
_cell_volume [977.6910]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.3389 0.7500 1.0
Ni Ni1 8 0.2475 0.3508 0.1292 1.0
P P2 8 0.1262 0.1309 0.6361 1.0
P P3 8 0.1362 0.3335 0.4157 1.0
O O4 8 0.0453 0.1475 0.6773 1.0
O O5 8 0.0639 0.4697 0.3317 1.0
O O6 8 0.0952 0.2811 0.5182 1.0
O O7 8 0.1438 0.1598 0.1200 1.0
O O8 8 0.1543 0.0703 0.3676 1.0
O O9 8 0.1942 0.3018 0.7067 1.0
O O10 8 0.2051 0.4684 0.9551 1.0
]
|
[0.335,0.57,0.651,0.724,0.693,0.932,0.9,0.93,0.541,0.39,0.697,0.491,0.68,0.634,0.675,0.831,0.874,0.931,0.658,0.273,1.0,0.99,0.918,0.913,0.747,0.735,0.663,0.624,0.607,0.6,0.582,0.581,0.575,0.572,0.54,0.536,0.531,0.503,0.486,0.484]
|
COD
|
1546714
|
C10H9NS
|
data_[H36C40S4N4]
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 [6.0108]
_cell_length_b [7.9243]
_cell_length_c [20.2965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C10SN]
_chemical_formula_sum '[H36 C40 S4 N4]'
_cell_volume [942.3253]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0234 0.5963 0.5886 1.0
H H1 4 0.0718 0.6145 0.3047 1.0
H H2 4 0.1300 0.5175 0.8887 1.0
H H3 4 0.2004 0.1143 0.2947 1.0
H H4 4 0.2049 0.0027 0.0592 1.0
H H5 4 0.2138 0.1516 0.6169 1.0
H H6 4 0.3162 0.6999 0.6764 1.0
H H7 4 0.4543 0.5571 0.3683 1.0
H H8 4 0.4860 0.1553 0.7162 1.0
C C9 4 0.0199 0.5183 0.8484 1.0
C C10 4 0.0616 0.0602 0.2925 1.0
C C11 4 0.1013 0.5595 0.2671 1.0
C C12 4 0.1762 0.6023 0.5804 1.0
C C13 4 0.1852 0.0985 0.6551 1.0
C C14 4 0.3088 0.0217 0.7720 1.0
C C15 4 0.3414 0.6178 0.6461 1.0
C C16 4 0.3480 0.1006 0.7145 1.0
C C17 4 0.4606 0.7408 0.0160 1.0
C C18 4 0.4777 0.0209 0.8363 1.0
S S19 4 0.1869 0.7241 0.0218 1.0
N N20 4 0.3559 0.2485 0.4893 1.0
]
|
[0.269,0.234,0.32,0.3,0.199,0.214,0.376,0.434,0.503,0.321,0.206,0.235,0.215,0.299,0.475,0.56,0.423,0.354,0.573,0.393,1.0,0.551,0.436,0.321,0.312,0.282,0.266,0.245,0.242,0.241,0.195,0.183,0.173,0.172,0.16,0.15,0.14,0.118,0.114,0.113]
|
COD
|
2204444
|
C8H8Cl2CoN4S2
|
data_[Co4H32C32S8N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3690]
_cell_length_b [8.3050]
_cell_length_c [13.9204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH8C8S2(N2Cl)2]
_chemical_formula_sum '[Co4 H32 C32 S8 N16 Cl8]'
_cell_volume [1295.8529]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.3530 0.7500 1.0
H H1 8 0.0800 0.1400 0.1610 1.0
H H2 8 0.0910 0.3100 0.4270 1.0
H H3 8 0.1340 0.3810 0.6040 1.0
H H4 8 0.1790 0.0680 0.0740 1.0
C C5 8 0.0440 0.2688 0.4601 1.0
C C6 8 0.0533 0.1742 0.0902 1.0
C C7 8 0.0668 0.3175 0.5622 1.0
C C8 8 0.0918 0.8320 0.4364 1.0
S S9 8 0.1669 0.1023 0.8690 1.0
N N10 8 0.0005 0.2716 0.6115 1.0
N N11 8 0.1174 0.1242 0.0386 1.0
Cl Cl12 8 0.1574 0.4610 0.2942 1.0
]
|
[0.543,0.371,0.511,0.797,0.982,0.35,0.502,0.176,0.569,0.685,0.299,0.942,0.336,0.491,0.561,0.639,0.371,0.892,0.376,0.854,1.0,0.502,0.392,0.379,0.34,0.339,0.324,0.323,0.311,0.299,0.279,0.255,0.255,0.238,0.227,0.218,0.208,0.192,0.19,0.186]
|
COD
|
2232867
|
C3H10N2O3
|
data_[H40C12N8O12]
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 [8.0301]
_cell_length_b [8.7842]
_cell_length_c [8.1748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C3N2O3]
_chemical_formula_sum '[H40 C12 N8 O12]'
_cell_volume [569.7084]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0890 0.1736 0.7480 1.0
H H1 4 0.1560 0.6090 0.5340 1.0
H H2 4 0.1697 0.1260 0.9114 1.0
H H3 4 0.1712 0.2145 0.3644 1.0
H H4 4 0.1784 0.6453 0.2257 1.0
H H5 4 0.2120 0.5280 0.6740 1.0
H H6 4 0.3291 0.2161 0.6566 1.0
H H7 4 0.4138 0.5440 0.3521 1.0
H H8 4 0.4271 0.2126 0.8380 1.0
H H9 4 0.4660 0.5102 0.1790 1.0
C C10 4 0.1841 0.5951 0.9974 1.0
C C11 4 0.3357 0.1661 0.7632 1.0
C C12 4 0.3746 0.5015 0.2435 1.0
N N13 4 0.1754 0.1902 0.8283 1.0
N N14 4 0.2335 0.5915 0.1643 1.0
O O15 4 0.0826 0.7002 0.9400 1.0
O O16 4 0.2051 0.5256 0.5776 1.0
O O17 4 0.2427 0.0045 0.4110 1.0
]
|
[0.249,0.389,0.389,0.376,0.443,0.257,0.442,0.378,0.345,0.409,0.284,0.701,0.276,0.244,0.766,0.512,0.443,0.376,0.257,0.474,1.0,0.459,0.399,0.377,0.368,0.341,0.308,0.28,0.276,0.254,0.244,0.227,0.221,0.187,0.182,0.181,0.166,0.165,0.156,0.151]
|
COD
|
2231446
|
C16H14Cl2N4
|
data_[H56C64N16Cl8]
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 [Aea2]
_cell_length_a [9.8633]
_cell_length_b [19.0429]
_cell_length_c [7.6720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [H7C8N2Cl]
_chemical_formula_sum '[H56 C64 N16 Cl8]'
_cell_volume [1440.9998]
_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 0.0227 0.4643 0.5972 1.0
H H1 8 0.0606 0.0211 0.4794 1.0
H H2 8 0.0659 0.3087 0.0900 1.0
H H3 8 0.2121 0.4307 0.3461 1.0
H H4 8 0.2238 0.1292 0.4901 1.0
H H5 8 0.2394 0.2458 0.3861 1.0
H H6 8 0.2486 0.4888 0.2282 1.0
C C7 8 0.0035 0.1781 0.6713 1.0
C C8 8 0.0155 0.1090 0.7278 1.0
C C9 8 0.0945 0.2275 0.7356 1.0
C C10 8 0.1148 0.0913 0.8509 1.0
C C11 8 0.1711 0.4699 0.2877 1.0
C C12 8 0.1968 0.2109 0.8488 1.0
C C13 8 0.2063 0.1418 0.9088 1.0
C C14 4 0.0000 0.0000 0.0138 1.0
C C15 4 0.0000 0.0000 0.5621 1.0
N N16 8 0.0725 0.4443 0.1595 1.0
N N17 8 0.1227 0.0210 0.9178 1.0
Cl Cl18 8 0.0810 0.3150 0.6660 1.0
]
|
[0.278,0.408,0.207,0.347,0.277,0.893,0.278,0.893,0.17,0.225,0.42,0.354,0.285,0.289,0.621,0.289,0.595,0.994,0.994,0.855,1.0,0.997,0.631,0.536,0.523,0.487,0.475,0.47,0.465,0.461,0.407,0.328,0.321,0.309,0.304,0.295,0.28,0.212,0.203,0.198]
|
COD
|
2207898
|
C14H16N2O6
|
data_[H32C28N4O12]
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 [8.5590]
_cell_length_b [5.1780]
_cell_length_c [17.4149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2409]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7NO3]
_chemical_formula_sum '[H32 C28 N4 O12]'
_cell_volume [719.3705]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0202 0.1559 0.9502 1.0
H H1 4 0.0327 0.0699 0.3521 1.0
H H2 4 0.1500 0.5910 0.2800 1.0
H H3 4 0.2960 0.0160 0.5680 1.0
H H4 4 0.3385 0.5461 0.8145 1.0
H H5 4 0.3545 0.2266 0.2153 1.0
H H6 4 0.3858 0.1700 0.9443 1.0
H H7 4 0.4976 0.5272 0.4191 1.0
C C8 4 0.0456 0.7028 0.1623 1.0
C C9 4 0.0544 0.6318 0.6035 1.0
C C10 4 0.1655 0.0671 0.1182 1.0
C C11 4 0.2660 0.5686 0.7603 1.0
C C12 4 0.2753 0.0948 0.2012 1.0
C C13 4 0.3695 0.7186 0.0177 1.0
C C14 4 0.4934 0.0828 0.9634 1.0
N N15 4 0.1492 0.7293 0.2411 1.0
O O16 4 0.1640 0.2071 0.0586 1.0
O O17 4 0.2640 0.6847 0.9511 1.0
O O18 4 0.3786 0.5851 0.0835 1.0
]
|
[0.403,0.264,0.41,0.62,0.299,0.385,0.223,0.368,0.861,0.607,0.361,0.338,0.507,0.607,0.675,0.593,0.302,0.404,0.536,0.121,1.0,0.719,0.526,0.311,0.305,0.253,0.244,0.241,0.18,0.151,0.144,0.143,0.14,0.136,0.133,0.133,0.132,0.13,0.13,0.129]
|
COD
|
2013356
|
AgO4Tc
|
data_[Tc4Ag4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.3026]
_cell_length_b [5.3026]
_cell_length_c [11.8100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [TcAgO4]
_chemical_formula_sum '[Tc4 Ag4 O16]'
_cell_volume [332.0685]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tc Tc0 4 0.0000 0.0000 0.0000 1.0
Ag Ag1 4 0.0000 0.0000 0.5000 1.0
O O2 16 0.1324 0.2663 0.3323 1.0
]
|
[0.583,0.647,0.825,0.699,0.413,0.922,0.979,0.879,0.757,0.609,0.959,0.648,0.733,0.978,0.755,0.495,0.925,0.978,0.956,0.636,1.0,0.78,0.746,0.731,0.629,0.575,0.522,0.509,0.052,0.051,0.044,0.016,0.01,0.009,0.007,0.005,0.002,0.001,0.001,0.001]
|
COD
|
2107522
|
O3PbTi
|
data_[Ti1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.9043]
_cell_length_b [3.9043]
_cell_length_c [4.1407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TiPbO3]
_chemical_formula_sum '[Ti1 Pb1 O3]'
_cell_volume [63.1190]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.5000 0.5000 0.5368 1.0
Pb Pb1 1 0.0000 0.0000 0.0000 1.0
O O2 2 0.0000 0.5000 0.6090 1.0
O O3 1 0.5000 0.5000 0.1100 1.0
]
|
[0.754,0.73,0.636,0.616,0.636,0.73,0.616,0.807,0.936,0.852,0.858,0.807,0.852,0.936,0.754,0.903,0.783,0.903,0.754,0.958,1.0,0.953,0.943,0.922,0.919,0.877,0.872,0.841,0.806,0.777,0.771,0.768,0.76,0.717,0.684,0.592,0.576,0.567,0.565,0.559]
|
COD
|
1560892
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [13.0030]
_cell_length_b [8.7370]
_cell_length_c [8.9450]
_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 [1016.2165]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2772 0.1900 1.0
P P1 8 0.1651 0.2366 0.5491 1.0
P P2 4 0.0000 0.3151 0.7551 1.0
P P3 4 0.1721 0.0000 0.0000 1.0
P P4 4 0.2022 0.5000 0.0000 1.0
O O5 8 0.0938 0.2164 0.6882 1.0
O O6 8 0.1128 0.2274 0.4042 1.0
O O7 8 0.1169 0.0803 0.1203 1.0
O O8 8 0.1488 0.4135 0.1175 1.0
O O9 8 0.2195 0.3901 0.5866 1.0
O O10 8 0.2473 0.1136 0.5825 1.0
O O11 4 0.0000 0.2913 0.9187 1.0
O O12 4 0.0000 0.4690 0.6874 1.0
]
|
[0.71,0.476,0.22,0.752,0.87,0.997,0.743,0.673,0.888,0.219,0.344,0.616,0.57,0.268,0.485,0.338,0.399,0.506,0.579,0.843,1.0,0.867,0.838,0.715,0.681,0.621,0.587,0.583,0.522,0.517,0.466,0.455,0.437,0.435,0.408,0.407,0.392,0.378,0.373,0.336]
|
COD
|
2100664
|
C2H8N2
|
data_[H16C4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0650]
_cell_length_b [7.1810]
_cell_length_c [5.5080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4CN]
_chemical_formula_sum '[H16 C4 N4]'
_cell_volume [181.4622]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0186 0.5275 0.7278 1.0
H H1 4 0.1194 0.6899 0.9225 1.0
H H2 4 0.4225 0.1770 0.5606 1.0
H H3 4 0.4748 0.5118 0.7353 1.0
C C4 4 0.4504 0.5691 0.8839 1.0
N N5 4 0.1476 0.6331 0.7880 1.0
]
|
[0.351,0.261,0.996,0.985,0.672,0.351,0.895,0.761,0.559,0.626,0.537,0.734,0.678,0.601,0.215,0.61,0.9,0.921,0.927,0.436,1.0,0.65,0.409,0.371,0.312,0.3,0.253,0.252,0.24,0.224,0.206,0.206,0.198,0.192,0.189,0.188,0.171,0.164,0.16,0.158]
|
COD
|
2226119
|
C4H4IN3
|
data_[H32C32I8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.9088]
_cell_length_b [8.3617]
_cell_length_c [18.3821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [H4C4IN3]
_chemical_formula_sum '[H32 C32 I8 N24]'
_cell_volume [1215.6269]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0850 0.1690 0.5150 1.0
H H1 16 0.2493 0.0396 0.3642 1.0
C C2 16 0.1488 0.0037 0.8800 1.0
C C3 8 0.0000 0.0588 0.1466 1.0
C C4 8 0.0000 0.1791 0.9492 1.0
I I5 8 0.0000 0.2469 0.2213 1.0
N N6 16 0.1515 0.1239 0.9274 1.0
N N7 8 0.0000 0.1962 0.4956 1.0
]
|
[0.346,0.41,0.51,0.346,0.331,0.41,0.363,0.507,0.73,0.363,0.84,0.721,0.558,0.735,0.612,0.522,0.665,0.735,0.412,0.721,1.0,0.979,0.895,0.676,0.616,0.565,0.499,0.467,0.462,0.461,0.446,0.403,0.393,0.391,0.374,0.373,0.371,0.369,0.363,0.361]
|
COD
|
2212013
|
B2Cd3O6
|
data_[Cd6B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.7860]
_cell_length_b [5.9680]
_cell_length_c [9.0120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Cd3(BO3)2]
_chemical_formula_sum '[Cd6 B4 O12]'
_cell_volume [257.4084]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.5000 0.1890 1.0
Cd Cd1 2 0.0000 0.0000 0.0000 1.0
B B2 4 0.0352 0.2399 0.5000 1.0
O O3 8 0.1804 0.2829 0.3680 1.0
O O4 4 0.2427 0.8192 0.5000 1.0
]
|
[0.542,0.392,0.736,0.345,0.891,0.521,0.332,0.589,0.417,0.686,0.742,0.465,0.691,0.709,0.976,0.919,0.598,0.827,0.833,0.783,1.0,0.855,0.797,0.789,0.756,0.714,0.713,0.635,0.585,0.52,0.498,0.479,0.435,0.411,0.403,0.393,0.344,0.325,0.309,0.287]
|
COD
|
2104650
|
C3H9NO6S
|
data_[H36C12S4N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.3030]
_cell_length_b [6.9233]
_cell_length_c [19.0222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C3SNO6]
_chemical_formula_sum '[H36 C12 S4 N4 O24]'
_cell_volume [698.3860]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0176 0.1371 0.0064 1.0
H H1 4 0.0634 0.4335 0.5039 1.0
H H2 4 0.1210 0.7660 0.2228 1.0
H H3 4 0.1312 0.1467 0.3894 1.0
H H4 4 0.1770 0.6730 0.2812 1.0
H H5 4 0.1850 0.3420 0.2026 1.0
H H6 4 0.1897 0.8903 0.8219 1.0
H H7 4 0.2052 0.1532 0.9011 1.0
H H8 4 0.2086 0.9801 0.0044 1.0
C C9 4 0.0823 0.0458 0.9089 1.0
C C10 4 0.1694 0.6153 0.6193 1.0
C C11 4 0.1922 0.8681 0.8733 1.0
S S12 4 0.0307 0.6477 0.8907 1.0
N N13 4 0.0590 0.0218 0.9865 1.0
O O14 4 0.0569 0.6152 0.9666 1.0
O O15 4 0.0904 0.7632 0.2653 1.0
O O16 4 0.1555 0.5019 0.8501 1.0
O O17 4 0.1669 0.3253 0.0807 1.0
O O18 4 0.1793 0.6106 0.6874 1.0
O O19 4 0.2317 0.1794 0.6272 1.0
]
|
[0.437,0.403,0.584,0.379,0.176,0.597,0.597,0.151,0.347,0.347,0.586,0.586,0.78,0.326,0.406,0.406,0.48,0.48,0.661,0.661,1.0,0.707,0.631,0.569,0.344,0.342,0.339,0.276,0.267,0.265,0.251,0.249,0.221,0.219,0.21,0.21,0.193,0.192,0.175,0.175]
|
COD
|
2013398
|
C5N6O5
|
data_[C20N24O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.8530]
_cell_length_b [8.7910]
_cell_length_c [12.2290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [C5N6O5]
_chemical_formula_sum '[C20 N24 O20]'
_cell_volume [844.2379]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0203 0.8090 0.9389 1.0
C C1 4 0.0294 0.2875 0.1538 1.0
C C2 4 0.0433 0.8479 0.4422 1.0
C C3 4 0.0545 0.1828 0.6170 1.0
C C4 4 0.0635 0.0288 0.5821 1.0
N N5 4 0.0427 0.6600 0.3225 1.0
N N6 4 0.0832 0.9050 0.9835 1.0
N N7 4 0.1255 0.1929 0.7121 1.0
N N8 4 0.1383 0.9470 0.6545 1.0
N N9 4 0.1617 0.7591 0.4764 1.0
N N10 4 0.1663 0.3473 0.2211 1.0
O O11 4 0.0027 0.4836 0.0143 1.0
O O12 4 0.1614 0.6399 0.4021 1.0
O O13 4 0.1779 0.0484 0.7373 1.0
O O14 4 0.1804 0.2959 0.3130 1.0
O O15 4 0.2434 0.5567 0.6807 1.0
]
|
[0.288,0.32,0.349,0.397,0.42,0.27,0.305,0.332,0.377,0.42,0.251,0.186,0.406,0.362,0.434,0.66,0.664,0.554,0.196,0.453,1.0,0.943,0.7,0.617,0.597,0.564,0.521,0.449,0.394,0.337,0.32,0.287,0.283,0.264,0.263,0.26,0.256,0.254,0.243,0.228]
|
COD
|
2016598
|
Dy2Ni7Sn3
|
data_[Dy16Ni56Sn24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.5964]
_cell_length_b [23.6415]
_cell_length_c [7.5383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Dy2Ni7Sn3]
_chemical_formula_sum '[Dy16 Ni56 Sn24]'
_cell_volume [1532.0222]
_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
[
Dy Dy0 8 0.0000 0.1938 0.4264 1.0
Dy Dy1 8 0.2068 0.5000 0.5000 1.0
Ni Ni2 16 0.1516 0.1986 0.0781 1.0
Ni Ni3 16 0.2386 0.1160 0.5923 1.0
Ni Ni4 8 0.0000 0.0471 0.3546 1.0
Ni Ni5 8 0.0000 0.1015 0.0567 1.0
Ni Ni6 8 0.0000 0.1655 0.8102 1.0
Sn Sn7 8 0.0000 0.0618 0.7061 1.0
Sn Sn8 8 0.2500 0.1065 0.2500 1.0
Sn Sn9 8 0.2500 0.2178 0.7500 1.0
]
|
[0.536,0.926,0.802,0.492,0.969,0.435,0.644,0.757,0.866,0.652,0.511,0.8,0.43,0.467,0.897,0.767,0.843,0.902,0.92,0.434,1.0,0.61,0.327,0.276,0.204,0.194,0.192,0.189,0.185,0.162,0.133,0.124,0.116,0.099,0.089,0.081,0.076,0.076,0.073,0.066]
|
COD
|
2020124
|
Bi2Li3Sm
|
data_[Li3Sm1Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sm 1.1700 1.8500 1.2290
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.6398]
_cell_length_b [4.6398]
_cell_length_c [7.3624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li3SmBi2]
_chemical_formula_sum '[Li3 Sm1 Bi2]'
_cell_volume [137.2614]
_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
[
Li Li0 2 0.3333 0.6667 0.6480 1.0
Li Li1 1 0.0000 0.0000 0.5000 1.0
Sm Sm2 1 0.0000 0.0000 0.0000 1.0
Bi Bi3 2 0.3333 0.6667 0.2479 1.0
]
|
[0.431,0.28,0.55,0.48,0.52,0.718,0.78,0.66,0.925,0.366,0.693,0.752,0.814,0.366,0.899,0.576,0.986,0.576,0.739,0.268,1.0,0.972,0.847,0.784,0.65,0.639,0.6,0.577,0.513,0.51,0.508,0.481,0.461,0.404,0.391,0.362,0.356,0.298,0.278,0.266]
|
COD
|
2016144
|
C4H5BK2O7
|
data_[K8B4H20C16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.4968]
_cell_length_b [10.2591]
_cell_length_c [13.3852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [K2BH5C4O7]
_chemical_formula_sum '[K8 B4 H20 C16 O28]'
_cell_volume [892.1413]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0574 0.3730 0.5806 1.0
K K1 4 0.2010 0.0378 0.1974 1.0
B B2 4 0.2008 0.6155 0.7865 1.0
H H3 4 0.0125 0.1985 0.7937 1.0
H H4 4 0.0950 0.2648 0.0246 1.0
H H5 4 0.1200 0.2960 0.3580 1.0
H H6 4 0.1496 0.4558 0.9634 1.0
H H7 4 0.2085 0.4314 0.8024 1.0
C C8 4 0.0106 0.3319 0.0472 1.0
C C9 4 0.0444 0.4494 0.0103 1.0
C C10 4 0.0656 0.0730 0.4652 1.0
C C11 4 0.1500 0.7971 0.3785 1.0
O O12 4 0.0149 0.1297 0.3867 1.0
O O13 4 0.0971 0.7219 0.7532 1.0
O O14 4 0.1328 0.6851 0.3419 1.0
O O15 4 0.1338 0.3711 0.3484 1.0
O O16 4 0.1341 0.4939 0.7605 1.0
O O17 4 0.1924 0.1145 0.5282 1.0
O O18 4 0.2098 0.1234 0.8584 1.0
]
|
[0.311,0.424,0.34,0.353,0.353,0.417,0.474,0.428,0.428,0.332,0.286,0.286,0.332,0.494,0.388,0.403,0.326,0.476,0.299,0.314,1.0,0.961,0.652,0.642,0.62,0.619,0.619,0.608,0.577,0.564,0.551,0.532,0.517,0.516,0.456,0.42,0.41,0.404,0.39,0.372]
|
COD
|
2236535
|
C9H8Br2O
|
data_[H32C36Br8O4]
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 [9.5137]
_cell_length_b [4.8991]
_cell_length_c [20.2490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9Br2O]
_chemical_formula_sum '[H32 C36 Br8 O4]'
_cell_volume [941.2844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0027 0.1021 0.4167 1.0
H H1 4 0.0039 0.5970 0.2343 1.0
H H2 4 0.1137 0.7074 0.4825 1.0
H H3 4 0.1518 0.1401 0.3394 1.0
H H4 4 0.1990 0.5207 0.9730 1.0
H H5 4 0.2767 0.6912 0.2471 1.0
H H6 4 0.3701 0.0752 0.9681 1.0
H H7 4 0.4529 0.1208 0.7753 1.0
C C8 4 0.0387 0.5740 0.9022 1.0
C C9 4 0.1069 0.5400 0.8383 1.0
C C10 4 0.1515 0.6720 0.9501 1.0
C C11 4 0.2210 0.7470 0.8422 1.0
C C12 4 0.2556 0.6690 0.4064 1.0
C C13 4 0.2971 0.6410 0.2910 1.0
C C14 4 0.3539 0.0170 0.9246 1.0
C C15 4 0.4017 0.0440 0.8081 1.0
C C16 4 0.4313 0.1180 0.8730 1.0
Br Br17 4 0.1164 0.1588 0.1092 1.0
Br Br18 4 0.4208 0.6268 0.1052 1.0
O O19 4 0.0192 0.5570 0.7780 1.0
]
|
[0.195,0.634,0.425,0.25,0.25,0.66,0.45,0.668,0.76,0.294,0.703,0.263,0.498,0.418,0.634,0.341,0.421,0.724,0.471,0.358,1.0,0.532,0.509,0.486,0.482,0.444,0.361,0.331,0.314,0.291,0.278,0.266,0.264,0.236,0.235,0.227,0.227,0.224,0.206,0.205]
|
COD
|
2100608
|
C16H10
|
data_[H20C32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3341]
_cell_length_b [3.8375]
_cell_length_c [15.3090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8]
_chemical_formula_sum '[H20 C32]'
_cell_volume [477.8114]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0216 0.0467 0.3044 1.0
H H1 4 0.0344 0.6948 0.9433 1.0
H H2 4 0.2001 0.6469 0.5972 1.0
H H3 4 0.2544 0.2385 0.7651 1.0
H H4 4 0.4399 0.6398 0.6975 1.0
C C5 4 0.1220 0.0350 0.3452 1.0
C C6 4 0.1297 0.6090 0.9288 1.0
C C7 4 0.2620 0.1630 0.3214 1.0
C C8 4 0.2786 0.6270 0.9918 1.0
C C9 4 0.2933 0.7340 0.5808 1.0
C C10 4 0.4150 0.1460 0.3814 1.0
C C11 4 0.4239 0.5010 0.9676 1.0
C C12 4 0.4364 0.7280 0.6405 1.0
]
|
[0.285,0.549,0.541,0.531,0.841,0.544,0.299,0.879,0.591,0.597,0.299,0.15,0.364,0.643,0.4,0.566,0.901,0.874,0.265,0.243,1.0,0.955,0.724,0.432,0.348,0.229,0.227,0.211,0.117,0.111,0.082,0.062,0.056,0.048,0.04,0.035,0.035,0.032,0.024,0.022]
|
COD
|
2212701
|
C9H3Cl4NO2
|
data_[H12C36N4Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.6115]
_cell_length_b [10.3015]
_cell_length_c [14.1723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H3C9N(Cl2O)2]
_chemical_formula_sum '[H12 C36 N4 Cl16 O8]'
_cell_volume [1111.2482]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0838 0.8092 0.9768 1.0
H H1 4 0.1756 0.1052 0.5479 1.0
H H2 4 0.1931 0.0381 0.7042 1.0
C C3 4 0.0388 0.9500 0.3227 1.0
C C4 4 0.0522 0.9088 0.2218 1.0
C C5 4 0.0745 0.8354 0.0395 1.0
C C6 4 0.0896 0.3563 0.3269 1.0
C C7 4 0.1208 0.3921 0.1241 1.0
C C8 4 0.2102 0.9254 0.1741 1.0
C C9 4 0.2150 0.5975 0.6830 1.0
C C10 4 0.2200 0.8864 0.0814 1.0
C C11 4 0.2356 0.6603 0.7818 1.0
N N12 4 0.0805 0.3203 0.4178 1.0
Cl Cl13 4 0.0294 0.6617 0.6261 1.0
Cl Cl14 4 0.0762 0.2209 0.1124 1.0
Cl Cl15 4 0.1443 0.4658 0.0130 1.0
Cl Cl16 4 0.1837 0.4262 0.7055 1.0
O O17 4 0.1123 0.7078 0.8196 1.0
O O18 4 0.1445 0.0148 0.3620 1.0
]
|
[0.324,0.324,0.203,0.364,0.34,0.409,0.507,0.324,0.388,0.388,0.286,0.19,0.286,0.448,0.279,0.365,0.161,0.365,0.321,0.411,1.0,0.944,0.869,0.716,0.515,0.483,0.462,0.441,0.426,0.425,0.425,0.423,0.417,0.405,0.399,0.352,0.347,0.347,0.335,0.327]
|
COD
|
2213051
|
C12H14Cl2N2O8
|
data_[H28C24N4Cl4O16]
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 [5.7874]
_cell_length_b [8.8352]
_cell_length_c [15.1250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C6NClO4]
_chemical_formula_sum '[H28 C24 N4 Cl4 O16]'
_cell_volume [767.6654]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0681 0.5433 0.1472 1.0
H H1 4 0.2065 0.5985 0.8965 1.0
H H2 4 0.2328 0.1959 0.8532 1.0
H H3 4 0.2755 0.1098 0.9444 1.0
H H4 4 0.3573 0.7105 0.1938 1.0
H H5 4 0.4081 0.0600 0.8647 1.0
H H6 4 0.4969 0.2427 0.0521 1.0
C C7 4 0.0968 0.5520 0.0161 1.0
C C8 4 0.1525 0.5876 0.1054 1.0
C C9 4 0.2354 0.6191 0.9571 1.0
C C10 4 0.3277 0.6858 0.1337 1.0
C C11 4 0.3468 0.1448 0.8941 1.0
C C12 4 0.4124 0.7143 0.9880 1.0
N N13 4 0.4587 0.7476 0.0748 1.0
Cl Cl14 4 0.1539 0.1116 0.1774 1.0
O O15 4 0.0800 0.6423 0.3079 1.0
O O16 4 0.1566 0.0373 0.0935 1.0
O O17 4 0.2613 0.0171 0.2477 1.0
O O18 4 0.2808 0.2498 0.1765 1.0
]
|
[0.295,0.228,0.232,0.233,0.226,0.355,0.286,0.282,0.27,0.415,0.297,0.346,0.607,0.596,0.579,0.208,0.333,0.564,0.402,0.389,1.0,0.702,0.647,0.437,0.407,0.356,0.349,0.322,0.263,0.199,0.198,0.197,0.146,0.141,0.132,0.12,0.118,0.113,0.109,0.106]
|
COD
|
1560958
|
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 [8.7710]
_cell_length_b [9.0000]
_cell_length_c [13.0470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1029.8767]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2771 0.1902 0.9988 1.0
P P1 4 0.0063 0.0022 0.1745 1.0
P P2 4 0.2272 0.5517 0.1636 1.0
P P3 4 0.2445 0.5484 0.8354 1.0
P P4 4 0.3133 0.7461 0.5001 1.0
P P5 4 0.4926 0.5054 0.2951 1.0
O O6 4 0.0783 0.1221 0.1160 1.0
O O7 4 0.0829 0.1149 0.8762 1.0
O O8 4 0.0932 0.5815 0.2374 1.0
O O9 4 0.1318 0.5811 0.7447 1.0
O O10 4 0.2069 0.6849 0.0889 1.0
O O11 4 0.2206 0.0920 0.3896 1.0
O O12 4 0.2212 0.6907 0.9014 1.0
O O13 4 0.2299 0.0945 0.6153 1.0
O O14 4 0.2892 0.5842 0.5010 1.0
O O15 4 0.3739 0.5965 0.2254 1.0
O O16 4 0.4064 0.5726 0.7915 1.0
O O17 4 0.4130 0.1152 0.8486 1.0
O O18 4 0.4158 0.1183 0.1510 1.0
O O19 4 0.4671 0.6857 0.0054 1.0
]
|
[0.267,0.461,0.338,0.341,0.566,0.518,0.626,0.647,0.901,0.466,0.27,0.9,0.563,0.88,0.377,0.67,0.882,0.258,0.517,1.0,1.0,0.632,0.58,0.486,0.422,0.406,0.374,0.32,0.312,0.312,0.299,0.277,0.275,0.265,0.247,0.246,0.244,0.243,0.243,0.239]
|
COD
|
2010709
|
C8H8O3
|
data_[H64C64O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.0039]
_cell_length_b [10.5565]
_cell_length_c [22.1510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H8C8O3]
_chemical_formula_sum '[H64 C64 O24]'
_cell_volume [1403.9342]
_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 0.0131 0.6763 0.3453 1.0
H H1 8 0.0151 0.6743 0.8411 1.0
H H2 8 0.0528 0.2448 0.4268 1.0
H H3 8 0.0736 0.0483 0.8717 1.0
H H4 8 0.1067 0.5681 0.7251 1.0
H H5 8 0.1112 0.5592 0.9793 0.35
H H6 8 0.1682 0.1810 0.0676 1.0
H H7 8 0.1967 0.0161 0.5007 0.65
H H8 8 0.2420 0.2135 0.2371 1.0
C C9 8 0.0094 0.6175 0.6412 1.0
C C10 8 0.0528 0.7356 0.6056 1.0
C C11 8 0.0559 0.6748 0.1594 1.0
C C12 8 0.0778 0.2480 0.6518 1.0
C C13 8 0.1091 0.6283 0.6944 1.0
C C14 8 0.1155 0.1336 0.5504 1.0
C C15 8 0.1964 0.2396 0.5891 1.0
C C16 8 0.2256 0.7472 0.1968 1.0
O O17 8 0.0504 0.0811 0.3301 1.0
O O18 8 0.0886 0.6161 0.9548 1.0
O O19 8 0.2402 0.5700 0.5212 1.0
]
|
[0.186,0.268,0.377,0.186,0.292,0.374,0.258,0.577,0.26,0.265,0.23,0.178,0.569,0.359,0.33,0.45,0.6,0.577,0.315,0.508,1.0,0.88,0.865,0.853,0.825,0.782,0.61,0.504,0.491,0.474,0.473,0.437,0.355,0.339,0.326,0.288,0.236,0.196,0.194,0.182]
|
COD
|
2207936
|
C8H8FNO
|
data_[H32C32N4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [4.7307]
_cell_length_b [17.0670]
_cell_length_c [9.6340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H8C8NOF]
_chemical_formula_sum '[H32 C32 N4 O4 F4]'
_cell_volume [776.8618]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0273 0.3815 0.1637 1.0
H H1 4 0.2070 0.4652 0.7820 1.0
H H2 4 0.2663 0.9308 0.1076 1.0
H H3 4 0.3007 0.2329 0.3619 1.0
H H4 4 0.3092 0.1967 0.9538 1.0
H H5 4 0.3996 0.9463 0.2573 1.0
H H6 4 0.4808 0.3694 0.8810 1.0
H H7 4 0.4847 0.4039 0.4694 1.0
C C8 4 0.0455 0.1438 0.2945 1.0
C C9 4 0.0485 0.1230 0.0488 1.0
C C10 4 0.1352 0.4915 0.1060 1.0
C C11 4 0.2373 0.2048 0.2837 1.0
C C12 4 0.2410 0.1831 0.0394 1.0
C C13 4 0.3305 0.2224 0.1561 1.0
C C14 4 0.4395 0.9322 0.1638 1.0
C C15 4 0.4496 0.3973 0.6780 1.0
N N16 4 0.2536 0.4583 0.6984 1.0
O O17 4 0.1838 0.4926 0.9827 1.0
F F18 4 0.0201 0.2173 0.6452 1.0
]
|
[0.359,0.205,0.371,0.477,0.253,0.757,0.472,0.423,0.557,0.47,0.764,0.834,0.601,0.235,0.511,0.479,0.411,0.571,0.216,0.752,1.0,0.822,0.747,0.391,0.211,0.206,0.166,0.136,0.133,0.116,0.116,0.115,0.113,0.103,0.092,0.089,0.086,0.086,0.085,0.083]
|
COD
|
2017817
|
F8Na3Ta
|
data_[Na12Ta4F32]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.5203]
_cell_length_b [5.3453]
_cell_length_c [11.1540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3TaF8]
_chemical_formula_sum '[Na12 Ta4 F32]'
_cell_volume [589.2511]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1346 0.2569 0.1027 1.0
Na Na1 4 0.2500 0.2500 0.5000 1.0
Ta Ta2 4 0.0000 0.1865 0.7500 1.0
F F3 8 0.0578 0.0343 0.4162 1.0
F F4 8 0.0618 0.3740 0.6397 1.0
F F5 8 0.1553 0.3921 0.8892 1.0
F F6 8 0.1667 0.0085 0.2855 1.0
]
|
[0.911,0.425,0.791,0.895,0.488,0.522,0.354,0.425,0.642,0.425,0.21,0.518,0.206,0.877,0.469,0.655,0.891,0.6,0.727,0.579,1.0,0.97,0.886,0.873,0.828,0.767,0.693,0.651,0.624,0.587,0.534,0.531,0.526,0.518,0.508,0.483,0.47,0.458,0.432,0.429]
|
COD
|
2232855
|
C16H14Cl2N2
|
data_[H28C32N4Cl4]
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 [10.7796]
_cell_length_b [5.2725]
_cell_length_c [15.3427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8NCl]
_chemical_formula_sum '[H28 C32 N4 Cl4]'
_cell_volume [743.1917]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0565 0.7199 0.3438 1.0
H H1 4 0.1476 0.6061 0.2430 1.0
H H2 4 0.1613 0.1850 0.0964 1.0
H H3 4 0.2034 0.0496 0.0245 1.0
H H4 4 0.3088 0.2499 0.6045 1.0
H H5 4 0.3353 0.6655 0.7490 1.0
H H6 4 0.3438 0.2045 0.9607 1.0
C C7 4 0.1324 0.6875 0.8473 1.0
C C8 4 0.1350 0.0893 0.4812 1.0
C C9 4 0.1869 0.7448 0.2866 1.0
C C10 4 0.1907 0.0191 0.4140 1.0
C C11 4 0.2087 0.2056 0.0585 1.0
C C12 4 0.2988 0.6198 0.7898 1.0
C C13 4 0.3036 0.1569 0.4172 1.0
C C14 4 0.3550 0.0852 0.3552 1.0
N N15 4 0.0247 0.5365 0.9675 1.0
Cl Cl16 4 0.4947 0.2382 0.8593 1.0
]
|
[0.269,0.24,0.358,0.427,0.131,0.229,0.89,0.578,0.914,0.978,0.552,0.265,0.611,0.607,0.187,0.358,0.49,0.435,0.512,0.783,1.0,0.757,0.633,0.426,0.346,0.333,0.265,0.209,0.185,0.182,0.177,0.165,0.155,0.146,0.138,0.113,0.112,0.112,0.102,0.097]
|
COD
|
2201757
|
MoO7Pr3
|
data_[Pr12Mo4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
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 [7.5087]
_cell_length_b [7.6412]
_cell_length_c [10.8952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Pr3MoO7]
_chemical_formula_sum '[Pr12 Mo4 O28]'
_cell_volume [625.1173]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0193 0.5064 0.7463 1.0
Pr Pr1 4 0.1920 0.7521 0.0181 1.0
Pr Pr2 4 0.2026 0.7458 0.4661 1.0
Mo Mo3 4 0.0023 0.9991 0.2495 1.0
O O4 4 0.0096 0.2577 0.8816 1.0
O O5 4 0.0410 0.2487 0.6179 1.0
O O6 4 0.0707 0.7527 0.2398 1.0
O O7 4 0.1372 0.0505 0.1117 1.0
O O8 4 0.1725 0.4616 0.1246 1.0
O O9 4 0.2042 0.0298 0.3685 1.0
O O10 4 0.2112 0.4639 0.3708 1.0
]
|
[0.317,0.529,0.529,0.365,0.372,0.629,0.629,0.853,0.656,0.625,0.623,0.765,0.882,0.985,0.985,0.538,0.852,0.852,0.681,0.588,1.0,0.759,0.743,0.643,0.609,0.608,0.551,0.514,0.487,0.437,0.43,0.375,0.336,0.331,0.323,0.307,0.299,0.297,0.272,0.265]
|
COD
|
2012499
|
C8H4F3N
|
data_[H16C32N4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2189]
_cell_length_b [6.0621]
_cell_length_c [15.5036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C8NF3]
_chemical_formula_sum '[H16 C32 N4 F12]'
_cell_volume [733.4295]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1023 0.1852 0.3945 1.0
H H1 4 0.1831 0.0861 0.7927 1.0
H H2 4 0.3073 0.6254 0.5985 1.0
H H3 4 0.3847 0.6448 0.9957 1.0
C C4 4 0.1516 0.2406 0.5688 1.0
C C5 4 0.1606 0.1800 0.9149 1.0
C C6 4 0.1993 0.1164 0.0058 1.0
C C7 4 0.2079 0.0443 0.8545 1.0
C C8 4 0.2825 0.5831 0.5367 1.0
C C9 4 0.2922 0.6536 0.3856 1.0
C C10 4 0.3286 0.7188 0.4758 1.0
C C11 4 0.3412 0.7012 0.8190 1.0
N N12 4 0.1146 0.1265 0.6188 1.0
F F13 4 0.2045 0.6142 0.7567 1.0
F F14 4 0.4282 0.6888 0.2729 1.0
F F15 4 0.4403 0.5312 0.8591 1.0
]
|
[0.386,0.259,0.427,0.355,0.362,0.541,0.306,0.223,0.376,0.55,0.201,0.421,0.845,0.428,0.512,0.541,0.541,0.391,0.259,0.829,1.0,0.593,0.589,0.574,0.518,0.414,0.394,0.335,0.316,0.302,0.29,0.27,0.269,0.242,0.236,0.231,0.219,0.218,0.215,0.202]
|
COD
|
2232512
|
C4H5N3O2
|
data_[H40C32N24O16]
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 [5.3230]
_cell_length_b [12.6640]
_cell_length_c [15.9930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H5C4N3O2]
_chemical_formula_sum '[H40 C32 N24 O16]'
_cell_volume [1078.0957]
_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 0.0183 0.7037 0.9352 1.0
H H1 8 0.0668 0.2181 0.7693 1.0
H H2 8 0.0842 0.6783 0.6501 1.0
H H3 8 0.1895 0.1322 0.8304 1.0
H H4 8 0.2152 0.0020 0.9584 1.0
C C5 8 0.0825 0.1951 0.8276 1.0
C C6 8 0.1053 0.7314 0.4283 1.0
C C7 8 0.1262 0.1158 0.3860 1.0
C C8 8 0.2109 0.5698 0.4414 1.0
N N9 8 0.0417 0.6430 0.4681 1.0
N N10 8 0.0764 0.5676 0.1575 1.0
N N11 8 0.1954 0.2201 0.3773 1.0
O O12 8 0.1019 0.0288 0.6485 1.0
O O13 8 0.2161 0.6223 0.2007 1.0
]
|
[0.31,0.247,0.274,0.167,0.32,0.272,0.396,0.242,0.387,0.373,0.306,0.402,0.48,0.222,0.61,0.699,0.592,0.306,0.651,0.427,1.0,0.973,0.701,0.625,0.543,0.49,0.453,0.329,0.295,0.279,0.263,0.246,0.241,0.227,0.22,0.215,0.211,0.203,0.183,0.171]
|
COD
|
2103714
|
C6H10CuO10
|
data_[Cu2H20C12O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0190]
_cell_length_b [7.4720]
_cell_length_c [10.7918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH10(C3O5)2]
_chemical_formula_sum '[Cu2 H20 C12 O20]'
_cell_volume [490.6544]
_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 0.1470 0.5690 0.9890 1.0
H H2 4 0.2100 0.2450 0.2740 1.0
H H3 4 0.3170 0.6970 0.7370 1.0
H H4 4 0.4170 0.5430 0.7350 1.0
H H5 4 0.4390 0.2330 0.9230 1.0
C C6 4 0.1862 0.1835 0.4466 1.0
C C7 4 0.2596 0.0092 0.8581 1.0
C C8 4 0.2766 0.2107 0.8688 1.0
O O9 4 0.0986 0.2498 0.0125 1.0
O O10 4 0.1563 0.5815 0.4050 1.0
O O11 4 0.2062 0.0079 0.4414 1.0
O O12 4 0.3123 0.5874 0.7276 1.0
O O13 4 0.3547 0.5620 0.2989 1.0
]
|
[0.325,0.349,0.264,0.466,0.541,0.434,0.162,0.542,0.423,0.777,0.586,0.211,0.675,0.643,0.168,0.668,0.777,0.534,0.656,0.496,1.0,0.473,0.46,0.449,0.416,0.416,0.393,0.383,0.381,0.38,0.369,0.367,0.356,0.351,0.349,0.347,0.345,0.343,0.34,0.34]
|
COD
|
2231713
|
C18H18O4
|
data_[H36C36O8]
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 [8.0624]
_cell_length_b [14.5896]
_cell_length_c [6.8003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9O2]
_chemical_formula_sum '[H36 C36 O8]'
_cell_volume [758.3469]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0595 0.6453 0.6326 1.0
H H1 4 0.0693 0.6396 0.4004 1.0
H H2 4 0.1242 0.7135 0.0404 1.0
H H3 4 0.1432 0.0096 0.1883 1.0
H H4 4 0.1621 0.0159 0.9613 1.0
H H5 4 0.2414 0.5666 0.0866 1.0
H H6 4 0.2712 0.1684 0.2071 1.0
H H7 4 0.3882 0.0959 0.7625 1.0
H H8 4 0.4582 0.0434 0.2868 1.0
C C9 4 0.0956 0.5133 0.5442 1.0
C C10 4 0.1191 0.6152 0.5430 1.0
C C11 4 0.2473 0.7049 0.0918 1.0
C C12 4 0.3175 0.6181 0.1197 1.0
C C13 4 0.3391 0.1556 0.7358 1.0
C C14 4 0.3595 0.7202 0.6402 1.0
C C15 4 0.3940 0.1780 0.2582 1.0
C C16 4 0.4592 0.2332 0.7840 1.0
C C17 4 0.4958 0.6038 0.1946 1.0
O O18 4 0.1812 0.1616 0.6640 1.0
O O19 4 0.3037 0.6321 0.6204 1.0
]
|
[0.204,0.214,0.187,0.402,0.528,0.341,0.341,0.319,0.695,0.348,0.292,0.784,0.135,0.239,0.378,0.546,0.413,0.307,0.289,0.795,1.0,0.242,0.118,0.115,0.097,0.095,0.084,0.076,0.073,0.072,0.049,0.047,0.047,0.042,0.042,0.04,0.039,0.038,0.036,0.035]
|
COD
|
2201001
|
C3H8N2S2
|
data_[H32C12S8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0173]
_cell_length_b [10.2294]
_cell_length_c [8.7064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C3(SN)2]
_chemical_formula_sum '[H32 C12 S8 N8]'
_cell_volume [624.3453]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0338 0.5046 0.3263 1.0
H H1 4 0.0942 0.0798 0.5917 1.0
H H2 4 0.1303 0.1859 0.7199 1.0
H H3 4 0.1936 0.5756 0.2660 1.0
H H4 4 0.2269 0.0227 0.8847 1.0
H H5 4 0.3800 0.1656 0.5398 1.0
H H6 4 0.4296 0.0304 0.6160 1.0
H H7 4 0.4735 0.2380 0.2704 1.0
C C8 4 0.1743 0.1028 0.6814 1.0
C C9 4 0.3475 0.6322 0.6703 1.0
C C10 4 0.3784 0.1166 0.6351 1.0
S S11 4 0.2015 0.7382 0.5686 1.0
S S12 4 0.3064 0.0336 0.1713 1.0
N N13 4 0.1553 0.0011 0.8016 1.0
N N14 4 0.4987 0.6821 0.7493 1.0
]
|
[0.422,0.377,0.315,0.239,0.486,0.192,0.395,0.715,0.481,0.299,0.482,0.498,0.247,0.756,0.461,0.72,0.645,0.793,0.88,0.267,1.0,0.675,0.64,0.51,0.497,0.465,0.416,0.41,0.362,0.315,0.239,0.233,0.232,0.224,0.223,0.221,0.217,0.211,0.209,0.19]
|
COD
|
2243459
|
C5H6O2S
|
data_[H24C20S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.1054]
_cell_length_b [22.9727]
_cell_length_c [6.1928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5SO2]
_chemical_formula_sum '[H24 C20 S4 O8]'
_cell_volume [567.3715]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.5970 0.1560 1.0
H H1 4 0.1943 0.6972 0.2798 1.0
H H2 4 0.2293 0.5227 0.6513 1.0
H H3 4 0.3611 0.5553 0.8842 1.0
H H4 4 0.3794 0.0224 0.7299 1.0
H H5 4 0.4987 0.6669 0.1996 1.0
C C6 4 0.3060 0.6150 0.4117 1.0
C C7 4 0.3138 0.1450 0.7691 1.0
C C8 4 0.3963 0.6726 0.3276 1.0
C C9 4 0.4138 0.5454 0.7423 1.0
C C10 4 0.4606 0.6003 0.6216 1.0
S S11 4 0.3090 0.2060 0.9444 1.0
O O12 4 0.0808 0.5810 0.2795 1.0
O O13 4 0.1390 0.1449 0.5777 1.0
]
|
[0.623,0.685,0.623,0.803,0.672,0.341,0.332,0.513,0.622,0.504,0.266,0.341,0.638,0.506,0.513,0.835,0.341,0.169,0.725,0.366,1.0,0.891,0.822,0.732,0.577,0.456,0.378,0.329,0.325,0.3,0.299,0.293,0.291,0.259,0.245,0.226,0.225,0.219,0.217,0.215]
|
COD
|
2212361
|
C6H7ClN2
|
data_[H28C24N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9877]
_cell_length_b [12.8468]
_cell_length_c [12.8408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C6N2Cl]
_chemical_formula_sum '[H28 C24 N8 Cl4]'
_cell_volume [657.7475]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0073 0.0175 0.6897 1.0
H H1 4 0.1062 0.6856 0.6051 1.0
H H2 4 0.1131 0.5644 0.6337 1.0
H H3 4 0.2020 0.0600 0.5263 1.0
H H4 4 0.2170 0.1149 0.9176 1.0
H H5 4 0.3720 0.1991 0.3838 1.0
H H6 4 0.4930 0.6313 0.1914 1.0
C C7 4 0.0272 0.1269 0.8697 1.0
C C8 4 0.1151 0.0825 0.6793 1.0
C C9 4 0.1565 0.1516 0.7626 1.0
C C10 4 0.2307 0.1085 0.5815 1.0
C C11 4 0.3202 0.2465 0.7441 1.0
C C12 4 0.4225 0.2356 0.1412 1.0
N N13 4 0.3645 0.1792 0.3218 1.0
N N14 4 0.3824 0.2000 0.5615 1.0
Cl Cl15 4 0.3800 0.6168 0.3859 1.0
]
|
[0.309,0.303,0.308,0.564,0.468,0.26,0.493,0.406,0.575,0.171,0.373,0.441,0.27,0.628,0.399,0.248,0.294,0.396,0.426,0.94,1.0,0.987,0.942,0.832,0.686,0.66,0.597,0.511,0.486,0.481,0.472,0.47,0.449,0.427,0.406,0.389,0.382,0.374,0.357,0.346]
|
COD
|
2236567
|
C2H4Li2N2O6S
|
data_[Li8H16C8S4N8O24]
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
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 [7.2390]
_cell_length_b [11.1850]
_cell_length_c [9.7860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2H4C2S(NO3)2]
_chemical_formula_sum '[Li8 H16 C8 S4 N8 O24]'
_cell_volume [654.7968]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2863 0.5157 0.9964 1.0
Li Li1 4 0.2865 0.5513 0.3176 1.0
H H2 4 0.2980 0.1334 0.6696 1.0
H H3 4 0.3580 0.1436 0.3460 1.0
H H4 4 0.4880 0.0804 0.7457 1.0
H H5 4 0.4970 0.6828 0.0040 1.0
C C6 4 0.0220 0.5898 0.6622 1.0
C C7 4 0.1989 0.1285 0.9988 1.0
S S8 4 0.1089 0.7233 0.5162 1.0
N N9 4 0.1604 0.1998 0.0912 1.0
N N10 4 0.2001 0.6334 0.6716 1.0
O O11 4 0.0208 0.5252 0.7651 1.0
O O12 4 0.1557 0.6539 0.0747 1.0
O O13 4 0.2018 0.6919 0.4234 1.0
O O14 4 0.3579 0.0672 0.6975 1.0
O O15 4 0.3804 0.0939 0.0291 1.0
O O16 4 0.4391 0.1215 0.4383 1.0
]
|
[0.457,0.461,0.958,0.461,0.37,0.647,0.701,0.375,0.911,0.562,0.826,0.604,0.615,0.759,0.562,0.355,0.813,0.747,0.355,0.377,1.0,0.947,0.89,0.873,0.828,0.804,0.778,0.774,0.744,0.741,0.705,0.675,0.65,0.63,0.615,0.604,0.595,0.591,0.584,0.578]
|
COD
|
2200413
|
C6H6N4O2S
|
data_[H48C48S8N32O16]
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 [Pbca]
_cell_length_a [9.7545]
_cell_length_b [12.0427]
_cell_length_c [13.5242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H6C6S(N2O)2]
_chemical_formula_sum '[H48 C48 S8 N32 O16]'
_cell_volume [1588.6948]
_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 0.0177 0.6717 0.8012 1.0
H H1 8 0.0260 0.6310 0.4370 1.0
H H2 8 0.0790 0.2330 0.4710 1.0
H H3 8 0.1840 0.6190 0.4560 1.0
H H4 8 0.1842 0.0710 0.7110 1.0
H H5 8 0.2044 0.5919 0.8745 1.0
C C6 8 0.0073 0.1097 0.3995 1.0
C C7 8 0.0124 0.5996 0.8256 1.0
C C8 8 0.1064 0.0398 0.6825 1.0
C C9 8 0.1080 0.5685 0.1473 1.0
C C10 8 0.1128 0.7329 0.5317 1.0
C C11 8 0.1238 0.5509 0.8705 1.0
S S12 8 0.2487 0.6566 0.1578 1.0
N N13 8 0.0058 0.2151 0.4429 1.0
N N14 8 0.1051 0.6468 0.4713 1.0
N N15 8 0.1239 0.0526 0.4092 1.0
N N16 8 0.2366 0.7338 0.0619 1.0
O O17 8 0.1274 0.0933 0.1495 1.0
O O18 8 0.2339 0.7199 0.2465 1.0
]
|
[0.443,0.179,0.292,0.177,0.871,0.337,0.274,0.293,0.31,0.927,0.255,0.562,0.261,0.445,0.271,0.25,0.321,0.772,0.539,0.612,1.0,0.978,0.942,0.861,0.838,0.755,0.588,0.559,0.439,0.396,0.379,0.368,0.361,0.346,0.311,0.297,0.289,0.286,0.283,0.281]
|
COD
|
2236139
|
C10H16N2S2
|
data_[H64C40S8N8]
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 [20.5200]
_cell_length_b [5.7237]
_cell_length_c [11.2200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C5SN]
_chemical_formula_sum '[H64 C40 S8 N8]'
_cell_volume [1117.4418]
_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 0.0127 0.0594 0.8660 1.0
H H1 8 0.0440 0.4137 0.3730 1.0
H H2 8 0.0591 0.8959 0.0028 1.0
H H3 8 0.1238 0.2154 0.9155 1.0
H H4 8 0.1706 0.0376 0.0453 1.0
H H5 8 0.2139 0.1191 0.8168 1.0
H H6 8 0.2294 0.1527 0.3086 1.0
H H7 8 0.2360 0.4711 0.5418 1.0
C C8 8 0.0395 0.2690 0.3192 1.0
C C9 8 0.0549 0.0558 0.4142 1.0
C C10 8 0.1042 0.2676 0.2908 1.0
C C11 8 0.1305 0.0492 0.9441 1.0
C C12 8 0.2202 0.0339 0.3609 1.0
S S13 8 0.1137 0.4619 0.1899 1.0
N N14 8 0.1509 0.0918 0.3594 1.0
]
|
[0.223,0.767,0.211,0.242,0.648,0.207,0.454,0.985,0.614,0.956,0.454,0.181,0.843,0.892,0.636,0.389,0.515,0.76,0.3,0.709,1.0,0.433,0.346,0.314,0.291,0.259,0.243,0.221,0.217,0.202,0.191,0.151,0.128,0.125,0.122,0.112,0.111,0.099,0.096,0.093]
|
COD
|
2102143
|
C7H10O2
|
data_[H80C56O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [13.5100]
_cell_length_b [13.6900]
_cell_length_c [7.1110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [H10C7O2]
_chemical_formula_sum '[H80 C56 O16]'
_cell_volume [1315.1930]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0187 0.3351 0.0420 0.5
H H1 16 0.0620 0.1590 0.3790 0.47
H H2 16 0.0740 0.0770 0.3740 0.53
H H3 16 0.0928 0.4990 0.4590 0.5
H H4 16 0.1030 0.3610 0.1880 0.5
H H5 16 0.1190 0.4340 0.1750 0.5
H H6 16 0.1370 0.2370 0.1490 0.5
H H7 16 0.1390 0.2020 0.0650 0.5
H H8 8 0.0560 0.1700 0.5000 0.53
H H9 8 0.0750 0.0530 0.5000 0.47
H H10 8 0.2170 0.3600 0.5000 1.0
C C11 16 0.0904 0.3484 0.0489 0.5
C C12 16 0.1283 0.4382 0.0525 0.5
C C13 8 0.0901 0.1144 0.5000 1.0
C C14 8 0.1504 0.2595 0.0000 1.0
C C15 8 0.1993 0.1304 0.5000 1.0
C C16 8 0.2381 0.4532 0.0000 1.0
C C17 8 0.2405 0.2208 0.5000 1.0
O O18 8 0.1810 0.2985 0.5000 1.0
O O19 8 0.2266 0.0366 0.0000 1.0
]
|
[0.205,0.314,0.315,0.415,0.434,0.213,0.428,0.982,0.966,0.434,0.67,0.506,0.432,0.759,0.769,0.601,0.917,0.591,0.611,0.495,1.0,0.573,0.427,0.329,0.269,0.255,0.226,0.195,0.192,0.19,0.19,0.185,0.171,0.163,0.156,0.145,0.139,0.137,0.131,0.128]
|
COD
|
2015666
|
C10H10Cl4MnN2
|
data_[Mn4H40C40N8Cl16]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.6509]
_cell_length_b [12.7118]
_cell_length_c [6.9781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH10C10(NCl2)2]
_chemical_formula_sum '[Mn4 H40 C40 N8 Cl16]'
_cell_volume [1255.4896]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.4198 0.7500 1.0
H H1 8 0.0549 0.2339 0.4043 1.0
H H2 8 0.0765 0.0776 0.8335 1.0
H H3 8 0.2080 0.2333 0.6650 1.0
H H4 8 0.2115 0.4162 0.2638 1.0
H H5 8 0.2308 0.0705 0.0878 1.0
C C6 8 0.0491 0.0784 0.3352 1.0
C C7 8 0.0895 0.1717 0.4393 1.0
C C8 8 0.1027 0.0138 0.8962 1.0
C C9 8 0.1810 0.1714 0.5940 1.0
C C10 8 0.1943 0.0097 0.0491 1.0
N N11 8 0.2309 0.0822 0.6422 1.0
Cl Cl12 8 0.0993 0.4386 0.5236 1.0
Cl Cl13 8 0.1123 0.2849 0.9816 1.0
]
|
[0.324,0.596,0.774,0.602,0.452,0.596,0.493,0.215,0.647,0.356,0.428,0.728,0.768,0.74,0.964,0.463,0.828,0.904,0.86,0.451,1.0,0.489,0.236,0.232,0.22,0.21,0.203,0.196,0.195,0.186,0.169,0.169,0.168,0.129,0.119,0.105,0.105,0.103,0.102,0.101]
|
COD
|
2213646
|
C8H6Cl2O
|
data_[H24C32Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2878]
_cell_length_b [10.5970]
_cell_length_c [10.6100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8Cl2O]
_chemical_formula_sum '[H24 C32 Cl8 O4]'
_cell_volume [799.2973]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2227 0.1729 0.1325 1.0
H H1 4 0.2567 0.6493 0.9540 1.0
H H2 4 0.2675 0.6458 0.3464 1.0
H H3 4 0.3372 0.5199 0.7073 1.0
H H4 4 0.4336 0.5927 0.0485 1.0
H H5 4 0.4592 0.6854 0.9385 1.0
C C6 4 0.1763 0.1286 0.9445 1.0
C C7 4 0.1904 0.0339 0.8599 1.0
C C8 4 0.2314 0.1084 0.0746 1.0
C C9 4 0.2580 0.5817 0.4044 1.0
C C10 4 0.2990 0.5064 0.6188 1.0
C C11 4 0.3120 0.6032 0.5350 1.0
C C12 4 0.3836 0.6659 0.9994 1.0
C C13 4 0.3855 0.7267 0.5872 1.0
Cl Cl14 4 0.0903 0.2266 0.3906 1.0
Cl Cl15 4 0.1271 0.0585 0.6972 1.0
O O16 4 0.4462 0.7388 0.7013 1.0
]
|
[0.294,0.289,0.301,0.34,0.336,0.379,0.212,0.595,0.352,0.321,0.531,0.305,0.356,0.316,0.421,0.495,0.556,0.133,0.575,0.45,1.0,0.796,0.618,0.498,0.325,0.285,0.277,0.259,0.242,0.234,0.226,0.219,0.217,0.209,0.207,0.2,0.181,0.174,0.161,0.156]
|
COD
|
2013110
|
C5H4ClN5
|
data_[H32C40N40Cl8]
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 [P4_12_12]
_cell_length_a [7.0855]
_cell_length_b [7.0855]
_cell_length_c [26.9900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [H4C5N5Cl]
_chemical_formula_sum '[H32 C40 N40 Cl8]'
_cell_volume [1355.0143]
_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 0.0672 0.3119 0.8895 1.0
H H1 8 0.0725 0.5835 0.9984 1.0
H H2 8 0.1131 0.8183 0.4728 1.0
H H3 8 0.1252 0.6297 0.3694 1.0
C C4 8 0.0407 0.8717 0.3446 1.0
C C5 8 0.0451 0.1988 0.2939 1.0
C C6 8 0.0651 0.1896 0.7079 1.0
C C7 8 0.1054 0.8506 0.8237 1.0
C C8 8 0.1927 0.7519 0.4951 1.0
N N9 8 0.0089 0.1115 0.1511 1.0
N N10 8 0.0319 0.7115 0.3708 1.0
N N11 8 0.0871 0.3518 0.2638 1.0
N N12 8 0.0988 0.8036 0.1836 1.0
N N13 8 0.1365 0.3203 0.7395 1.0
Cl Cl14 8 0.2001 0.2037 0.4216 1.0
]
|
[0.292,0.445,0.324,0.279,0.157,0.609,0.405,0.364,0.364,0.26,0.197,0.382,0.673,0.355,0.245,0.542,0.532,0.315,0.315,0.612,1.0,0.629,0.574,0.559,0.46,0.432,0.384,0.349,0.334,0.298,0.295,0.288,0.265,0.25,0.242,0.241,0.24,0.234,0.234,0.231]
|
COD
|
2227160
|
C14H14MnN4O2S2
|
data_[Mn4H56C56S8N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.4759]
_cell_length_b [8.3980]
_cell_length_c [17.9451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [MnH14C14S2(N2O)2]
_chemical_formula_sum '[Mn4 H56 C56 S8 N16 O8]'
_cell_volume [1729.4520]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.2940 0.7500 1.0
H H1 8 0.0124 0.1815 0.5637 1.0
H H2 8 0.0137 0.0002 0.4238 1.0
H H3 8 0.0658 0.2465 0.3234 1.0
H H4 8 0.0935 0.3889 0.4326 1.0
H H5 8 0.1229 0.1225 0.6515 1.0
H H6 8 0.2198 0.0391 0.9663 1.0
H H7 8 0.2243 0.1710 0.2546 1.0
C C8 8 0.0162 0.1041 0.9006 1.0
C C9 8 0.1313 0.4501 0.1405 1.0
C C10 8 0.1401 0.1440 0.8791 1.0
C C11 8 0.1405 0.2744 0.3388 1.0
C C12 8 0.1568 0.3600 0.4032 1.0
C C13 8 0.2327 0.0981 0.9232 1.0
C C14 8 0.2357 0.2308 0.2976 1.0
S S15 8 0.1908 0.3201 0.0853 1.0
N N16 8 0.0882 0.4596 0.6798 1.0
N N17 8 0.1552 0.2289 0.8170 1.0
O O18 8 0.0552 0.1052 0.6637 1.0
]
|
[0.238,0.22,0.171,0.304,0.37,0.109,0.592,0.18,0.26,0.531,0.155,0.689,0.22,0.542,0.668,0.204,0.742,0.421,0.332,0.385,1.0,0.408,0.366,0.322,0.262,0.262,0.257,0.23,0.213,0.211,0.204,0.178,0.153,0.145,0.141,0.13,0.126,0.123,0.12,0.118]
|
COD
|
1560972
|
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 [Pmna]
_cell_length_a [12.9440]
_cell_length_b [8.7420]
_cell_length_c [8.9870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1016.9370]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.2230 0.6898 1.0
P P1 8 0.1648 0.2638 0.0500 1.0
P P2 4 0.0000 0.1867 0.2537 1.0
P P3 4 0.1742 0.5000 0.5000 1.0
P P4 4 0.2038 0.0000 0.5000 1.0
O O5 8 0.0946 0.2861 0.1866 1.0
O O6 8 0.1133 0.2754 0.9065 1.0
O O7 8 0.1205 0.4185 0.6180 1.0
O O8 8 0.1513 0.0854 0.6158 1.0
O O9 8 0.2184 0.1117 0.0855 1.0
O O10 8 0.2464 0.3874 0.0830 1.0
O O11 4 0.0000 0.0341 0.1869 1.0
O O12 4 0.0000 0.2103 0.4149 1.0
]
|
[0.273,0.477,0.316,0.416,0.675,0.714,0.345,0.745,0.676,0.749,0.868,0.446,0.581,0.268,0.219,0.338,0.657,0.401,0.75,0.485,1.0,0.499,0.466,0.403,0.383,0.353,0.335,0.328,0.32,0.312,0.311,0.31,0.276,0.276,0.271,0.257,0.237,0.233,0.227,0.223]
|
COD
|
2201658
|
C12H16N6O8
|
data_[H32C24N12O16]
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 [3.7949]
_cell_length_b [20.1494]
_cell_length_c [10.3917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C6N3O4]
_chemical_formula_sum '[H32 C24 N12 O16]'
_cell_volume [781.1875]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0020 0.5681 0.3830 1.0
H H1 4 0.0180 0.7340 0.5450 1.0
H H2 4 0.1340 0.1772 0.8890 1.0
H H3 4 0.1440 0.6630 0.2770 1.0
H H4 4 0.1580 0.0770 0.9870 1.0
H H5 4 0.2070 0.7266 0.3570 1.0
H H6 4 0.3030 0.5607 0.1650 1.0
H H7 4 0.4930 0.1509 0.6920 1.0
C C8 4 0.0022 0.6575 0.4451 1.0
C C9 4 0.3472 0.0571 0.7438 1.0
C C10 4 0.3513 0.6434 0.9865 1.0
C C11 4 0.3903 0.5354 0.0956 1.0
C C12 4 0.4409 0.0327 0.6159 1.0
C C13 4 0.4434 0.5696 0.9847 1.0
N N14 4 0.0408 0.1946 0.9543 1.0
N N15 4 0.0788 0.0936 0.0571 1.0
N N16 4 0.1174 0.6855 0.3454 1.0
O O17 4 0.2235 0.6653 0.0773 1.0
O O18 4 0.2473 0.0181 0.8194 1.0
O O19 4 0.3669 0.1192 0.7694 1.0
O O20 4 0.3999 0.6805 0.8916 1.0
]
|
[0.283,0.315,0.598,0.303,0.62,0.824,0.243,0.097,0.592,0.435,0.439,0.334,0.952,0.432,0.39,0.634,0.304,0.352,0.52,0.73,1.0,0.562,0.32,0.19,0.165,0.154,0.154,0.147,0.137,0.137,0.13,0.124,0.118,0.118,0.116,0.113,0.11,0.108,0.106,0.103]
|
COD
|
2012739
|
Cd6KO24P7
|
data_[K2Cd12P14O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4790]
_cell_length_b [27.1120]
_cell_length_c [6.7690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KCd6P7O24]
_chemical_formula_sum '[K2 Cd12 P14 O48]'
_cell_volume [961.0100]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2879 0.2500 0.3631 1.0
Cd Cd1 4 0.1083 0.6830 0.2938 1.0
Cd Cd2 4 0.1823 0.5433 0.6866 1.0
Cd Cd3 4 0.2148 0.0989 0.0794 1.0
P P4 4 0.2451 0.6698 0.8226 1.0
P P5 4 0.2908 0.5249 0.2081 1.0
P P6 4 0.3271 0.1084 0.6081 1.0
P P7 2 0.4712 0.2500 0.8951 1.0
O O8 4 0.0561 0.6679 0.9491 1.0
O O9 4 0.1360 0.6968 0.6209 1.0
O O10 4 0.1374 0.5491 0.0079 1.0
O O11 4 0.1384 0.5203 0.3621 1.0
O O12 4 0.1506 0.0958 0.3944 1.0
O O13 4 0.1728 0.1212 0.7556 1.0
O O14 4 0.3768 0.6217 0.8086 1.0
O O15 4 0.4073 0.0241 0.1744 1.0
O O16 4 0.4614 0.0574 0.6939 1.0
O O17 4 0.4811 0.6467 0.3980 1.0
O O18 4 0.4861 0.7040 0.9566 1.0
O O19 2 0.1920 0.2500 0.7748 1.0
O O20 2 0.3447 0.7500 0.2337 1.0
]
|
[0.594,0.318,0.811,0.218,0.867,0.582,0.816,0.109,0.966,0.38,0.802,0.892,0.453,0.072,0.367,0.262,0.202,0.614,0.559,0.622,1.0,0.765,0.66,0.628,0.555,0.55,0.506,0.479,0.451,0.447,0.425,0.418,0.4,0.396,0.351,0.34,0.322,0.317,0.314,0.291]
|
COD
|
2222158
|
C6H4N2O2
|
data_[H8C12N4O4]
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 [6.6751]
_cell_length_b [7.3256]
_cell_length_c [7.6127]
_cell_angle_alpha [116.7327]
_cell_angle_beta [96.0551]
_cell_angle_gamma [111.7470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H2C3NO]
_chemical_formula_sum '[H8 C12 N4 O4]'
_cell_volume [291.7114]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1660 0.5890 0.8670 1.0
H H1 2 0.2260 0.6170 0.3070 1.0
H H2 2 0.2970 0.1720 0.3690 1.0
H H3 2 0.4250 0.4850 0.7060 1.0
C C4 2 0.0454 0.9081 0.6704 1.0
C C5 2 0.1102 0.4615 0.7284 1.0
C C6 2 0.1188 0.6555 0.3692 1.0
C C7 2 0.1943 0.2151 0.4325 1.0
C C8 2 0.2013 0.8482 0.5781 1.0
C C9 2 0.2669 0.3991 0.6312 1.0
N N10 2 0.1676 0.0944 0.8615 1.0
N N11 2 0.4157 0.9884 0.7045 1.0
O O12 2 0.1265 0.2223 0.0082 1.0
O O13 2 0.4032 0.1465 0.8854 1.0
]
|
[0.344,0.303,0.646,0.717,0.168,0.386,0.3,0.255,0.608,0.604,0.158,0.395,0.497,0.187,0.469,0.299,0.443,0.577,0.261,0.577,1.0,0.392,0.199,0.166,0.157,0.126,0.112,0.097,0.086,0.071,0.068,0.065,0.063,0.061,0.054,0.052,0.051,0.051,0.05,0.048]
|
COD
|
2300454
|
C2H5NO2
|
data_[H20C8N4O8]
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 [5.1042]
_cell_length_b [11.9718]
_cell_length_c [5.9365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C2NO2]
_chemical_formula_sum '[H20 C8 N4 O8]'
_cell_volume [310.0814]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2160 0.6212 0.8611 1.0
H H1 4 0.2494 0.1036 0.5429 1.0
H H2 4 0.3194 0.7430 0.7410 1.0
H H3 4 0.3590 0.1171 0.8545 1.0
H H4 4 0.4667 0.0068 0.7560 1.0
C C5 4 0.0136 0.6272 0.4424 1.0
C C6 4 0.2773 0.6514 0.7168 1.0
N N7 4 0.4234 0.0896 0.7294 1.0
O O8 4 0.0650 0.5938 0.2679 1.0
O O9 4 0.2579 0.1413 0.1128 1.0
]
|
[0.831,0.523,0.379,0.563,0.774,0.608,0.164,0.266,0.211,0.567,0.901,0.765,0.606,0.255,0.791,0.469,0.621,0.628,0.544,0.97,1.0,0.735,0.405,0.394,0.332,0.277,0.249,0.226,0.21,0.198,0.19,0.172,0.166,0.165,0.145,0.143,0.141,0.118,0.102,0.101]
|
COD
|
2228707
|
AgH2Mg3O12P3
|
data_[Mg12Ag4P12H8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9126]
_cell_length_b [12.1197]
_cell_length_c [6.4780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg3AgP3(HO6)2]
_chemical_formula_sum '[Mg12 Ag4 P12 H8 O48]'
_cell_volume [855.6599]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8 0.2100 0.3382 0.6231 1.0
Mg Mg1 4 0.0000 0.2226 0.7500 1.0
Ag Ag2 4 0.0000 0.4739 0.2500 0.89
Ag Ag3 4 0.0000 0.4953 0.2500 0.11
P P4 8 0.2230 0.3871 0.1157 1.0
P P5 4 0.0000 0.1861 0.2500 1.0
H H6 8 0.1253 0.0251 0.8295 1.0
O O7 8 0.0362 0.2575 0.4630 1.0
O O8 8 0.1072 0.1096 0.2643 1.0
O O9 8 0.1382 0.0951 0.8397 1.0
O O10 8 0.1566 0.3283 0.8890 1.0
O O11 8 0.1649 0.4990 0.6050 1.0
O O12 8 0.2172 0.3192 0.3091 1.0
]
|
[0.511,0.698,0.96,0.244,0.738,0.662,0.698,0.696,0.862,0.478,0.827,0.351,0.384,0.428,0.451,0.563,0.765,0.601,0.901,0.81,1.0,0.6,0.572,0.524,0.507,0.475,0.459,0.413,0.368,0.345,0.335,0.321,0.318,0.315,0.252,0.221,0.216,0.215,0.212,0.207]
|
COD
|
2213066
|
C12H8Br2O2S
|
data_[H32C48S4Br8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.7670]
_cell_length_b [5.0590]
_cell_length_c [12.4230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C12S(BrO)2]
_chemical_formula_sum '[H32 C48 S4 Br8 O8]'
_cell_volume [1308.0279]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0181 0.1840 0.4614 1.0
H H1 8 0.0962 0.4646 0.5995 1.0
H H2 8 0.1174 0.1151 0.2760 1.0
H H3 8 0.1936 0.4066 0.4115 1.0
C C4 8 0.0535 0.2270 0.4521 1.0
C C5 8 0.0602 0.1199 0.3553 1.0
C C6 8 0.0996 0.3961 0.5335 1.0
C C7 8 0.1130 0.1871 0.3404 1.0
C C8 8 0.1512 0.4641 0.5168 1.0
C C9 8 0.1584 0.3601 0.4211 1.0
S S10 4 0.0000 0.0921 0.7500 1.0
Br Br11 8 0.2124 0.2936 0.1300 1.0
O O12 8 0.0271 0.2342 0.6851 1.0
]
|
[0.682,0.862,0.359,0.521,0.189,0.588,0.663,0.641,0.286,0.656,0.366,0.493,0.714,0.588,0.921,0.84,0.913,0.863,0.947,0.467,1.0,0.727,0.692,0.546,0.489,0.441,0.43,0.414,0.387,0.339,0.337,0.333,0.213,0.211,0.203,0.175,0.165,0.165,0.156,0.152]
|
COD
|
2211905
|
C6H12AuBr5N2O
|
data_[H48Au4C24Br20N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8462]
_cell_length_b [11.4379]
_cell_length_c [19.2654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H12AuC6Br5N2O]
_chemical_formula_sum '[H48 Au4 C24 Br20 N8 O4]'
_cell_volume [1508.5993]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0393 0.5031 0.1740 1.0
H H1 8 0.0726 0.6230 0.1410 1.0
H H2 8 0.1990 0.5584 0.1550 1.0
H H3 8 0.2118 0.1164 0.9379 1.0
H H4 8 0.2280 0.5788 0.5534 1.0
H H5 4 0.1255 0.2500 0.7626 1.0
H H6 4 0.2473 0.2500 0.8200 1.0
Au Au7 4 0.0982 0.2500 0.3140 1.0
C C8 8 0.0350 0.5223 0.0675 1.0
C C9 8 0.1270 0.0695 0.9633 1.0
C C10 8 0.1630 0.0474 0.0316 1.0
Br Br11 8 0.0856 0.0373 0.3148 1.0
Br Br12 4 0.0761 0.2500 0.6375 1.0
Br Br13 4 0.0908 0.2500 0.1867 1.0
Br Br14 4 0.1163 0.2500 0.4398 1.0
N N15 8 0.0786 0.5474 0.1410 1.0
O O16 4 0.1260 0.2500 0.8071 1.0
]
|
[0.302,0.415,0.294,0.468,0.308,0.531,0.594,0.558,0.477,0.289,0.372,0.52,0.391,0.544,0.577,0.69,0.944,0.593,0.602,0.53,1.0,0.831,0.626,0.526,0.516,0.462,0.441,0.39,0.323,0.32,0.315,0.284,0.273,0.259,0.254,0.222,0.218,0.205,0.203,0.201]
|
COD
|
2022757
|
C14H16I2PtS2
|
data_[H32Pt2C28S4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5796]
_cell_length_b [9.5104]
_cell_length_c [9.7960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16PtC14(SI)2]
_chemical_formula_sum '[H32 Pt2 C28 S4 I4]'
_cell_volume [850.4844]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0125 0.2161 0.5490 1.0
H H1 4 0.0235 0.0075 0.3660 1.0
H H2 4 0.1234 0.5921 0.4136 1.0
H H3 4 0.1939 0.0376 0.2404 1.0
H H4 4 0.3312 0.6546 0.7016 1.0
H H5 4 0.3531 0.6314 0.0625 1.0
H H6 4 0.4820 0.5216 0.1311 1.0
H H7 4 0.4921 0.6787 0.1920 1.0
Pt Pt8 2 0.5000 0.0000 0.0000 1.0
C C9 4 0.0574 0.7037 0.9009 1.0
C C10 4 0.0784 0.5705 0.8499 1.0
C C11 4 0.1377 0.6824 0.3787 1.0
C C12 4 0.1801 0.5527 0.7756 1.0
C C13 4 0.2405 0.7011 0.3043 1.0
C C14 4 0.2618 0.6669 0.7524 1.0
C C15 4 0.4257 0.6006 0.1514 1.0
S S16 4 0.3334 0.5460 0.2777 1.0
I I17 4 0.3255 0.2067 0.0146 1.0
]
|
[0.442,0.103,0.473,0.428,0.473,0.43,0.407,0.6,0.7,0.625,0.382,0.799,0.646,0.285,0.235,0.531,0.301,0.807,0.576,0.211,1.0,0.936,0.928,0.903,0.867,0.844,0.819,0.749,0.688,0.685,0.681,0.676,0.625,0.618,0.616,0.591,0.582,0.572,0.553,0.548]
|
COD
|
2104392
|
BBe2F2O3Rb
|
data_[Rb3Be6B3O9F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [4.4387]
_cell_length_b [4.4387]
_cell_length_c [19.8200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [RbBe2BO3F2]
_chemical_formula_sum '[Rb3 Be6 B3 O9 F6]'
_cell_volume [338.1784]
_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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1.0
Be Be1 6 0.0000 0.0000 0.1951 1.0
B B2 3 0.0000 0.0000 0.5000 1.0
O O3 9 0.0000 0.3080 0.5000 1.0
F F4 6 0.0000 0.0000 0.2723 1.0
]
|
[0.714,0.276,0.839,0.986,0.843,0.439,0.754,0.477,0.528,0.843,0.566,0.907,0.588,0.788,0.36,0.79,0.477,0.714,0.913,0.945,1.0,0.918,0.796,0.772,0.742,0.66,0.599,0.385,0.352,0.267,0.249,0.212,0.195,0.191,0.17,0.162,0.092,0.092,0.08,0.079]
|
COD
|
2242323
|
C7H2I3N
|
data_[H8C28I12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.0593]
_cell_length_b [10.5346]
_cell_length_c [13.0658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [H2C7I3N]
_chemical_formula_sum '[H8 C28 I12 N4]'
_cell_volume [971.6631]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.0565 0.1100 1.0
C C1 8 0.0000 0.1343 0.1467 1.0
C C2 8 0.0000 0.1346 0.2530 1.0
C C3 4 0.0000 0.2500 0.0946 1.0
C C4 4 0.0000 0.2500 0.3069 1.0
C C5 4 0.0000 0.2500 0.4170 1.0
I I6 8 0.0000 0.0360 0.6651 1.0
I I7 4 0.0000 0.2500 0.9343 1.0
N N8 4 0.0000 0.2500 0.5051 1.0
]
|
[0.661,0.749,0.351,0.49,0.679,0.501,0.348,0.651,0.226,0.516,0.303,0.607,0.83,0.658,0.781,0.648,0.572,0.893,0.581,0.463,1.0,0.608,0.586,0.563,0.518,0.477,0.473,0.431,0.401,0.398,0.391,0.387,0.373,0.36,0.343,0.334,0.327,0.326,0.31,0.308]
|
COD
|
2228080
|
Ba2O7P2
|
data_[Ba8P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2875]
_cell_length_b [5.6139]
_cell_length_c [13.8064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2P2O7]
_chemical_formula_sum '[Ba8 P8 O28]'
_cell_volume [719.8532]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1381 0.2500 0.4171 1.0
Ba Ba1 4 0.1597 0.2500 0.7449 1.0
P P2 4 0.0460 0.2500 0.1843 1.0
P P3 4 0.2193 0.7500 0.5422 1.0
O O4 8 0.0950 0.0264 0.2371 1.0
O O5 8 0.1446 0.5271 0.5802 1.0
O O6 4 0.1143 0.7500 0.8324 1.0
O O7 4 0.1164 0.2500 0.0774 1.0
O O8 4 0.2262 0.7500 0.4324 1.0
]
|
[0.435,0.239,0.471,0.37,0.74,0.581,0.813,0.388,0.68,0.483,0.889,0.417,0.787,0.666,0.625,0.776,0.934,0.757,0.488,0.59,1.0,0.929,0.799,0.686,0.582,0.55,0.515,0.51,0.464,0.435,0.434,0.424,0.408,0.371,0.359,0.349,0.347,0.323,0.308,0.29]
|
COD
|
2242324
|
C7H2I3N
|
data_[H8C28I12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.0552]
_cell_length_b [10.4947]
_cell_length_c [13.1557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [H2C7I3N]
_chemical_formula_sum '[H8 C28 I12 N4]'
_cell_volume [974.0771]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.0561 0.1113 1.0
C C1 8 0.0000 0.1339 0.2539 1.0
C C2 8 0.0000 0.1341 0.1479 1.0
C C3 4 0.0000 0.2500 0.0964 1.0
C C4 4 0.0000 0.2500 0.3068 1.0
C C5 4 0.0000 0.2500 0.5007 1.0
I I6 8 0.0000 0.0378 0.6653 1.0
I I7 4 0.0000 0.2500 0.9372 1.0
N N8 4 0.0000 0.2500 0.4122 1.0
]
|
[0.66,0.351,0.746,0.49,0.677,0.346,0.647,0.517,0.502,0.301,0.606,0.225,0.653,0.646,0.887,0.827,0.782,0.579,0.463,0.572,1.0,0.66,0.573,0.515,0.504,0.488,0.46,0.428,0.427,0.375,0.373,0.372,0.368,0.344,0.329,0.328,0.327,0.324,0.32,0.319]
|
COD
|
2013346
|
C14H18BaO8S2
|
data_[Ba4H40C56S8O32]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5630]
_cell_length_b [29.8850]
_cell_length_c [8.2254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaH10C14(SO4)2]
_chemical_formula_sum '[Ba4 H40 C56 S8 O32]'
_cell_volume [1859.1070]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0180 0.2500 0.3789 1.0
H H1 8 0.0172 0.0524 0.2773 1.0
H H2 8 0.1020 0.1365 0.8290 1.0
H H3 8 0.1099 0.5186 0.0995 1.0
H H4 8 0.1195 0.1258 0.2800 1.0
H H5 8 0.1539 0.5008 0.4361 1.0
C C6 8 0.1016 0.5846 0.0396 1.0
C C7 8 0.1127 0.0603 0.3426 1.0
C C8 8 0.1234 0.6646 0.9373 1.0
C C9 8 0.1642 0.5403 0.0356 1.0
C C10 8 0.1744 0.1044 0.3448 1.0
C C11 8 0.1844 0.6167 0.9418 1.0
C C12 8 0.1941 0.0286 0.4376 1.0
S S13 8 0.0799 0.0968 0.8340 1.0
O O14 8 0.0029 0.6755 0.0361 1.0
O O15 8 0.0924 0.6799 0.4195 1.0
O O16 8 0.1906 0.6912 0.8352 1.0
O O17 4 0.1572 0.2500 0.0642 1.0
O O18 4 0.2176 0.2500 0.6680 1.0
]
|
[0.927,0.64,0.76,0.963,0.549,0.509,0.42,0.132,0.918,0.453,0.189,0.357,0.774,0.261,0.146,0.364,0.683,0.682,0.747,0.592,1.0,0.988,0.835,0.737,0.737,0.692,0.658,0.595,0.595,0.574,0.554,0.535,0.51,0.497,0.49,0.442,0.427,0.423,0.42,0.413]
|
COD
|
2108915
|
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 [5.0956]
_cell_length_b [10.1775]
_cell_length_c [13.7920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C4N5O3]
_chemical_formula_sum '[H28 C16 N20 O12]'
_cell_volume [706.1979]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0421 0.1704 0.4987 1.0
H H1 4 0.1876 0.0629 0.0544 1.0
H H2 4 0.2074 0.0782 0.7902 1.0
H H3 4 0.2281 0.5671 0.3019 1.0
H H4 4 0.3459 0.5497 0.0911 1.0
H H5 4 0.3464 0.2172 0.3269 1.0
H H6 4 0.3977 0.1543 0.1020 1.0
C C7 4 0.1057 0.7099 0.0380 1.0
C C8 4 0.3233 0.6404 0.0885 1.0
C C9 4 0.4769 0.5237 0.6296 1.0
C C10 4 0.4927 0.7319 0.1323 1.0
N N11 4 0.1360 0.6620 0.5488 1.0
N N12 4 0.2456 0.6475 0.8253 1.0
N N13 4 0.2936 0.0101 0.8145 1.0
N N14 4 0.3385 0.0757 0.0910 1.0
N N15 4 0.3802 0.6486 0.6049 1.0
O O16 4 0.0865 0.7376 0.7934 1.0
O O17 4 0.1665 0.5336 0.8238 1.0
O O18 4 0.4857 0.6735 0.8558 1.0
]
|
[0.219,0.207,0.354,0.446,0.366,0.196,0.444,0.24,0.455,0.419,0.566,0.427,0.635,0.6,0.647,0.536,0.435,0.527,0.442,0.301,1.0,0.384,0.374,0.335,0.331,0.289,0.28,0.261,0.244,0.221,0.22,0.199,0.186,0.155,0.143,0.132,0.129,0.121,0.121,0.12]
|
COD
|
2224186
|
C7H5NO4
|
data_[H20C28N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2580]
_cell_length_b [8.3960]
_cell_length_c [13.2048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7NO4]
_chemical_formula_sum '[H20 C28 N4 O16]'
_cell_volume [710.3243]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2186 0.6485 0.3456 1.0
H H1 4 0.2539 0.2309 0.0385 1.0
H H2 4 0.2546 0.5828 0.9208 1.0
H H3 4 0.2900 0.0659 0.1863 1.0
H H4 4 0.2920 0.6640 0.1620 1.0
C C5 4 0.2299 0.0545 0.9280 1.0
C C6 4 0.2331 0.6067 0.4142 1.0
C C7 4 0.2533 0.1209 0.0301 1.0
C C8 4 0.2581 0.7073 0.5030 1.0
C C9 4 0.2667 0.6216 0.9896 1.0
C C10 4 0.2754 0.0228 0.1180 1.0
C C11 4 0.2757 0.6417 0.6046 1.0
N N12 4 0.2053 0.1591 0.8344 1.0
O O13 4 0.1781 0.1006 0.7441 1.0
O O14 4 0.2158 0.1978 0.3500 1.0
O O15 4 0.2893 0.5264 0.0641 1.0
O O16 4 0.2940 0.7346 0.6921 1.0
]
|
[0.273,0.573,0.298,0.206,0.303,0.639,0.522,0.499,0.576,0.361,0.331,0.357,0.144,0.398,0.169,0.204,0.613,0.509,0.348,0.29,1.0,0.51,0.438,0.381,0.359,0.338,0.262,0.248,0.228,0.227,0.216,0.202,0.163,0.152,0.152,0.137,0.121,0.116,0.107,0.106]
|
COD
|
2218458
|
C5H5NO2
|
data_[H20C20N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.3393]
_cell_length_b [8.6454]
_cell_length_c [11.2652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H5C5NO2]
_chemical_formula_sum '[H20 C20 N4 O8]'
_cell_volume [520.0060]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0230 0.5720 0.2370 1.0
H H1 4 0.0650 0.6630 0.5000 1.0
H H2 4 0.1610 0.7370 0.9032 1.0
H H3 4 0.1670 0.8020 0.2890 1.0
H H4 4 0.2120 0.9790 0.0225 1.0
C C5 4 0.0428 0.8259 0.9037 1.0
C C6 4 0.0714 0.9558 0.9692 1.0
C C7 4 0.1652 0.3175 0.6744 1.0
C C8 4 0.1712 0.5604 0.1835 1.0
C C9 4 0.2058 0.4259 0.1143 1.0
N N10 4 0.0938 0.5748 0.5387 1.0
O O11 4 0.0630 0.3083 0.1170 1.0
O O12 4 0.1920 0.1857 0.7351 1.0
]
|
[0.343,0.255,0.28,0.234,0.414,0.288,0.515,0.217,0.484,0.502,0.465,0.388,0.54,0.627,0.574,0.308,0.432,0.43,0.398,0.46,1.0,0.922,0.634,0.534,0.512,0.431,0.358,0.357,0.345,0.307,0.292,0.272,0.238,0.234,0.229,0.215,0.208,0.199,0.195,0.187]
|
COD
|
2205409
|
C14H13I3N2O4
|
data_[H26C28I6N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.9984]
_cell_length_b [6.3486]
_cell_length_c [15.7143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H13C14I3(NO2)2]
_chemical_formula_sum '[H26 C28 I6 N4 O8]'
_cell_volume [911.3417]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.2038 0.2563 0.1747 1.0
H H1 4 0.2293 0.4066 0.3414 1.0
H H2 4 0.2403 0.2811 0.5124 1.0
H H3 4 0.3426 0.0612 0.6572 1.0
H H4 4 0.3723 0.4492 0.9043 1.0
H H5 4 0.3820 0.1928 0.8096 1.0
H H6 4 0.4930 0.0820 0.0070 0.5
C C7 4 0.2123 0.4643 0.0800 1.0
C C8 4 0.2337 0.3943 0.1707 1.0
C C9 4 0.2539 0.3313 0.5741 1.0
C C10 4 0.3158 0.2019 0.6602 1.0
C C11 4 0.3244 0.4397 0.3513 1.0
C C12 4 0.3381 0.2795 0.7504 1.0
C C13 4 0.4215 0.2401 0.3901 1.0
I I14 4 0.1228 0.2564 0.9539 1.0
I I15 2 0.0000 0.0811 0.2500 1.0
N N16 4 0.2973 0.4780 0.7540 1.0
O O17 4 0.4473 0.1794 0.4763 1.0
O O18 4 0.4607 0.1579 0.3388 1.0
]
|
[0.481,0.409,0.245,0.413,0.413,0.531,0.44,0.565,0.256,0.916,0.666,0.947,0.353,0.522,0.435,0.821,0.316,0.407,0.475,0.769,1.0,0.507,0.481,0.314,0.298,0.284,0.259,0.257,0.249,0.225,0.221,0.22,0.219,0.214,0.213,0.207,0.202,0.196,0.189,0.189]
|
COD
|
4103518
|
C7H5FN3S4
|
data_[H20C28S16N12F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3225]
_cell_length_b [11.0910]
_cell_length_c [17.1492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7S4N3F]
_chemical_formula_sum '[H20 C28 S16 N12 F4]'
_cell_volume [977.4182]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0273 0.6516 0.4440 1.0
H H1 4 0.0281 0.0724 0.5553 1.0
H H2 4 0.1258 0.1662 0.6413 1.0
H H3 4 0.2855 0.7438 0.9521 1.0
H H4 4 0.2865 0.1772 0.5635 1.0
C C5 4 0.0129 0.1711 0.9114 1.0
C C6 4 0.0365 0.6700 0.6754 1.0
C C7 4 0.0973 0.7413 0.4647 1.0
C C8 4 0.0981 0.1624 0.5759 1.0
C C9 4 0.2347 0.7402 0.7216 1.0
C C10 4 0.3396 0.6859 0.0997 1.0
C C11 4 0.3870 0.6878 0.1864 1.0
S S12 4 0.1565 0.0801 0.7796 1.0
S S13 4 0.2905 0.0356 0.3738 1.0
S S14 4 0.3602 0.0955 0.2599 1.0
S S15 4 0.4170 0.0143 0.9334 1.0
N N16 4 0.1449 0.7409 0.5535 1.0
N N17 4 0.2012 0.1074 0.9564 1.0
N N18 4 0.4770 0.6174 0.0649 1.0
F F19 4 0.2798 0.7390 0.8026 1.0
]
|
[0.327,0.28,0.599,0.262,0.36,0.393,0.435,0.266,0.334,0.603,0.148,0.45,0.345,0.373,0.388,0.582,0.226,0.257,0.607,0.293,1.0,0.685,0.423,0.41,0.336,0.312,0.284,0.283,0.267,0.247,0.242,0.239,0.233,0.223,0.22,0.199,0.189,0.184,0.164,0.148]
|
COD
|
2234724
|
C5H7Br3N2
|
data_[H28C20Br12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5938]
_cell_length_b [11.2522]
_cell_length_c [14.4864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C5Br3N2]
_chemical_formula_sum '[H28 C20 Br12 N8]'
_cell_volume [882.4841]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0121 0.2294 0.2353 1.0
H H1 4 0.0403 0.6242 0.5390 1.0
H H2 4 0.0863 0.0532 0.8931 1.0
H H3 4 0.0896 0.6287 0.2103 1.0
H H4 4 0.1062 0.6531 0.6483 1.0
H H5 4 0.1255 0.1014 0.2413 1.0
H H6 4 0.4987 0.5734 0.1251 1.0
C C7 4 0.0235 0.1294 0.9055 1.0
C C8 4 0.0555 0.1603 0.2747 1.0
C C9 4 0.2374 0.1931 0.3635 1.0
C C10 4 0.4291 0.2178 0.9981 1.0
C C11 4 0.4301 0.6904 0.0154 1.0
Br Br12 4 0.1269 0.6375 0.9415 1.0
Br Br13 4 0.4124 0.0808 0.7213 1.0
Br Br14 4 0.4778 0.1097 0.0978 1.0
N N15 4 0.2217 0.2167 0.9219 1.0
N N16 4 0.4480 0.1359 0.4002 1.0
]
|
[0.312,0.353,0.525,0.345,0.428,0.796,0.555,0.359,0.36,0.645,0.701,0.653,0.299,0.698,0.449,0.569,0.564,0.917,0.583,0.725,1.0,0.491,0.368,0.319,0.297,0.256,0.239,0.227,0.225,0.207,0.191,0.183,0.181,0.18,0.173,0.173,0.162,0.162,0.157,0.152]
|
COD
|
2005077
|
C18H18N6
|
data_[H36C36N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3960]
_cell_length_b [7.9350]
_cell_length_c [18.7516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C3N]
_chemical_formula_sum '[H36 C36 N12]'
_cell_volume [782.3838]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0260 0.7000 0.7030 1.0
H H1 4 0.0720 0.2170 0.1810 1.0
H H2 4 0.0820 0.0850 0.4560 1.0
H H3 4 0.2110 0.0030 0.9020 1.0
H H4 4 0.2370 0.1970 0.4000 1.0
H H5 4 0.3280 0.5230 0.1690 1.0
H H6 4 0.3470 0.5470 0.6520 1.0
H H7 4 0.4180 0.5200 0.3100 1.0
H H8 4 0.4570 0.0370 0.5630 1.0
C C9 4 0.0523 0.1505 0.9654 1.0
C C10 4 0.0797 0.6572 0.4732 1.0
C C11 4 0.0857 0.7237 0.8203 1.0
C C12 4 0.1234 0.0005 0.9410 1.0
C C13 4 0.1615 0.6813 0.7567 1.0
C C14 4 0.2277 0.6736 0.8879 1.0
C C15 4 0.3818 0.5871 0.7590 1.0
C C16 4 0.4477 0.5810 0.8904 1.0
C C17 4 0.4795 0.0390 0.6731 1.0
N N18 4 0.0957 0.1995 0.4357 1.0
N N19 4 0.1390 0.6943 0.9532 1.0
N N20 4 0.4613 0.5497 0.6944 1.0
]
|
[0.313,0.318,0.516,0.255,0.563,0.369,0.544,0.221,0.225,0.379,0.317,0.418,0.536,0.338,0.543,0.432,0.482,0.804,0.164,0.187,1.0,0.885,0.55,0.539,0.42,0.32,0.309,0.274,0.274,0.26,0.234,0.21,0.195,0.186,0.178,0.174,0.154,0.15,0.149,0.147]
|
COD
|
2205242
|
C12H30Cl2N12O8Zn
|
data_[Zn2H60C24N24Cl4O16]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [9.4496]
_cell_length_b [9.4496]
_cell_length_c [15.3237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [ZnH30C12N12(ClO4)2]
_chemical_formula_sum '[Zn2 H60 C24 N24 Cl4 O16]'
_cell_volume [1185.0076]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.2500 1.0
H H1 12 0.0075 0.4916 0.6794 1.0
H H2 12 0.0114 0.1944 0.5801 1.0
H H3 12 0.0573 0.4553 0.4038 1.0
H H4 12 0.1588 0.3403 0.9303 1.0
H H5 12 0.1818 0.5627 0.3282 1.0
C C6 12 0.0379 0.3231 0.2946 1.0
C C7 12 0.0701 0.4754 0.3408 1.0
N N8 12 0.0698 0.2168 0.3265 1.0
N N9 12 0.1062 0.2321 0.9114 1.0
Cl Cl10 4 0.3333 0.6667 0.0746 1.0
O O11 12 0.2399 0.5007 0.5437 1.0
O O12 4 0.3333 0.6667 0.1683 1.0
]
|
[0.274,0.388,0.651,0.176,0.209,0.461,0.561,0.285,0.527,0.409,0.721,0.586,0.415,0.79,0.706,0.717,0.542,0.415,0.423,0.568,1.0,0.752,0.436,0.415,0.294,0.292,0.29,0.287,0.248,0.22,0.22,0.191,0.177,0.167,0.161,0.161,0.15,0.145,0.14,0.126]
|
COD
|
2211740
|
LiO12P4Tb
|
data_[Li4Tb4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.3337]
_cell_length_b [7.0500]
_cell_length_c [9.6290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiTb(PO3)4]
_chemical_formula_sum '[Li4 Tb4 P16 O48]'
_cell_volume [896.6642]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2950 0.2500 1.0
Tb Tb1 4 0.0000 0.2025 0.7500 1.0
P P2 8 0.1379 0.4470 0.1608 1.0
P P3 8 0.1472 0.8480 0.0969 1.0
O O4 8 0.0653 0.4973 0.2026 1.0
O O5 8 0.0719 0.0871 0.4170 1.0
O O6 8 0.1137 0.2833 0.0449 1.0
O O7 8 0.1286 0.1149 0.7286 1.0
O O8 8 0.1578 0.3762 0.5816 1.0
O O9 8 0.2445 0.4199 0.3426 1.0
]
|
[0.254,0.349,0.578,0.53,0.791,0.487,0.737,0.956,0.981,0.3,0.373,0.432,0.482,0.556,0.782,0.503,0.779,0.456,0.947,0.597,1.0,0.93,0.684,0.676,0.558,0.525,0.478,0.461,0.433,0.413,0.403,0.372,0.361,0.329,0.322,0.317,0.316,0.29,0.29,0.285]
|
COD
|
1560821
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7230]
_cell_length_b [8.8820]
_cell_length_c [12.9120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1000.3527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2224 0.6910 0.0016 1.0
P P1 4 0.0102 0.0067 0.7026 1.0
P P2 4 0.1853 0.2447 0.5000 1.0
P P3 4 0.2525 0.0468 0.1653 1.0
P P4 4 0.2761 0.0519 0.8359 1.0
P P5 4 0.4919 0.5035 0.8280 1.0
O O6 4 0.0312 0.1855 0.9934 1.0
O O7 4 0.0851 0.6198 0.8523 1.0
O O8 4 0.0869 0.0693 0.2065 1.0
O O9 4 0.0883 0.6168 0.1498 1.0
O O10 4 0.1328 0.1012 0.7706 1.0
O O11 4 0.2085 0.0805 0.4990 1.0
O O12 4 0.2675 0.5963 0.3839 1.0
O O13 4 0.2761 0.1928 0.1009 1.0
O O14 4 0.2798 0.5940 0.6097 1.0
O O15 4 0.2960 0.1866 0.9125 1.0
O O16 4 0.3606 0.0795 0.2597 1.0
O O17 4 0.4147 0.0831 0.7643 1.0
O O18 4 0.4166 0.6153 0.1223 1.0
O O19 4 0.4221 0.6248 0.8882 1.0
]
|
[0.341,0.344,0.272,0.572,0.668,0.569,0.525,0.524,0.672,0.226,0.46,0.476,0.667,0.634,0.473,0.915,0.914,0.706,0.48,0.674,1.0,0.93,0.881,0.815,0.805,0.805,0.792,0.741,0.722,0.695,0.694,0.683,0.654,0.604,0.6,0.575,0.552,0.548,0.54,0.53]
|
COD
|
2215896
|
C8H24Cl2N2O
|
data_[H96C32N8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.7190]
_cell_length_b [5.0827]
_cell_length_c [10.8593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H24C8N2Cl2O]
_chemical_formula_sum '[H96 C32 N8 Cl8 O4]'
_cell_volume [1326.1553]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0186 0.3160 0.8080 1.0
H H1 8 0.0470 0.0960 0.1794 1.0
H H2 8 0.0570 0.2795 0.0846 1.0
H H3 8 0.0672 0.0002 0.0724 1.0
H H4 8 0.1214 0.1555 0.8094 1.0
H H5 8 0.1280 0.3093 0.2606 1.0
H H6 8 0.1498 0.2160 0.1433 1.0
H H7 8 0.1574 0.2076 0.7108 1.0
H H8 8 0.1938 0.0977 0.4322 1.0
H H9 8 0.1966 0.3647 0.9740 1.0
H H10 8 0.2298 0.0474 0.3335 1.0
H H11 8 0.2382 0.3946 0.8860 1.0
C C12 8 0.1266 0.1672 0.2003 1.0
C C13 8 0.1494 0.0803 0.7706 1.0
C C14 8 0.2019 0.0293 0.8724 1.0
C C15 8 0.2258 0.2764 0.9441 1.0
N N16 8 0.0687 0.1322 0.1269 1.0
Cl Cl17 8 0.0660 0.3624 0.4466 1.0
O O18 4 0.0000 0.2120 0.7500 1.0
]
|
[0.629,0.314,0.613,0.582,0.857,0.829,0.922,0.437,0.437,0.314,0.657,0.629,0.259,0.851,0.915,0.485,0.499,0.696,0.609,0.582,1.0,0.77,0.609,0.529,0.492,0.477,0.439,0.402,0.367,0.354,0.346,0.345,0.333,0.326,0.32,0.277,0.256,0.242,0.235,0.224]
|
COD
|
2104032
|
NaO6Si2Ti
|
data_[Na4Ti4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7030]
_cell_length_b [8.8774]
_cell_length_c [5.3038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaTi(SiO3)2]
_chemical_formula_sum '[Na4 Ti4 Si8 O24]'
_cell_volume [437.2414]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3016 0.2500 1.0
Ti Ti1 4 0.0000 0.0979 0.7500 1.0
Si Si2 8 0.2080 0.4108 0.7591 1.0
O O3 8 0.1169 0.0793 0.1457 1.0
O O4 8 0.1391 0.2470 0.6961 1.0
O O5 8 0.1479 0.4919 0.9847 1.0
]
|
[0.638,0.948,0.758,0.446,0.83,0.917,0.802,0.342,0.977,0.588,0.451,0.578,0.707,0.865,0.789,0.947,0.652,0.977,0.878,0.309,1.0,0.931,0.87,0.859,0.743,0.609,0.599,0.575,0.52,0.458,0.43,0.415,0.414,0.413,0.356,0.355,0.352,0.318,0.277,0.26]
|
COD
|
2215221
|
B2MgO6Sr2
|
data_[Sr4Mg2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0460]
_cell_length_b [5.1579]
_cell_length_c [6.1030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2Mg(BO3)2]
_chemical_formula_sum '[Sr4 Mg2 B4 O12]'
_cell_volume [249.7941]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2105 0.5000 0.1830 1.0
Mg Mg1 2 0.0000 0.5000 0.5000 1.0
B B2 4 0.0650 0.0000 0.2620 1.0
O O3 8 0.0227 0.2346 0.7681 1.0
O O4 4 0.2305 0.0000 0.3340 1.0
]
|
[0.686,0.372,0.979,0.491,0.909,0.508,0.618,0.568,0.801,0.549,0.968,0.33,0.538,0.984,0.893,0.814,0.696,0.517,0.968,0.997,1.0,0.869,0.787,0.614,0.513,0.506,0.501,0.401,0.356,0.341,0.31,0.296,0.282,0.263,0.257,0.241,0.231,0.221,0.21,0.182]
|
COD
|
2019403
|
C12H14N2O8S2
|
data_[H28C24S4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2189]
_cell_length_b [9.6676]
_cell_length_c [9.8361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C6SNO4]
_chemical_formula_sum '[H28 C24 S4 N4 O16]'
_cell_volume [773.2447]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0544 0.7026 0.5098 1.0
H H1 4 0.0595 0.0239 0.7777 1.0
H H2 4 0.0757 0.1677 0.3326 1.0
H H3 4 0.3185 0.7328 0.9697 1.0
H H4 4 0.3226 0.0841 0.7318 1.0
H H5 4 0.4286 0.1153 0.4256 1.0
H H6 4 0.4467 0.5313 0.8603 1.0
C C7 4 0.0319 0.6423 0.1489 1.0
C C8 4 0.1086 0.7190 0.0562 1.0
C C9 4 0.1115 0.5296 0.2139 1.0
C C10 4 0.2636 0.6804 0.0324 1.0
C C11 4 0.2663 0.0059 0.6868 1.0
C C12 4 0.4947 0.0331 0.4288 1.0
S S13 4 0.3372 0.1188 0.0765 1.0
N N14 4 0.3381 0.5697 0.0968 1.0
O O15 4 0.2179 0.0536 0.1489 1.0
O O16 4 0.2733 0.1821 0.9475 1.0
O O17 4 0.4332 0.5231 0.5380 1.0
O O18 4 0.4602 0.2012 0.1591 1.0
]
|
[0.325,0.251,0.265,0.228,0.202,0.556,0.369,0.562,0.399,0.494,0.264,0.513,0.547,0.962,0.711,0.429,0.468,0.294,0.623,0.22,1.0,0.924,0.74,0.523,0.496,0.432,0.372,0.352,0.346,0.332,0.296,0.292,0.262,0.255,0.242,0.231,0.22,0.215,0.212,0.209]
|
COD
|
2214466
|
C10H16O10S2
|
data_[H32C20S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4131]
_cell_length_b [9.0543]
_cell_length_c [7.1957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C5SO5]
_chemical_formula_sum '[H32 C20 S4 O20]'
_cell_volume [731.4604]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0625 0.1281 0.5174 1.0
H H1 4 0.1317 0.6666 0.1442 1.0
H H2 4 0.1790 0.1779 0.1358 1.0
H H3 4 0.3310 0.0420 0.6680 1.0
H H4 4 0.3350 0.0390 0.8690 1.0
H H5 4 0.4170 0.1960 0.7840 1.0
H H6 4 0.4370 0.1350 0.2750 1.0
H H7 4 0.4630 0.7200 0.2350 1.0
C C8 4 0.0325 0.2237 0.5012 1.0
C C9 4 0.0593 0.0130 0.0490 1.0
C C10 4 0.0847 0.7467 0.0963 1.0
C C11 4 0.1020 0.1605 0.0716 1.0
C C12 4 0.1292 0.6128 0.6203 1.0
S S13 4 0.2747 0.5916 0.7548 1.0
O O14 4 0.2614 0.5074 0.9206 1.0
O O15 4 0.3216 0.7394 0.7967 1.0
O O16 4 0.3456 0.0755 0.7735 1.0
O O17 4 0.3459 0.5100 0.6374 1.0
O O18 4 0.4735 0.2096 0.3110 1.0
]
|
[0.733,0.243,0.491,0.356,0.451,0.355,0.609,0.38,0.506,0.235,0.175,0.624,0.795,0.433,0.519,0.442,0.444,0.503,0.76,0.565,1.0,0.927,0.719,0.687,0.47,0.451,0.45,0.434,0.43,0.406,0.37,0.364,0.287,0.26,0.242,0.215,0.212,0.196,0.19,0.19]
|
COD
|
2225869
|
C12H12CdI2N2
|
data_[Cd4H48C48I8N8]
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
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.0860]
_cell_length_b [10.0570]
_cell_length_c [7.8451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH12C12(IN)2]
_chemical_formula_sum '[Cd4 H48 C48 I8 N8]'
_cell_volume [1474.0279]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0793 0.2500 1.0
H H1 8 0.0479 0.4119 0.8469 1.0
H H2 8 0.1385 0.1825 0.5348 1.0
H H3 8 0.1522 0.4233 0.0527 1.0
H H4 8 0.2208 0.4020 0.8083 1.0
H H5 8 0.2350 0.0938 0.3395 1.0
H H6 8 0.2381 0.2698 0.7193 1.0
C C7 8 0.0334 0.3885 0.3167 1.0
C C8 8 0.0673 0.4941 0.8849 1.0
C C9 8 0.1209 0.2656 0.4953 1.0
C C10 8 0.1294 0.4988 0.5080 1.0
C C11 8 0.1587 0.3765 0.5671 1.0
C C12 8 0.2268 0.3623 0.7009 1.0
I I13 8 0.0927 0.1070 0.9605 1.0
N N14 8 0.0611 0.2698 0.3736 1.0
]
|
[0.949,0.551,0.539,0.257,0.699,0.438,0.645,0.678,0.71,0.751,0.858,0.778,0.382,0.428,0.615,0.298,0.178,0.957,0.836,0.614,1.0,0.905,0.895,0.825,0.76,0.756,0.742,0.733,0.725,0.669,0.667,0.666,0.653,0.649,0.6,0.59,0.583,0.576,0.571,0.56]
|
COD
|
2013527
|
C6H4HoKN6O2Ru
|
data_[K4Ho4H32Ru4C24N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.4019]
_cell_length_b [12.7620]
_cell_length_c [14.2535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KHoH8RuC6(N3O2)2]
_chemical_formula_sum '[K4 Ho4 H32 Ru4 C24 N24 O16]'
_cell_volume [1346.4291]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4656 0.2500 1.0
Ho Ho1 4 0.0000 0.1699 0.2500 1.0
H H2 16 0.1788 0.2120 0.7038 1.0
H H3 8 0.0000 0.1069 0.5853 1.0
H H4 8 0.0000 0.2026 0.5558 1.0
Ru Ru5 4 0.0000 0.5000 0.0000 1.0
C C6 16 0.1949 0.4489 0.5894 1.0
C C7 8 0.0000 0.3580 0.0647 1.0
N N8 16 0.2000 0.0779 0.1450 1.0
N N9 8 0.0000 0.2812 0.1079 1.0
O O10 8 0.0000 0.1679 0.6043 1.0
O O11 8 0.2469 0.2115 0.7500 1.0
]
|
[0.639,0.571,0.309,0.569,0.644,0.419,0.678,0.859,0.919,0.839,0.59,0.896,0.708,0.881,0.898,0.277,0.659,0.34,0.912,0.42,1.0,0.834,0.73,0.652,0.615,0.572,0.569,0.512,0.5,0.472,0.421,0.384,0.382,0.364,0.364,0.354,0.35,0.347,0.3,0.271]
|
COD
|
1560869
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7460]
_cell_length_b [8.9210]
_cell_length_c [12.9380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1009.4240]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2773 0.6903 0.4988 1.0
P P1 4 0.0062 0.5027 0.6720 1.0
P P2 4 0.2277 0.0509 0.6645 1.0
P P3 4 0.2449 0.0469 0.3345 1.0
P P4 4 0.3141 0.2449 0.9999 1.0
P P5 4 0.4930 0.0049 0.7976 1.0
O O6 4 0.0789 0.6243 0.6132 1.0
O O7 4 0.0825 0.6151 0.3796 1.0
O O8 4 0.0926 0.0833 0.7399 1.0
O O9 4 0.1320 0.0804 0.2439 1.0
O O10 4 0.2071 0.1856 0.5887 1.0
O O11 4 0.2220 0.1911 0.4010 1.0
O O12 4 0.2226 0.5943 0.8893 1.0
O O13 4 0.2324 0.5956 0.1148 1.0
O O14 4 0.2917 0.0827 -0.0000 1.0
O O15 4 0.3739 0.0970 0.7274 1.0
O O16 4 0.4061 0.0738 0.2904 1.0
O O17 4 0.4132 0.6163 0.3504 1.0
O O18 4 0.4140 0.6176 0.6479 1.0
O O19 4 0.4693 0.1862 0.5048 1.0
]
|
[0.465,0.225,0.343,0.272,0.57,0.458,0.665,0.632,0.91,0.911,0.665,0.672,0.524,0.317,0.219,0.414,0.26,0.973,0.868,0.812,1.0,0.95,0.901,0.892,0.889,0.821,0.613,0.607,0.588,0.558,0.497,0.49,0.477,0.441,0.431,0.426,0.42,0.415,0.414,0.408]
|
COD
|
2021213
|
Na13O36P9Sr2Ta2
|
data_[Na26Sr4Ta4P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.0062]
_cell_length_b [9.0062]
_cell_length_c [23.1525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Na13Sr2Ta2(PO4)9]
_chemical_formula_sum '[Na26 Sr4 Ta4 P18 O72]'
_cell_volume [1626.3413]
_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 12 0.0344 0.3567 0.0471 1.0
Na Na1 6 0.0110 0.6135 0.2500 1.0
Na Na2 4 0.3333 0.6667 0.1731 1.0
Na Na3 4 0.3333 0.6667 0.5091 1.0
Sr Sr4 4 0.3333 0.6667 0.6608 1.0
Ta Ta5 4 0.0000 0.0000 0.1484 1.0
P P6 12 0.0076 0.3476 0.5934 1.0
P P7 6 0.0182 0.7290 0.7500 1.0
O O8 12 0.0155 0.5805 0.1493 1.0
O O9 12 0.0383 0.8449 0.6972 1.0
O O10 12 0.0479 0.8502 0.1012 1.0
O O11 12 0.1084 0.6548 0.0456 1.0
O O12 12 0.1958 0.4403 0.5763 1.0
O O13 6 0.1514 0.4326 0.2500 1.0
O O14 6 0.1709 0.7022 0.7500 1.0
]
|
[0.383,0.339,0.432,0.686,0.927,0.519,0.808,0.598,0.588,0.523,0.659,0.659,0.598,0.278,0.898,0.898,0.633,0.479,0.759,0.759,1.0,0.806,0.702,0.673,0.661,0.65,0.546,0.394,0.373,0.366,0.362,0.33,0.315,0.282,0.277,0.273,0.253,0.237,0.23,0.229]
|
COD
|
2231478
|
C10H12N8O4
|
data_[H48C40N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.4873]
_cell_length_b [3.6611]
_cell_length_c [20.2452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C5(N2O)2]
_chemical_formula_sum '[H48 C40 N32 O16]'
_cell_volume [1330.6811]
_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 0.0260 0.0860 0.1016 1.0
H H1 8 0.0455 0.1330 0.2154 1.0
H H2 8 0.0886 0.1030 0.5757 1.0
H H3 8 0.1219 0.0370 0.7780 1.0
H H4 8 0.1912 0.3600 0.6606 1.0
H H5 8 0.2039 0.3390 0.7463 1.0
C C6 8 0.1121 0.4852 0.3957 1.0
C C7 8 0.1125 0.1003 0.6799 1.0
C C8 8 0.1810 0.3821 0.9472 1.0
C C9 8 0.1959 0.4359 0.0215 1.0
C C10 8 0.2321 0.2034 0.9233 1.0
N N11 8 0.0568 0.3773 0.3546 1.0
N N12 8 0.0705 0.0348 0.6114 1.0
N N13 8 0.0894 0.0023 0.2305 1.0
N N14 8 0.1784 0.2653 0.6977 1.0
O O15 8 0.1521 0.4009 0.5426 1.0
O O16 8 0.2201 0.1548 0.8586 1.0
]
|
[0.94,0.929,0.636,0.685,0.565,0.567,0.285,0.626,0.363,0.319,0.876,0.487,0.211,0.887,0.877,0.333,0.849,0.698,0.317,0.953,1.0,0.664,0.343,0.215,0.194,0.194,0.162,0.161,0.133,0.116,0.095,0.092,0.081,0.078,0.075,0.072,0.071,0.071,0.069,0.067]
|
COD
|
2010920
|
C12H14BrCl3N2Si
|
data_[Si2H28C24Br2N4Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [7.1770]
_cell_length_b [7.9620]
_cell_length_c [13.5570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [SiH14C12BrN2Cl3]
_chemical_formula_sum '[Si2 H28 C24 Br2 N4 Cl6]'
_cell_volume [774.6914]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0000 0.0000 0.0000 1.0
H H1 8 0.1025 0.4223 0.5800 0.5
H H2 8 0.1071 0.4778 0.3774 0.5
H H3 4 0.0000 0.0454 0.2173 1.0
H H4 4 0.0000 0.1174 0.6415 1.0
H H5 4 0.0000 0.3600 0.9514 1.0
H H6 4 0.0000 0.3880 0.5616 0.5
H H7 4 0.0000 0.4333 0.3613 0.5
H H8 4 0.0000 0.4677 0.1857 1.0
C C9 4 0.0000 0.0735 0.7889 1.0
C C10 4 0.0000 0.1699 0.7044 1.0
C C11 4 0.0000 0.3104 0.8877 1.0
C C12 4 0.0000 0.3448 0.7114 1.0
C C13 4 0.0000 0.4138 0.8060 1.0
C C14 4 0.0000 0.4528 0.6209 1.0
Br Br15 8 0.2267 0.1751 0.0746 0.25
N N16 4 0.0000 0.1414 0.8805 1.0
Cl Cl17 8 0.2230 0.1548 0.0615 0.75
]
|
[0.565,0.312,0.251,0.311,0.332,0.375,0.47,0.388,0.376,0.671,0.447,0.123,0.436,0.528,0.789,0.591,0.494,0.872,0.443,0.725,1.0,0.567,0.535,0.523,0.521,0.509,0.471,0.372,0.365,0.344,0.34,0.326,0.308,0.3,0.299,0.273,0.26,0.255,0.247,0.243]
|
COD
|
2208385
|
C7H8O4
|
data_[H64C56O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.5430]
_cell_length_b [6.1790]
_cell_length_c [12.3940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C7O4]
_chemical_formula_sum '[H64 C56 O32]'
_cell_volume [1556.5577]
_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 0.0194 0.1573 0.9631 1.0
H H1 8 0.0592 0.4755 0.6438 1.0
H H2 8 0.0933 0.3841 0.8366 1.0
H H3 8 0.1252 0.0181 0.2777 1.0
H H4 8 0.1347 0.3963 0.6563 1.0
H H5 8 0.1379 0.2978 0.4222 1.0
H H6 8 0.1969 0.1267 0.2810 1.0
H H7 8 0.2198 0.0741 0.0090 1.0
C C8 8 0.0695 0.1410 0.0910 1.0
C C9 8 0.1044 0.4952 0.1804 1.0
C C10 8 0.1075 0.4968 0.2976 1.0
C C11 8 0.1263 0.2615 0.1568 1.0
C C12 8 0.1319 0.3181 0.3455 1.0
C C13 8 0.1489 0.1553 0.2699 1.0
C C14 8 0.1826 0.2614 0.0905 1.0
O O15 8 0.0414 0.0095 0.6260 1.0
O O16 8 0.0531 0.2211 0.9943 1.0
O O17 8 0.1931 0.0665 0.0541 1.0
O O18 8 0.2146 0.4193 0.0745 1.0
]
|
[0.238,0.713,0.497,0.38,0.728,0.698,0.868,0.367,0.619,0.482,0.8,0.771,0.671,0.485,0.563,0.948,0.461,0.754,0.237,0.98,1.0,0.656,0.534,0.523,0.521,0.373,0.331,0.314,0.276,0.225,0.208,0.206,0.201,0.201,0.19,0.172,0.165,0.148,0.142,0.132]
|
COD
|
1560899
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7270]
_cell_length_b [8.9440]
_cell_length_c [12.9890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1013.8471]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2229 0.6900 0.5008 1.0
P P1 4 0.0045 0.0031 0.2021 1.0
P P2 4 0.1850 0.2450 0.9998 1.0
P P3 4 0.2583 0.0478 0.6652 1.0
P P4 4 0.2686 0.0503 0.3355 1.0
P P5 4 0.4966 0.5020 0.3276 1.0
O O6 4 0.0314 0.1880 0.4966 1.0
O O7 4 0.0862 0.6169 0.3521 1.0
O O8 4 0.0879 0.6169 0.6487 1.0
O O9 4 0.0991 0.0794 0.7137 1.0
O O10 4 0.1195 0.0927 0.2756 1.0
O O11 4 0.2097 0.0830 0.0002 1.0
O O12 4 0.2705 0.5952 0.8853 1.0
O O13 4 0.2743 0.5961 0.1119 1.0
O O14 4 0.2815 0.1889 0.5968 1.0
O O15 4 0.2891 0.1875 0.4092 1.0
O O16 4 0.3767 0.0803 0.7527 1.0
O O17 4 0.3990 0.0840 0.2572 1.0
O O18 4 0.4181 0.6211 0.3856 1.0
O O19 4 0.4190 0.6173 0.6196 1.0
]
|
[0.268,0.273,0.342,0.567,0.567,0.463,0.651,0.629,0.26,0.887,0.887,0.379,0.865,0.966,0.808,0.579,0.578,0.857,0.578,0.921,1.0,0.79,0.637,0.57,0.561,0.477,0.334,0.331,0.288,0.282,0.269,0.267,0.263,0.258,0.255,0.249,0.22,0.219,0.214,0.208]
|
COD
|
2013257
|
CuH3O7V2
|
data_[V4Cu2H6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1290]
_cell_length_b [5.3070]
_cell_length_c [10.3590]
_cell_angle_alpha [99.9020]
_cell_angle_beta [101.1390]
_cell_angle_gamma [101.4950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2CuH3O7]
_chemical_formula_sum '[V4 Cu2 H6 O14]'
_cell_volume [264.5321]
_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
[
V V0 2 0.1779 0.0765 0.6689 1.0
V V1 2 0.3593 0.3309 0.2805 1.0
Cu Cu2 1 0.0000 0.5000 0.5000 1.0
Cu Cu3 1 0.5000 0.5000 0.0000 1.0
H H4 2 0.1252 0.7420 0.9350 1.0
H H5 2 0.2927 0.8542 0.4126 1.0
H H6 2 0.3161 0.8945 0.0630 1.0
O O7 2 0.0589 0.2818 0.3413 1.0
O O8 2 0.1342 0.8373 0.4541 1.0
O O9 2 0.1606 0.2201 0.8167 1.0
O O10 2 0.2810 0.3489 0.1168 1.0
O O11 2 0.2872 0.7689 0.9910 1.0
O O12 2 0.4185 0.3835 0.6261 1.0
O O13 2 0.5000 0.0682 0.2915 1.0
]
|
[0.357,0.685,0.685,0.71,0.498,0.688,0.71,0.626,0.619,0.367,0.32,0.489,0.638,0.611,0.299,0.394,0.663,0.482,0.662,0.47,1.0,0.953,0.894,0.872,0.772,0.759,0.72,0.714,0.607,0.564,0.553,0.538,0.535,0.507,0.5,0.495,0.464,0.462,0.446,0.435]
|
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