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
|
2012596
|
C18H16N4O2
|
data_[H16C18N4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4160]
_cell_length_b [7.2900]
_cell_length_c [10.4260]
_cell_angle_alpha [104.3900]
_cell_angle_beta [104.1500]
_cell_angle_gamma [98.4100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C9N2O]
_chemical_formula_sum '[H16 C18 N4 O2]'
_cell_volume [377.1258]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0592 0.4280 0.1705 1.0
H H1 2 0.2026 0.2357 0.0047 1.0
H H2 2 0.2127 0.6266 0.6397 1.0
H H3 2 0.2249 0.1148 0.4890 1.0
H H4 2 0.3026 0.4148 0.9586 1.0
H H5 2 0.3200 0.8665 0.8443 1.0
H H6 2 0.3512 0.5239 0.1929 1.0
H H7 2 0.4316 0.6384 0.4741 1.0
C C8 2 0.0962 0.6816 0.1158 1.0
C C9 2 0.1671 0.3577 0.9920 1.0
C C10 2 0.1757 0.4932 0.1304 1.0
C C11 2 0.2504 0.9603 0.2994 1.0
C C12 2 0.3161 0.1149 0.4242 1.0
C C13 2 0.3481 0.7328 0.6581 1.0
C C14 2 0.3842 0.9614 0.1951 1.0
C C15 2 0.4092 0.8747 0.7794 1.0
C C16 2 0.4843 0.7393 0.5564 1.0
N N17 2 0.0766 0.7937 0.2539 1.0
N N18 2 0.2981 0.8060 0.0879 1.0
O O19 2 0.0836 0.2732 0.6888 1.0
]
|
[0.242,0.212,0.317,0.306,0.356,0.607,0.213,0.189,0.149,0.48,0.312,0.245,0.356,0.321,0.529,0.452,0.23,0.287,0.431,0.462,1.0,0.771,0.723,0.628,0.516,0.472,0.457,0.44,0.417,0.287,0.275,0.237,0.215,0.214,0.2,0.2,0.182,0.179,0.17,0.166]
|
COD
|
2022291
|
Li2PbS4Si
|
data_[Li4Si2Pb2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.4618]
_cell_length_b [6.4618]
_cell_length_c [7.7333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Li2SiPbS4]
_chemical_formula_sum '[Li4 Si2 Pb2 S8]'
_cell_volume [322.9029]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.2500 1.0
Si Si1 2 0.0000 0.0000 0.0000 1.0
Pb Pb2 2 0.0000 0.0000 0.5000 1.0
S S3 8 0.1909 0.1909 0.1569 1.0
]
|
[0.771,0.367,0.417,0.701,0.699,0.701,0.764,0.739,0.739,0.417,0.854,0.853,0.522,0.402,0.84,0.78,0.336,0.84,0.89,0.402,1.0,0.895,0.879,0.782,0.715,0.538,0.535,0.528,0.5,0.47,0.434,0.382,0.367,0.365,0.347,0.297,0.284,0.271,0.26,0.248]
|
COD
|
2011446
|
C12H24B2F8Na5NdO21
|
data_[Na15Nd3B6H72C36O63F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.7508]
_cell_length_b [9.7508]
_cell_length_c [28.1770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Na5NdB2H24C12O21F8]
_chemical_formula_sum '[Na15 Nd3 B6 H72 C36 O63 F24]'
_cell_volume [2320.0956]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 9 0.0000 0.2854 0.5000 1.0
Na Na1 6 0.0000 0.0000 0.1991 1.0
Nd Nd2 3 0.0000 0.0000 0.0000 1.0
B B3 6 0.0000 0.0000 0.5699 1.0
H H4 18 0.0268 0.6126 0.9501 1.0
H H5 18 0.0271 0.8378 0.6815 1.0
H H6 18 0.0364 0.8131 0.8580 1.0
H H7 18 0.1002 0.2005 0.1130 1.0
C C8 18 0.0028 0.4882 0.6002 1.0
C C9 18 0.0421 0.7606 0.6989 1.0
O O10 18 0.0335 0.1957 0.9407 1.0
O O11 18 0.0779 0.8563 0.1425 1.0
O O12 18 0.0832 0.2490 0.7668 1.0
O O13 9 0.0000 0.7402 0.0000 1.0
F F14 18 0.0700 0.9173 0.4470 1.0
F F15 6 0.0000 0.0000 0.6184 1.0
]
|
[0.693,0.958,0.413,0.945,0.475,0.21,0.999,0.312,0.942,0.136,0.627,0.913,0.914,0.969,0.515,0.608,0.716,0.228,0.464,0.696,1.0,0.838,0.377,0.304,0.302,0.288,0.253,0.246,0.242,0.239,0.236,0.234,0.231,0.227,0.223,0.207,0.204,0.2,0.197,0.192]
|
COD
|
2022876
|
CsI4
|
data_[Cs4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9970]
_cell_length_b [8.8025]
_cell_length_c [10.9003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsI4]
_chemical_formula_sum '[Cs4 I16]'
_cell_volume [867.3490]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2221 0.1235 0.3061 1.0
I I1 4 0.0512 0.6449 0.9965 1.0
I I2 4 0.1733 0.5091 0.4518 1.0
I I3 4 0.3833 0.7106 0.3935 1.0
I I4 4 0.4389 0.0954 0.6830 1.0
]
|
[0.289,0.462,0.401,0.381,0.421,0.572,0.616,0.743,0.43,0.385,0.949,0.617,0.684,0.727,0.772,0.65,0.594,0.363,0.755,0.778,1.0,0.875,0.75,0.726,0.692,0.543,0.521,0.478,0.472,0.455,0.423,0.402,0.398,0.384,0.38,0.379,0.343,0.338,0.332,0.325]
|
COD
|
2241462
|
C7H2Br3N
|
data_[H4C14Br6N2]
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/m]
_cell_length_a [4.8742]
_cell_length_b [10.2470]
_cell_length_c [8.6830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H2C7Br3N]
_chemical_formula_sum '[H4 C14 Br6 N2]'
_cell_volume [432.0499]
_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 0.2158 0.0512 0.5909 1.0
C C1 4 0.2893 0.1313 0.6312 1.0
C C2 4 0.4932 0.6324 0.2559 1.0
C C3 2 0.1523 0.7500 0.0799 1.0
C C4 2 0.1800 0.2500 0.5776 1.0
C C5 2 0.3828 0.7500 0.1960 1.0
Br Br6 4 0.3336 0.0268 0.1868 1.0
Br Br7 2 0.1132 0.7500 0.5782 1.0
N N8 2 0.0263 0.2500 0.0147 1.0
]
|
[0.281,0.464,0.576,0.532,0.356,0.225,0.32,0.532,0.309,0.423,0.491,0.537,0.51,0.418,0.612,0.423,0.3,0.248,0.334,0.397,1.0,0.393,0.328,0.295,0.294,0.288,0.271,0.254,0.249,0.244,0.235,0.219,0.199,0.19,0.188,0.187,0.185,0.182,0.172,0.171]
|
COD
|
2012118
|
C5H6N2S
|
data_[H48C40S8N16]
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 [16.3747]
_cell_length_b [7.5931]
_cell_length_c [9.7411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C5SN2]
_chemical_formula_sum '[H48 C40 S8 N16]'
_cell_volume [1190.4593]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0252 0.3300 0.6192 1.0
H H1 8 0.0259 0.2410 0.1049 1.0
H H2 8 0.0859 0.0670 0.3109 1.0
H H3 8 0.2064 0.0660 0.5104 1.0
H H4 8 0.2193 0.2930 0.1253 1.0
H H5 8 0.2218 0.3630 0.2648 1.0
C C6 8 0.0268 0.2177 0.4419 1.0
C C7 8 0.0886 0.1219 0.4000 1.0
C C8 8 0.1344 0.2183 0.6187 1.0
C C9 8 0.1561 0.1212 0.5104 1.0
C C10 8 0.1791 0.2582 0.7563 1.0
S S11 8 0.1369 0.3842 0.8683 1.0
N N12 8 0.0548 0.2767 0.5727 1.0
N N13 8 0.2446 0.3054 0.2083 1.0
]
|
[0.493,0.329,0.368,0.245,0.457,0.501,0.696,0.779,0.533,0.417,0.921,0.519,0.592,0.579,0.261,0.817,0.843,0.414,0.554,0.512,1.0,0.907,0.847,0.822,0.562,0.429,0.377,0.322,0.303,0.286,0.285,0.275,0.273,0.272,0.244,0.226,0.225,0.223,0.217,0.215]
|
COD
|
2204109
|
C4H9MnNO6
|
data_[Mn4H28C16N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [14.5350]
_cell_length_b [5.3400]
_cell_length_c [9.7310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [MnH7C4NO6]
_chemical_formula_sum '[Mn4 H28 C16 N4 O24]'
_cell_volume [755.2901]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0584 0.1387 0.1537 1.0
H H1 4 0.0708 0.4430 0.9150 1.0
H H2 4 0.1157 0.4740 0.4230 1.0
H H3 4 0.1220 0.5490 0.0260 1.0
H H4 4 0.1880 0.2900 0.4850 1.0
H H5 4 0.1890 0.1100 0.7610 1.0
H H6 4 0.2066 0.3953 0.2487 1.0
H H7 4 0.2456 0.9710 0.8710 1.0
C C8 4 0.0706 0.1124 0.4590 1.0
C C9 4 0.1450 0.3014 0.4216 1.0
C C10 4 0.2311 0.8446 0.1770 1.0
C C11 4 0.2488 0.0512 0.7804 1.0
N N12 4 0.1817 0.2521 0.2833 1.0
O O13 4 0.0365 0.9776 0.3672 1.0
O O14 4 0.0391 0.5632 0.7260 1.0
O O15 4 0.0464 0.1077 0.5848 1.0
O O16 4 0.1024 0.4047 0.9965 1.0
O O17 4 0.1585 0.8539 0.1061 1.0
O O18 4 0.2119 0.6692 0.6701 1.0
]
|
[0.433,0.433,0.41,0.65,0.962,0.344,0.478,0.795,0.44,0.61,0.623,0.564,0.564,0.623,0.817,0.798,0.677,0.677,0.412,0.532,1.0,0.934,0.763,0.737,0.727,0.724,0.707,0.646,0.636,0.635,0.602,0.601,0.572,0.552,0.551,0.529,0.501,0.496,0.494,0.488]
|
COD
|
2228017
|
C6H24F6N6NiSi
|
data_[Si2Ni2H48C12N12F12]
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
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 [P6_322]
_cell_length_a [9.1670]
_cell_length_b [9.1670]
_cell_length_c [9.7630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [SiNiH24C6(NF)6]
_chemical_formula_sum '[Si2 Ni2 H48 C12 N12 F12]'
_cell_volume [710.5070]
_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 0.3333 0.6667 0.7500 1.0
Ni Ni1 2 0.3333 0.6667 0.2500 1.0
H H2 12 0.0375 0.2107 0.3545 1.0
H H3 12 0.0471 0.4547 0.3551 1.0
H H4 12 0.0651 0.2992 0.1284 1.0
H H5 12 0.1741 0.4839 0.4581 1.0
C C6 12 0.1437 0.3071 0.3271 1.0
N N7 12 0.1486 0.4642 0.3685 1.0
F F8 12 0.1837 0.5179 0.8502 1.0
]
|
[0.202,0.124,0.791,0.215,0.409,0.249,0.565,0.61,0.39,0.39,0.296,0.484,0.75,0.587,0.87,0.811,0.466,0.824,0.322,0.43,1.0,0.301,0.28,0.26,0.231,0.221,0.218,0.198,0.198,0.194,0.19,0.163,0.122,0.117,0.11,0.103,0.102,0.094,0.092,0.088]
|
COD
|
2020711
|
F7H12HfN3
|
data_[Hf4H47.9904N12F27.9936]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.3964]
_cell_length_b [9.3964]
_cell_length_c [9.3964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Hf4H47.9904N12F27.9936]
_chemical_formula_sum '[Hf4 H47.9904 N12 F27.9936]'
_cell_volume [829.6301]
_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
[
Hf Hf0 4 0.0000 0.0000 0.0000 1.0
H H1 96 0.0186 0.0186 0.4070 0.125
H H2 96 0.1872 0.1872 0.2038 0.2499
H H3 32 0.0555 0.0555 0.4445 0.125
H H4 32 0.2038 0.2038 0.2038 0.25
N N5 32 0.2412 0.2412 0.2588 0.25
N N6 4 0.0000 0.0000 0.5000 1.0
F F7 96 0.0000 0.0637 0.2067 0.0833
F F8 96 0.0000 0.1290 0.1891 0.0833
F F9 24 0.0000 0.0000 0.2089 0.5
]
|
[0.425,0.181,0.298,0.56,0.614,0.526,0.478,0.655,0.351,0.694,0.769,0.655,0.645,0.56,0.723,0.465,0.796,0.841,0.911,0.805,1.0,0.749,0.631,0.458,0.456,0.455,0.375,0.366,0.316,0.313,0.292,0.286,0.281,0.253,0.24,0.235,0.233,0.213,0.187,0.186]
|
COD
|
2011562
|
C20H18O4
|
data_[H36C40O8]
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 [9.4950]
_cell_length_b [8.4241]
_cell_length_c [10.0938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9(C5O)2]
_chemical_formula_sum '[H36 C40 O8]'
_cell_volume [803.1290]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0141 0.7343 0.7030 1.0
H H1 4 0.1209 0.6070 0.3793 1.0
H H2 4 0.1314 0.5078 0.6352 1.0
H H3 4 0.1813 0.0152 0.5477 1.0
H H4 4 0.1954 0.1397 0.6631 1.0
H H5 4 0.3443 0.6825 0.4831 1.0
H H6 4 0.3551 0.0666 0.2377 1.0
H H7 4 0.3712 0.6007 0.1529 1.0
H H8 4 0.4093 0.0535 0.7408 1.0
C C9 4 0.1064 0.7047 0.7468 1.0
C C10 4 0.1700 0.7042 0.3500 1.0
C C11 4 0.1749 0.5712 0.7065 1.0
C C12 4 0.2431 0.0921 0.5936 1.0
C C13 4 0.2858 0.2156 0.4991 1.0
C C14 4 0.3015 0.7461 0.4133 1.0
C C15 4 0.3063 0.5284 0.7685 1.0
C C16 4 0.3705 0.6181 0.8742 1.0
C C17 4 0.3807 0.0150 0.6505 1.0
C C18 4 0.4891 0.0650 0.5542 1.0
O O19 4 0.2158 0.1819 0.9417 1.0
O O20 4 0.4251 0.2003 0.4813 1.0
]
|
[0.325,0.345,0.302,0.486,0.659,0.452,0.497,0.615,0.519,0.385,0.603,0.519,0.487,0.52,0.385,0.36,0.508,0.415,0.423,0.416,1.0,0.423,0.382,0.376,0.273,0.269,0.259,0.233,0.221,0.179,0.165,0.163,0.143,0.138,0.13,0.128,0.127,0.127,0.121,0.121]
|
COD
|
2228243
|
C6H14N8O2
|
data_[H56C24N32O8]
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 [6.9940]
_cell_length_b [11.5900]
_cell_length_c [14.0970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C3N4O]
_chemical_formula_sum '[H56 C24 N32 O8]'
_cell_volume [1122.7815]
_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 0.1009 0.3078 0.3512 1.0
H H1 8 0.1261 0.1541 0.4771 1.0
H H2 8 0.1475 0.3507 0.5162 1.0
H H3 8 0.1737 0.2006 0.6428 1.0
H H4 8 0.2153 0.1823 0.8886 1.0
H H5 8 0.2430 0.0355 0.7751 1.0
H H6 8 0.2497 0.4153 0.0576 1.0
C C7 8 0.2250 0.3389 0.3831 1.0
C C8 8 0.2317 0.4635 0.3600 1.0
C C9 8 0.2488 0.1863 0.5098 1.0
N N10 8 0.2213 0.4494 0.9175 1.0
N N11 8 0.2321 0.3535 0.8643 1.0
N N12 8 0.2479 0.4947 0.7749 1.0
N N13 8 0.2483 0.3801 0.7778 1.0
O O14 8 0.2175 0.1091 0.8848 1.0
]
|
[0.336,0.222,0.346,0.698,0.587,0.467,0.286,0.43,0.336,0.392,0.698,0.387,0.635,0.274,0.406,0.638,0.387,0.509,0.592,0.742,1.0,0.122,0.119,0.107,0.098,0.085,0.071,0.066,0.063,0.061,0.061,0.058,0.057,0.054,0.051,0.051,0.048,0.044,0.04,0.039]
|
COD
|
2201527
|
C11H10N2O3
|
data_[H20C22N4O6]
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/m]
_cell_length_a [4.1031]
_cell_length_b [12.1158]
_cell_length_c [10.4553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H10C11N2O3]
_chemical_formula_sum '[H20 C22 N4 O6]'
_cell_volume [517.6421]
_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 0.0595 0.0968 0.3443 1.0
H H1 4 0.1425 0.1618 0.4727 1.0
H H2 4 0.2095 0.6134 0.5601 1.0
H H3 4 0.2941 0.0866 0.0229 1.0
H H4 4 0.3630 0.5835 0.7960 1.0
C C5 4 0.0246 0.6466 0.5952 1.0
C C6 4 0.1054 0.6631 0.1836 1.0
C C7 4 0.3639 0.1530 0.0607 1.0
C C8 4 0.4321 0.6510 0.8311 1.0
C C9 2 0.0410 0.2500 0.8927 1.0
C C10 2 0.2719 0.7500 0.2706 1.0
C C11 2 0.3210 0.7500 0.7699 1.0
N N12 2 0.1263 0.7500 0.6605 1.0
N N13 2 0.2559 0.2500 0.0046 1.0
O O14 4 0.1016 0.5615 0.1809 1.0
O O15 2 0.4582 0.7500 0.3668 1.0
]
|
[0.3,0.601,0.264,0.412,0.402,0.555,0.49,0.483,0.365,0.31,0.521,0.458,0.162,0.292,0.255,0.268,0.547,0.5,0.378,0.241,1.0,0.242,0.118,0.117,0.11,0.09,0.075,0.074,0.072,0.068,0.067,0.065,0.062,0.061,0.055,0.052,0.051,0.05,0.049,0.048]
|
COD
|
2216152
|
C2H3Cl3GaN
|
data_[Ga4H12C8N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1760]
_cell_length_b [7.5100]
_cell_length_c [10.8570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GaH3C2NCl3]
_chemical_formula_sum '[Ga4 H12 C8 N4 Cl12]'
_cell_volume [748.1750]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0873 0.7500 0.8562 1.0
H H1 8 0.1390 0.6590 0.3950 1.0
H H2 4 0.0740 0.7500 0.4890 1.0
C C3 4 0.1531 0.7500 0.4432 1.0
C C4 4 0.2096 0.2500 0.0074 1.0
N N5 4 0.1016 0.2500 0.0580 1.0
Cl Cl6 8 0.0881 0.5108 0.7486 1.0
Cl Cl7 4 0.2459 0.7500 0.0004 1.0
]
|
[0.436,0.282,0.279,0.844,0.584,0.605,0.321,0.547,0.501,0.215,0.249,0.508,0.428,0.285,0.989,0.596,0.706,0.524,0.769,0.14,1.0,0.697,0.627,0.49,0.478,0.407,0.381,0.361,0.347,0.303,0.292,0.275,0.25,0.242,0.238,0.238,0.225,0.219,0.218,0.215]
|
COD
|
2230216
|
C13H8ClCuN5O
|
data_[Cu2H16C26N10Cl2O2]
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 [3.7687]
_cell_length_b [13.6980]
_cell_length_c [11.8520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CuH8C13N5ClO]
_chemical_formula_sum '[Cu2 H16 C26 N10 Cl2 O2]'
_cell_volume [611.0862]
_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 0.3979 0.2500 0.3250 1.0
H H1 4 0.2282 0.0477 0.4316 1.0
H H2 4 0.2650 0.0298 0.9066 1.0
H H3 4 0.3090 0.6168 0.3849 1.0
H H4 4 0.4462 0.1559 0.7870 1.0
C C5 4 0.3169 0.6665 0.8701 1.0
C C6 4 0.3326 0.0314 0.3618 1.0
C C7 4 0.3706 0.0153 0.8365 1.0
C C8 4 0.3786 0.5661 0.3345 1.0
C C9 4 0.4205 0.5795 0.8037 1.0
C C10 4 0.4748 0.0888 0.7658 1.0
C C11 2 0.0848 0.7500 0.0159 1.0
N N12 4 0.1644 0.6603 0.9656 1.0
N N13 4 0.4310 0.1031 0.2947 1.0
N N14 2 0.3934 0.7500 0.8173 1.0
Cl Cl15 2 0.0169 0.2500 0.4624 1.0
O O16 2 0.0547 0.2500 0.8929 1.0
]
|
[0.3,0.289,0.262,0.619,0.511,0.458,0.11,0.558,0.335,0.393,0.447,0.438,0.523,0.614,0.515,0.144,0.376,0.586,0.619,0.697,1.0,0.176,0.154,0.147,0.146,0.131,0.129,0.11,0.102,0.099,0.096,0.089,0.089,0.084,0.067,0.065,0.064,0.061,0.059,0.059]
|
COD
|
2012081
|
C24H10F8
|
data_[H20C48F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3867]
_cell_length_b [20.9583]
_cell_length_c [8.6903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5(C3F)4]
_chemical_formula_sum '[H20 C48 F16]'
_cell_volume [940.5735]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0210 0.2235 0.7900 1.0
H H1 4 0.1330 0.1144 0.8540 1.0
H H2 4 0.2520 0.7319 0.1480 1.0
H H3 4 0.3210 0.5953 0.4630 1.0
H H4 4 0.4230 0.7047 0.5180 1.0
C C5 4 0.0179 0.1328 0.8772 1.0
C C6 4 0.0243 0.5280 0.5146 1.0
C C7 4 0.0441 0.6971 0.6572 1.0
C C8 4 0.0847 0.5948 0.5491 1.0
C C9 4 0.2097 0.7241 0.6207 1.0
C C10 4 0.2505 0.6225 0.5113 1.0
C C11 4 0.2843 0.0975 0.5188 1.0
C C12 4 0.3123 0.6867 0.5477 1.0
C C13 4 0.3148 0.0365 0.5820 1.0
C C14 4 0.3898 0.1166 0.4228 1.0
C C15 4 0.4458 0.5098 0.0491 1.0
C C16 4 0.4794 0.5740 0.1092 1.0
F F17 4 0.1583 0.1406 0.5502 1.0
F F18 4 0.2188 0.0208 0.6797 1.0
F F19 4 0.3592 0.1772 0.3641 1.0
F F20 4 0.3814 0.5945 0.2019 1.0
]
|
[0.312,0.213,0.169,0.163,0.094,0.588,0.47,0.826,0.578,0.439,0.526,0.353,0.284,0.148,0.478,0.614,0.685,0.487,0.228,0.924,1.0,0.513,0.333,0.304,0.284,0.177,0.139,0.135,0.131,0.129,0.129,0.127,0.115,0.107,0.1,0.097,0.095,0.095,0.095,0.092]
|
COD
|
2215429
|
C8H7NO5
|
data_[H28C32N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4343]
_cell_length_b [9.7690]
_cell_length_c [9.8842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8NO5]
_chemical_formula_sum '[H28 C32 N4 O20]'
_cell_volume [817.8610]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0642 0.1602 0.1755 1.0
H H1 4 0.1166 0.6877 0.7519 1.0
H H2 4 0.1403 0.5329 0.0552 1.0
H H3 4 0.2972 0.1717 0.7784 1.0
H H4 4 0.3699 0.1545 0.4581 1.0
H H5 4 0.3717 0.6350 0.8600 1.0
H H6 4 0.4882 0.0162 0.7827 1.0
C C7 4 0.0622 0.6182 0.1725 1.0
C C8 4 0.1147 0.7223 0.2994 1.0
C C9 4 0.2823 0.7007 0.4218 1.0
C C10 4 0.3303 0.5986 0.5318 1.0
C C11 4 0.3990 0.7075 0.9311 1.0
C C12 4 0.4034 0.1789 0.8532 1.0
C C13 4 0.4467 0.2183 0.4598 1.0
C C14 4 0.4843 0.5867 0.6438 1.0
N N15 4 0.2181 0.0036 0.0335 1.0
O O16 4 0.0040 0.7380 0.3585 1.0
O O17 4 0.0744 0.0793 0.3931 1.0
O O18 4 0.1091 0.0381 0.9143 1.0
O O19 4 0.1756 0.5817 0.1372 1.0
O O20 4 0.2392 0.0508 0.1560 1.0
]
|
[0.285,0.379,0.323,0.451,0.5,0.365,0.412,0.28,0.232,0.262,0.647,0.391,0.235,0.31,0.427,0.511,0.473,0.408,0.366,0.462,1.0,0.779,0.49,0.479,0.428,0.402,0.387,0.375,0.315,0.303,0.288,0.283,0.28,0.26,0.25,0.227,0.224,0.222,0.201,0.198]
|
COD
|
2003125
|
DyFeO3
|
data_[Dy4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5957]
_cell_length_b [7.6290]
_cell_length_c [5.3009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyFeO3]
_chemical_formula_sum '[Dy4 Fe4 O12]'
_cell_volume [226.2933]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.0667 0.2500 0.9828 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1967 0.5557 0.1925 1
O O3 4 0.0374 0.7500 0.6081 1
]
|
[0.259,0.425,0.798,0.572,0.461,0.62,0.909,0.834,0.957,0.444,0.496,0.869,0.808,0.939,0.739,0.829,0.732,0.704,0.226,0.593,1.0,0.978,0.873,0.844,0.833,0.69,0.629,0.616,0.597,0.582,0.547,0.533,0.528,0.5,0.492,0.472,0.432,0.428,0.421,0.362]
|
COD
|
2233072
|
C8H6Br4
|
data_[H12C16Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0222]
_cell_length_b [7.7313]
_cell_length_c [10.5927]
_cell_angle_alpha [108.4730]
_cell_angle_beta [97.1080]
_cell_angle_gamma [90.3940]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H3(C2Br)2]
_chemical_formula_sum '[H12 C16 Br8]'
_cell_volume [540.6119]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1467 0.5877 0.1613 1.0
H H1 2 0.1689 0.0533 0.1997 1.0
H H2 2 0.2196 0.1803 0.4138 1.0
H H3 2 0.2817 0.6356 0.5046 1.0
H H4 2 0.2956 0.1821 0.6361 1.0
H H5 2 0.3076 0.8996 0.6776 1.0
C C6 2 0.1680 0.9220 0.1884 1.0
C C7 2 0.1790 0.5640 0.2468 1.0
C C8 2 0.2040 0.9060 0.3259 1.0
C C9 2 0.2190 0.7390 0.3545 1.0
C C10 2 0.2310 0.0700 0.4319 1.0
C C11 2 0.2650 0.7450 0.4864 1.0
C C12 2 0.2750 0.0730 0.5658 1.0
C C13 2 0.2860 0.9030 0.5899 1.0
Br Br14 2 0.0292 0.5783 0.7275 1.0
Br Br15 2 0.0868 0.1807 0.9058 1.0
Br Br16 2 0.3639 0.8213 0.0769 1.0
Br Br17 2 0.4133 0.4158 0.2359 1.0
]
|
[0.256,0.273,0.279,0.379,0.325,0.579,0.285,0.366,0.453,0.385,0.314,0.543,0.538,0.381,0.517,0.424,0.321,0.385,0.542,0.528,1.0,0.918,0.782,0.619,0.488,0.476,0.447,0.419,0.405,0.38,0.36,0.352,0.35,0.332,0.316,0.302,0.288,0.285,0.273,0.264]
|
COD
|
2108673
|
C6H12N4O6P2
|
data_[P8H48C24N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [8.9660]
_cell_length_b [8.9660]
_cell_length_c [15.4620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [PH6C3N2O3]
_chemical_formula_sum '[P8 H48 C24 N16 O24]'
_cell_volume [1242.9771]
_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
[
P P0 8 0.1803 0.7479 0.1862 1.0
H H1 8 0.0070 0.0180 0.1440 1.0
H H2 8 0.0442 0.6098 0.5212 1.0
H H3 8 0.0890 0.5990 0.9010 1.0
H H4 8 0.1115 0.8780 0.5148 1.0
H H5 8 0.1267 0.1906 0.2296 1.0
H H6 8 0.1310 0.2880 0.6350 1.0
C C7 8 0.0189 0.6841 0.5624 1.0
C C8 8 0.0557 0.8300 0.5590 1.0
C C9 8 0.0748 0.2072 0.1769 1.0
N N10 8 0.0031 0.1045 0.1316 1.0
N N11 8 0.0622 0.3365 0.1369 1.0
O O12 8 0.0245 0.8085 0.1715 1.0
O O13 8 0.0824 0.2990 0.4295 1.0
O O14 8 0.1661 0.7135 0.3780 1.0
]
|
[0.255,0.254,0.254,0.255,0.522,0.358,0.247,0.651,0.339,0.22,0.463,0.463,0.221,0.639,0.639,0.903,0.461,0.742,0.127,0.374,1.0,0.423,0.421,0.403,0.262,0.197,0.194,0.175,0.174,0.17,0.161,0.161,0.158,0.14,0.138,0.134,0.13,0.125,0.122,0.114]
|
COD
|
2205642
|
C12H10Br2
|
data_[H40C48Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.5430]
_cell_length_b [4.0082]
_cell_length_c [12.8130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5C6Br]
_chemical_formula_sum '[H40 C48 Br8]'
_cell_volume [1050.1764]
_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 0.0411 0.0227 0.4087 1.0
H H1 8 0.0482 0.3707 0.3496 1.0
H H2 8 0.0611 0.0278 0.2910 1.0
H H3 8 0.1704 0.0794 0.7734 1.0
H H4 8 0.2197 0.4361 0.1724 1.0
C C5 8 0.0656 0.1437 0.3586 1.0
C C6 8 0.1367 0.1588 0.3996 1.0
C C7 8 0.1592 0.2990 0.4946 1.0
C C8 8 0.1845 0.0220 0.3387 1.0
C C9 8 0.2267 0.3194 0.5321 1.0
C C10 8 0.2500 0.4691 0.6292 1.0
Br Br11 8 0.0961 0.4767 0.5802 1.0
]
|
[0.298,0.614,0.855,0.541,0.154,0.917,0.193,0.859,0.846,0.603,0.614,0.545,0.311,0.724,0.286,0.472,0.532,0.883,0.264,0.864,1.0,0.618,0.439,0.356,0.348,0.324,0.312,0.303,0.281,0.276,0.265,0.244,0.244,0.216,0.215,0.184,0.181,0.18,0.179,0.175]
|
COD
|
2239215
|
C18H20Cl2O2
|
data_[H40C36Cl4O4]
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 [4.9840]
_cell_length_b [11.5980]
_cell_length_c [14.7025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C9ClO]
_chemical_formula_sum '[H40 C36 Cl4 O4]'
_cell_volume [833.6610]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0162 0.7156 0.1816 1.0
H H1 4 0.0461 0.1736 0.5678 1.0
H H2 4 0.0569 0.0513 0.7752 1.0
H H3 4 0.0809 0.6272 0.4432 1.0
H H4 4 0.1398 0.5932 0.6603 1.0
H H5 4 0.1818 0.2422 0.7538 1.0
H H6 4 0.2043 0.6234 0.7663 1.0
H H7 4 0.3358 0.0512 0.6185 1.0
H H8 4 0.3394 0.0850 0.3263 1.0
H H9 4 0.3408 0.5876 0.5145 1.0
C C10 4 0.0612 0.6126 0.7130 1.0
C C11 4 0.0973 0.6549 0.9805 1.0
C C12 4 0.1011 0.2217 0.8065 1.0
C C13 4 0.1049 0.5445 0.0179 1.0
C C14 4 0.2713 0.6448 0.4678 1.0
C C15 4 0.2918 0.7384 0.0114 1.0
C C16 4 0.3228 0.5215 0.0913 1.0
C C17 4 0.4810 0.1033 0.3754 1.0
C C18 4 0.4936 0.2116 0.4142 1.0
Cl Cl19 4 0.4634 0.6376 0.3753 1.0
O O20 4 0.3110 0.2015 0.8864 1.0
]
|
[0.283,0.279,0.514,0.272,0.454,0.265,0.17,0.574,0.279,0.608,0.562,0.648,0.463,0.201,0.426,0.222,0.311,0.56,0.516,0.329,1.0,0.824,0.73,0.727,0.717,0.654,0.646,0.611,0.591,0.553,0.486,0.449,0.432,0.396,0.369,0.368,0.354,0.353,0.353,0.339]
|
COD
|
2200233
|
C5H5LiN2O5
|
data_[Li1H5C5N2O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9745]
_cell_length_b [5.3035]
_cell_length_c [6.7548]
_cell_angle_alpha [89.7330]
_cell_angle_beta [77.2830]
_cell_angle_gamma [80.3988]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiH5C5N2O5]
_chemical_formula_sum '[Li1 H5 C5 N2 O5]'
_cell_volume [171.3051]
_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 1 0.6638 0.3616 0.3788 1.0
H H1 1 0.0108 0.4361 0.9068 1.0
H H2 1 0.0759 0.2411 0.5068 1.0
H H3 1 0.1921 0.9141 0.2412 1.0
H H4 1 0.6112 0.8062 0.6916 1.0
H H5 1 0.8892 0.1361 0.6109 1.0
C C6 1 0.0518 0.6584 0.1198 1.0
C C7 1 0.3124 0.5747 0.7683 1.0
C C8 1 0.4264 0.8857 0.9812 1.0
C C9 1 0.4784 0.7634 0.7983 1.0
C C10 1 0.5855 0.0885 0.0331 1.0
N N11 1 0.1107 0.5318 0.9336 1.0
N N12 1 0.2182 0.8329 0.1379 1.0
O O13 1 0.3434 0.4525 0.6060 1.0
O O14 1 0.4976 0.1912 0.2066 1.0
O O15 1 0.7888 0.1340 0.8999 1.0
O O16 1 0.8602 0.6202 0.2589 1.0
O O17 1 0.9590 0.1587 0.4944 1.0
]
|
[0.655,0.547,0.468,0.525,0.255,0.774,0.325,0.512,0.617,0.983,0.363,0.625,0.428,0.69,0.237,0.602,0.149,0.381,0.365,0.622,1.0,0.987,0.88,0.852,0.7,0.683,0.645,0.593,0.589,0.572,0.568,0.567,0.543,0.538,0.514,0.483,0.478,0.459,0.454,0.433]
|
COD
|
4320509
|
NNi3
|
data_[Ni6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [4.6380]
_cell_length_b [4.6380]
_cell_length_c [4.3233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Ni3N]
_chemical_formula_sum '[Ni6 N2]'
_cell_volume [80.5393]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 6 0.0000 0.3315 0.0000 1.0
N N1 2 0.0000 0.0000 0.2500 0.021
N N2 2 0.3333 0.6667 0.2500 0.979
]
|
[-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
|
2213344
|
C7H7NO2
|
data_[H28C28N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8730]
_cell_length_b [5.0640]
_cell_length_c [15.5908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.7552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7NO2]
_chemical_formula_sum '[H28 C28 N4 O8]'
_cell_volume [640.3948]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0069 0.5240 0.9035 1.0
H H1 4 0.1373 0.5320 0.7176 1.0
H H2 4 0.1510 0.0160 0.8320 1.0
H H3 4 0.1854 0.2400 0.0631 1.0
H H4 4 0.2844 0.7260 0.7698 1.0
H H5 4 0.4169 0.5730 0.5055 1.0
H H6 4 0.4765 0.2230 0.6882 1.0
C C7 4 0.1301 0.5479 0.9590 1.0
C C8 4 0.1975 0.7472 0.9404 1.0
C C9 4 0.2329 0.1214 0.5507 1.0
C C10 4 0.3483 0.1459 0.3187 1.0
C C11 4 0.3671 0.7220 0.5152 1.0
C C12 4 0.4029 0.0981 0.6240 1.0
C C13 4 0.4701 0.6043 0.1064 1.0
N N14 4 0.2486 0.5577 0.7574 1.0
O O15 4 0.0927 0.5902 0.3471 1.0
O O16 4 0.2933 0.1332 0.8135 1.0
]
|
[0.918,0.81,0.79,0.56,0.918,0.791,0.442,0.277,0.93,0.431,0.705,0.942,0.71,0.742,0.93,0.701,0.747,0.726,0.843,0.887,1.0,0.856,0.848,0.758,0.727,0.722,0.712,0.688,0.668,0.666,0.651,0.65,0.617,0.605,0.598,0.58,0.559,0.54,0.538,0.535]
|
COD
|
2018079
|
C4H6N4O
|
data_[H24C16N16O4]
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 [7.7150]
_cell_length_b [9.7229]
_cell_length_c [7.4514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C4N4O]
_chemical_formula_sum '[H24 C16 N16 O4]'
_cell_volume [508.8089]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0455 0.2321 0.2948 1.0
H H1 4 0.0840 0.0258 0.7860 1.0
H H2 4 0.2390 0.6590 0.6100 1.0
H H3 4 0.2530 0.6800 0.1030 1.0
H H4 4 0.2860 0.5350 0.3930 1.0
H H5 4 0.4900 0.0360 0.6980 1.0
C C6 4 0.1700 0.2305 0.3980 1.0
C C7 4 0.2545 0.1053 0.4819 1.0
C C8 4 0.2692 0.1486 0.9666 1.0
C C9 4 0.4731 0.7380 0.8042 1.0
N N10 4 0.1955 0.0234 0.8899 1.0
N N11 4 0.2976 0.7380 0.6594 1.0
N N12 4 0.4374 0.1155 0.6326 1.0
N N13 4 0.4475 0.1431 0.1168 1.0
O O14 4 0.1845 0.5129 0.9346 1.0
]
|
[0.357,0.255,0.336,0.443,0.616,0.437,0.292,0.586,0.25,0.33,0.706,0.429,0.907,0.606,0.698,0.51,0.624,0.6,0.411,0.476,1.0,0.301,0.295,0.145,0.134,0.127,0.123,0.115,0.102,0.102,0.094,0.092,0.083,0.082,0.081,0.076,0.073,0.071,0.067,0.065]
|
COD
|
2100283
|
C4H8N2O5
|
data_[H32C16N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7512]
_cell_length_b [6.2144]
_cell_length_c [8.8841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H8C4N2O5]
_chemical_formula_sum '[H32 C16 N8 O20]'
_cell_volume [703.9855]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.2188 0.1290 0.8774 1.0
H H1 4 0.0630 0.7500 0.1890 1.0
H H2 4 0.0740 0.7500 0.8260 1.0
H H3 4 0.0840 0.7500 0.6800 1.0
H H4 4 0.1303 0.2500 0.4820 1.0
H H5 4 0.1460 0.2500 0.1990 1.0
H H6 4 0.2360 0.2500 0.2760 1.0
C C7 4 0.0151 0.2500 0.6289 1.0
C C8 4 0.0748 0.2500 0.8894 1.0
C C9 4 0.1868 0.2500 0.8375 1.0
C C10 4 0.2039 0.2500 0.6703 1.0
N N11 4 0.0012 0.7500 0.2178 1.0
N N12 4 0.1172 0.2500 0.5807 1.0
O O13 4 0.0522 0.2500 0.0227 1.0
O O14 4 0.0580 0.7500 0.4583 1.0
O O15 4 0.1138 0.7500 0.7597 1.0
O O16 4 0.1723 0.2500 0.2843 1.0
O O17 4 0.2098 0.7500 0.1132 1.0
]
|
[0.319,0.282,0.661,0.487,0.176,0.273,0.38,0.507,0.601,0.717,0.368,0.271,0.543,0.822,0.737,0.235,0.539,0.423,0.385,0.222,1.0,0.225,0.129,0.092,0.087,0.059,0.056,0.055,0.05,0.046,0.046,0.042,0.041,0.035,0.034,0.033,0.032,0.031,0.028,0.027]
|
COD
|
1548676
|
C7H2Br2ClN
|
data_[H4C14Br4N2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7215]
_cell_length_b [10.0181]
_cell_length_c [8.7689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H2C7Br2NCl]
_chemical_formula_sum '[H4 C14 Br4 N2 Cl2]'
_cell_volume [414.1958]
_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 0.2066 0.0469 0.0844 1.0
C C1 4 0.2807 0.1286 0.1242 1.0
C C2 4 0.4983 0.1294 0.2375 1.0
C C3 2 0.0001 0.7500 0.4941 1.0
C C4 2 0.1742 0.2500 0.0704 1.0
C C5 2 0.3949 0.7500 0.7040 1.0
Br Br6 4 0.3454 0.0331 0.6920 1.0
N N7 2 0.1793 0.7500 0.5901 1.0
Cl Cl8 2 0.0988 0.7500 0.0696 1.0
]
|
[0.288,0.592,0.365,0.231,0.502,0.3,0.436,0.458,0.436,0.296,0.317,0.589,0.332,0.537,0.505,0.528,0.669,0.761,0.592,0.69,1.0,0.431,0.363,0.354,0.345,0.301,0.277,0.258,0.23,0.221,0.216,0.212,0.209,0.198,0.196,0.196,0.195,0.193,0.191,0.186]
|
COD
|
2012249
|
C2H5N2NaO5
|
data_[Na4H20C8N8O20]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.3290]
_cell_length_b [5.2662]
_cell_length_c [9.1129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaH5C2N2O5]
_chemical_formula_sum '[Na4 H20 C8 N8 O20]'
_cell_volume [600.8528]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0262 0.2560 0.8470 1.0
H H1 4 0.1739 0.2176 0.3586 1.0
H H2 4 0.2575 0.0325 0.3947 1.0
H H3 4 0.2590 0.2758 0.3207 1.0
H H4 4 0.2906 0.2185 0.6398 1.0
H H5 4 0.3825 0.2813 0.5988 1.0
C C6 4 0.2859 0.4112 0.0655 1.0
C C7 4 0.3073 0.3068 0.5620 1.0
N N8 4 0.0333 0.2482 0.5213 1.0
N N9 4 0.2430 0.1973 0.3921 1.0
O O10 4 0.0158 0.4537 0.5714 1.0
O O11 4 0.0408 0.0492 0.5980 1.0
O O12 4 0.0420 0.2460 0.3923 1.0
O O13 4 0.2130 0.3145 0.9361 1.0
O O14 4 0.3421 0.2997 0.2013 1.0
]
|
[0.876,0.983,0.292,0.624,0.734,0.317,0.248,0.203,0.796,0.849,0.506,0.625,0.72,0.441,0.526,0.949,0.465,0.585,0.601,0.601,1.0,0.698,0.415,0.352,0.3,0.276,0.224,0.219,0.188,0.176,0.166,0.149,0.149,0.145,0.136,0.125,0.079,0.076,0.075,0.072]
|
COD
|
2103088
|
Ag7GeISe5
|
data_[Ag27.984Ge4Se20I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [11.0520]
_cell_length_b [11.0520]
_cell_length_c [11.0520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ag27.984Ge4Se20I4]
_chemical_formula_sum '[Ag27.984 Ge4 Se20 I4]'
_cell_volume [1349.9654]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 48 0.0151 0.1538 0.1538 0.255
Ag Ag1 48 0.0259 0.2431 0.2431 0.328
Ge Ge2 4 0.0000 0.0000 0.5000 1.0
Se Se3 16 0.1224 0.1224 0.6224 1.0
Se Se4 16 0.2367 0.2367 0.2367 0.25
I I5 4 0.0000 0.0000 0.0000 1.0
]
|
[0.31,0.516,0.31,0.472,0.472,0.472,0.472,0.753,0.957,0.612,0.957,0.612,0.36,0.831,0.831,0.825,0.825,0.393,0.444,0.444,1.0,0.924,0.919,0.284,0.281,0.268,0.241,0.237,0.157,0.156,0.154,0.136,0.124,0.123,0.114,0.082,0.08,0.08,0.079,0.078]
|
COD
|
2219960
|
C10H9N3
|
data_[H36C40N12]
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 [11.0644]
_cell_length_b [7.8423]
_cell_length_c [10.8907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C10N3]
_chemical_formula_sum '[H36 C40 N12]'
_cell_volume [846.1523]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0040 0.1948 0.2617 1.0
H H1 4 0.0594 0.6180 0.9914 1.0
H H2 4 0.0969 0.0764 0.9125 1.0
H H3 4 0.1427 0.5058 0.7293 1.0
H H4 4 0.2078 0.0522 0.6649 1.0
H H5 4 0.3775 0.0188 0.3534 1.0
H H6 4 0.4485 0.0210 0.1153 1.0
H H7 4 0.4717 0.2479 0.5007 1.0
H H8 4 0.4941 0.7127 0.7412 1.0
C C9 4 0.0993 0.2060 0.3104 1.0
C C10 4 0.1496 0.6565 0.0427 1.0
C C11 4 0.1542 0.1571 0.8996 1.0
C C12 4 0.1812 0.0862 0.2914 1.0
C C13 4 0.2381 0.5537 0.1464 1.0
C C14 4 0.2941 0.1392 0.9699 1.0
C C15 4 0.3122 0.6447 0.5846 1.0
C C16 4 0.3205 0.1019 0.3641 1.0
C C17 4 0.3763 0.2379 0.4520 1.0
C C18 4 0.4034 0.7498 0.6906 1.0
N N19 4 0.1840 0.6915 0.5102 1.0
N N20 4 0.3608 0.0061 0.0613 1.0
N N21 4 0.3674 0.6022 0.2219 1.0
]
|
[0.365,0.442,0.261,0.252,0.322,0.514,0.695,0.358,0.852,0.48,0.263,0.835,0.365,0.53,0.597,0.952,0.435,0.905,0.597,0.584,1.0,0.983,0.858,0.597,0.462,0.441,0.31,0.274,0.273,0.175,0.174,0.166,0.159,0.152,0.147,0.141,0.129,0.125,0.122,0.113]
|
COD
|
1551062
|
C5H8N2OS
|
data_[H32C20S4N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9440]
_cell_length_b [12.1354]
_cell_length_c [10.3545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C5SN2O]
_chemical_formula_sum '[H32 C20 S4 N8 O4]'
_cell_volume [735.0120]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0226 0.1347 0.5936 1.0
H H1 4 0.1041 0.6672 0.8207 1.0
H H2 4 0.1692 0.1649 0.7721 1.0
H H3 4 0.1736 0.5886 0.5414 1.0
H H4 4 0.2006 0.7130 0.6002 1.0
H H5 4 0.3020 0.5470 0.1700 1.0
H H6 4 0.3178 0.6752 0.5101 1.0
H H7 4 0.3520 0.0070 0.5470 1.0
C C8 4 0.0296 0.1815 0.6731 1.0
C C9 4 0.0312 0.1977 0.1332 1.0
C C10 4 0.0587 0.1262 0.2641 1.0
C C11 4 0.1844 0.6658 0.5181 1.0
C C12 4 0.3928 0.0851 0.2950 1.0
S S13 4 0.2895 0.1685 0.1333 1.0
N N14 4 0.2596 0.0710 0.3491 1.0
N N15 4 0.4069 0.5375 0.1419 1.0
O O16 4 0.0955 0.6229 0.2117 1.0
]
|
[0.24,0.427,0.46,0.162,0.423,0.284,0.351,0.445,0.38,0.593,0.608,0.262,0.534,0.212,0.269,0.387,0.288,0.754,0.414,0.165,1.0,0.448,0.384,0.371,0.36,0.345,0.339,0.337,0.318,0.264,0.241,0.226,0.221,0.217,0.21,0.189,0.186,0.173,0.163,0.158]
|
COD
|
2300599
|
C96H126Mg3N36
|
data_[Mg1.5003H126C96N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.6434]
_cell_length_b [10.6434]
_cell_length_c [24.6108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mg1.5003H126C96N36]
_chemical_formula_sum '[Mg1.5003 H126 C96 N36]'
_cell_volume [2414.4440]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 -0.0000 0.0000 0.5000 0.5001
H H1 18 0.0001 0.5364 0.8654 0.55
H H2 18 0.0105 0.6307 0.6167 1.0
H H3 18 0.0143 0.5055 0.8629 0.45
H H4 18 0.0232 0.2083 0.9498 1.0
H H5 18 0.0252 0.2594 0.8223 0.55
H H6 18 0.0339 0.2229 0.8322 0.45
H H7 18 0.0607 0.1940 0.1666 0.45
H H8 18 0.0745 0.5717 0.9607 1.0
H H9 18 0.0764 0.9197 0.1579 0.55
H H10 18 0.0816 0.1992 0.7215 1.0
C C11 18 0.0097 0.4550 0.2211 1.0
C C12 18 0.0198 0.2391 0.6998 1.0
C C13 18 0.0404 0.6049 0.7269 1.0
C C14 18 0.0559 0.2554 0.6408 1.0
C C15 18 0.0729 0.5842 0.8312 1.0
C C16 6 0.0000 0.0000 0.3699 1.0
N N17 18 0.0414 0.1432 0.6102 1.0
N N18 18 0.0739 0.1835 0.5566 1.0
]
|
[0.482,0.423,0.5,0.442,0.896,0.979,0.968,0.986,0.503,0.682,0.294,0.221,0.631,0.653,0.227,0.74,0.631,0.954,0.714,0.423,1.0,0.776,0.775,0.51,0.497,0.397,0.323,0.29,0.261,0.248,0.242,0.24,0.23,0.201,0.179,0.157,0.146,0.141,0.135,0.133]
|
COD
|
2022905
|
B3CaH7O9
|
data_[Ca2B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0950]
_cell_length_b [6.7696]
_cell_length_c [7.5590]
_cell_angle_alpha [97.5760]
_cell_angle_beta [100.3400]
_cell_angle_gamma [107.5790]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca(BO3)3]
_chemical_formula_sum '[Ca2 B6 O18]'
_cell_volume [286.6827]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.4921 0.7143 0.3623 1.0
B B1 2 0.2310 0.8289 0.6373 1.0
B B2 2 0.2990 0.6411 0.8952 1.0
B B3 2 0.3490 0.1603 0.2217 1.0
O O4 2 0.1210 0.9871 0.1477 1.0
O O5 2 0.1360 0.6862 0.4545 1.0
O O6 2 0.1470 0.0141 0.6357 1.0
O O7 2 0.1550 0.7238 0.7784 1.0
O O8 2 0.2320 0.6397 0.0744 1.0
O O9 2 0.2700 0.4179 0.8162 1.0
O O10 2 0.3040 0.3357 0.3384 1.0
O O11 2 0.4420 0.2321 0.0658 1.0
O O12 2 0.4930 0.9131 0.6641 1.0
]
|
[0.411,0.635,0.468,0.648,0.536,0.342,0.575,0.285,0.816,0.271,0.608,0.84,0.963,0.447,0.765,0.43,0.524,0.604,0.367,0.647,1.0,0.843,0.61,0.583,0.576,0.552,0.503,0.472,0.464,0.454,0.45,0.39,0.378,0.343,0.327,0.324,0.307,0.277,0.266,0.249]
|
COD
|
2014049
|
GdKO12P4
|
data_[K4Gd4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [10.4120]
_cell_length_b [8.9960]
_cell_length_c [12.8007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KGd(PO3)4]
_chemical_formula_sum '[K4 Gd4 P16 O48]'
_cell_volume [975.9429]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2514 0.5719 0.9569 1.0
Gd Gd1 4 0.1844 0.2282 0.1845 1.0
P P2 4 0.1139 0.5952 0.2601 1.0
P P3 4 0.1811 0.6704 0.6414 1.0
P P4 4 0.3038 0.1058 0.9805 1.0
P P5 4 0.4812 0.5229 0.7307 1.0
O O6 4 0.0169 0.1819 0.2543 1.0
O O7 4 0.0727 0.0359 0.6750 1.0
O O8 4 0.0762 0.7387 0.5117 1.0
O O9 4 0.1368 0.5310 0.6762 1.0
O O10 4 0.1998 0.1592 0.0173 1.0
O O11 4 0.2258 0.7080 0.2494 1.0
O O12 4 0.2378 0.5502 0.4067 1.0
O O13 4 0.3400 0.2075 0.9089 1.0
O O14 4 0.3517 0.6543 0.6677 1.0
O O15 4 0.3584 0.0904 0.6868 1.0
O O16 4 0.4375 0.0883 0.2920 1.0
O O17 4 0.4654 0.0469 0.1077 1.0
]
|
[0.296,0.496,0.306,0.345,0.641,0.687,0.291,0.479,0.52,0.74,0.989,0.637,0.49,0.306,0.641,0.407,0.55,0.189,0.458,0.555,1.0,0.909,0.768,0.642,0.534,0.529,0.518,0.516,0.502,0.494,0.489,0.484,0.469,0.468,0.463,0.456,0.452,0.444,0.441,0.437]
|
COD
|
2015322
|
C4H5NO3
|
data_[H20C16N4O12]
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 [5.3790]
_cell_length_b [9.2180]
_cell_length_c [10.9847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C4NO3]
_chemical_formula_sum '[H20 C16 N4 O12]'
_cell_volume [485.2375]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0960 0.1130 0.4690 1.0
H H1 4 0.1929 0.5069 0.7296 1.0
H H2 4 0.3049 0.1962 0.9221 1.0
H H3 4 0.3086 0.1541 0.0611 1.0
H H4 4 0.3199 0.6432 0.6936 1.0
C C5 4 0.3060 0.5928 0.7678 1.0
C C6 4 0.3088 0.7156 0.4162 1.0
C C7 4 0.3776 0.2237 0.0174 1.0
C C8 4 0.4055 0.0453 0.6304 1.0
N N9 4 0.2721 0.1329 0.5252 1.0
O O10 4 0.1632 0.6858 0.8214 1.0
O O11 4 0.1853 0.6242 0.4463 1.0
O O12 4 0.3086 0.5694 0.1494 1.0
]
|
[0.417,0.37,0.303,0.299,0.353,0.228,0.232,0.322,0.379,0.206,0.656,0.496,0.366,0.374,0.238,0.669,0.568,0.431,0.556,0.295,1.0,0.748,0.644,0.617,0.508,0.403,0.303,0.299,0.232,0.222,0.221,0.205,0.204,0.204,0.179,0.159,0.157,0.148,0.144,0.136]
|
COD
|
2017362
|
Bi4Ge3O12
|
data_[Ge12Bi16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [10.1680]
_cell_length_b [10.1680]
_cell_length_c [10.1680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Ge3(BiO3)4]
_chemical_formula_sum '[Ge12 Bi16 O48]'
_cell_volume [1051.2515]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 12 0.0000 0.2500 0.8750 1.0
Bi Bi1 16 0.0803 0.4197 0.5803 1.0
O O2 48 0.0381 0.3773 0.1720 1.0
]
|
[0.636,0.505,0.829,0.72,0.904,0.545,0.564,0.904,0.814,0.814,0.308,0.463,0.992,0.992,0.619,0.484,0.767,0.844,-100,-100,1.0,0.996,0.953,0.757,0.728,0.728,0.636,0.614,0.6,0.534,0.519,0.466,0.463,0.353,0.345,0.245,0.205,0.081,-100,-100]
|
COD
|
2202529
|
C18H8Cl4O2
|
data_[H32C72Cl16O8]
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 [C2/c]
_cell_length_a [15.8948]
_cell_length_b [8.7186]
_cell_length_c [13.5633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C9Cl2O]
_chemical_formula_sum '[H32 C72 Cl16 O8]'
_cell_volume [1618.4748]
_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 0.0435 0.7380 0.5136 1.0
H H1 8 0.1128 0.4900 0.5710 1.0
H H2 8 0.1881 0.3820 0.4790 1.0
H H3 8 0.1995 0.4950 0.8350 1.0
C C4 8 0.0445 0.0730 0.8442 1.0
C C5 8 0.0689 0.0576 0.7464 1.0
C C6 8 0.0738 0.3077 0.9771 1.0
C C7 8 0.0811 0.2321 0.8917 1.0
C C8 8 0.1146 0.5469 0.5088 1.0
C C9 8 0.1281 0.3012 0.8401 1.0
C C10 8 0.1290 0.2004 0.7540 1.0
C C11 8 0.1602 0.4777 0.4562 1.0
C C12 8 0.1680 0.4482 0.8716 1.0
Cl Cl13 8 0.0909 0.0640 0.4552 1.0
Cl Cl14 8 0.1273 0.1108 0.2426 1.0
O O15 8 0.1669 0.2213 0.6974 1.0
]
|
[0.551,0.276,0.396,0.746,0.34,0.66,0.137,0.468,0.822,0.351,0.373,0.775,0.651,0.177,0.319,0.495,0.259,0.492,0.946,0.465,1.0,0.314,0.306,0.302,0.287,0.238,0.186,0.165,0.162,0.154,0.139,0.135,0.131,0.121,0.115,0.115,0.115,0.114,0.11,0.11]
|
COD
|
4326804
|
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 [8.7529]
_cell_length_b [20.7551]
_cell_length_c [34.3578]
_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 [6241.7017]
_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 0.2608 1.0
C C1 32 0.0189 0.1056 0.1529 1.0
C C2 32 0.0253 0.1955 0.0599 1.0
C C3 32 0.0287 0.1418 0.8787 1.0
C C4 32 0.0768 0.1581 0.0927 1.0
C C5 32 0.1123 0.2165 0.7504 1.0
C C6 16 0.0000 0.0666 0.5000 1.0
C C7 16 0.0000 0.1360 0.5000 1.0
O O8 32 0.1140 0.2098 0.9450 1.0
O O9 32 0.1182 0.1668 0.5105 1.0
O O10 32 0.1189 0.2087 0.0328 1.0
]
|
[0.222,0.23,0.451,0.467,0.287,0.265,0.658,0.471,0.78,0.609,0.542,0.764,0.514,0.473,0.479,0.742,0.371,0.188,0.794,0.841,1.0,0.846,0.736,0.564,0.304,0.281,0.269,0.267,0.263,0.245,0.213,0.208,0.207,0.189,0.183,0.181,0.175,0.171,0.153,0.152]
|
COD
|
2225126
|
C4H7NaO7
|
data_[Na4H28C16O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9723]
_cell_length_b [7.1457]
_cell_length_c [12.0186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH7C4O7]
_chemical_formula_sum '[Na4 H28 C16 O28]'
_cell_volume [670.1844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0168 0.1071 0.8135 1.0
H H1 4 0.0405 0.7186 0.4094 1.0
H H2 4 0.1864 0.6265 0.1677 1.0
H H3 4 0.2558 0.1856 0.7405 1.0
H H4 4 0.3646 0.0522 0.8314 1.0
H H5 4 0.3650 0.7357 0.4739 1.0
H H6 4 0.4044 0.1897 0.5786 1.0
H H7 4 0.4058 0.7442 0.1778 1.0
C C8 4 0.2673 0.7188 0.9848 1.0
C C9 4 0.2678 0.5045 0.9784 1.0
C C10 4 0.2990 0.7133 0.6156 1.0
C C11 4 0.3033 0.0015 0.1177 1.0
O O12 4 0.1084 0.7099 0.3873 1.0
O O13 4 0.1529 0.0818 0.3911 1.0
O O14 4 0.1623 0.7250 0.1333 1.0
O O15 4 0.1985 0.0887 0.1377 1.0
O O16 4 0.2561 0.0858 0.7765 1.0
O O17 4 0.4034 0.0693 0.5764 1.0
O O18 4 0.4168 0.0752 0.0972 1.0
]
|
[0.373,0.336,0.381,0.577,0.234,0.602,0.336,0.7,0.749,0.602,0.864,0.505,0.545,0.277,0.738,0.364,0.416,0.476,0.666,0.465,1.0,0.635,0.567,0.491,0.485,0.431,0.423,0.406,0.377,0.358,0.354,0.329,0.312,0.307,0.293,0.254,0.246,0.241,0.224,0.22]
|
COD
|
2016027
|
Ca2Ge7O16
|
data_[Ca4Ge14O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4b2]
_cell_length_a [11.3391]
_cell_length_b [11.3391]
_cell_length_c [4.6371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [117]
_chemical_formula_structural [Ca2Ge7O16]
_chemical_formula_sum '[Ca4 Ge14 O32]'
_cell_volume [596.2160]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1651 0.6652 0.0000 1.0
Ge Ge1 8 0.0664 0.1878 0.5104 1.0
Ge Ge2 4 0.1334 0.3666 0.0000 1.0
Ge Ge3 2 0.0000 0.5000 0.5000 1.0
O O4 8 0.0011 0.3840 0.7476 1.0
O O5 8 0.0278 0.2808 0.2252 1.0
O O6 8 0.0680 0.8594 0.6603 1.0
O O7 8 0.1698 0.2347 0.7689 1.0
]
|
[0.35,0.174,0.75,0.678,0.35,0.724,0.672,0.931,0.712,0.738,0.518,0.698,0.361,0.432,0.978,0.891,0.45,0.955,0.441,0.73,1.0,0.777,0.691,0.669,0.616,0.382,0.342,0.315,0.305,0.304,0.296,0.282,0.278,0.277,0.268,0.266,0.265,0.264,0.263,0.261]
|
COD
|
2104882
|
C6H24N6O4SZn
|
data_[Zn2H48C12S2N12O7.9999]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.9696]
_cell_length_b [8.9696]
_cell_length_c [9.5842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Zn2H48C12S2N12O7.9999]
_chemical_formula_sum '[Zn2 H48 C12 S2 N12 O7.9999]'
_cell_volume [667.7788]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.3333 0.6667 0.7500 1.0
H H1 12 0.0358 0.1920 0.8611 1.0
H H2 12 0.0400 0.4340 0.8630 1.0
H H3 12 0.0501 0.2921 0.6298 1.0
H H4 12 0.1670 0.4720 0.9610 1.0
C C5 12 0.1424 0.2953 0.8291 1.0
S S6 2 0.3333 0.6667 0.2500 1.0
N N7 12 0.1424 0.4518 0.8747 1.0
O O8 12 0.2088 0.5626 0.3534 0.3333
O O9 12 0.2220 0.5057 0.1814 0.3333
]
|
[0.206,0.495,0.302,0.22,0.254,0.577,0.475,0.684,0.475,0.811,0.624,0.126,0.446,0.601,0.726,0.624,0.354,0.767,0.831,0.464,1.0,0.664,0.637,0.354,0.351,0.265,0.251,0.251,0.243,0.236,0.236,0.231,0.219,0.215,0.211,0.201,0.199,0.189,0.185,0.181]
|
COD
|
2108876
|
C6H9N3O2
|
data_[H18C12N6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1651]
_cell_length_b [7.2324]
_cell_length_c [9.4957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H9C6N3O2]
_chemical_formula_sum '[H18 C12 N6 O4]'
_cell_volume [352.0287]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0169 0.5658 0.9425 1.0
H H1 2 0.0538 0.1394 0.2260 1.0
H H2 2 0.0729 0.6031 0.4118 1.0
H H3 2 0.1500 0.2702 0.0887 1.0
H H4 2 0.2277 0.7667 0.1866 1.0
H H5 2 0.3101 0.9374 0.7230 1.0
H H6 2 0.3963 0.2908 0.4535 1.0
H H7 2 0.4375 0.2981 0.7524 1.0
H H8 2 0.4702 0.6330 0.8096 1.0
C C9 2 0.0734 0.0300 0.5381 1.0
C C10 2 0.3010 0.9138 0.3833 1.0
C C11 2 0.3698 0.8659 0.2384 1.0
C C12 2 0.3796 0.0360 0.1422 1.0
C C13 2 0.4279 0.8694 0.5157 1.0
C C14 2 0.4466 0.9757 0.9952 1.0
N N15 2 0.0780 0.0153 0.3990 1.0
N N16 2 0.1234 0.1353 0.1271 1.0
N N17 2 0.2792 0.9444 0.6123 1.0
O O18 2 0.2582 0.9476 0.9010 1.0
O O19 2 0.3153 0.4532 0.0159 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
|
2104789
|
C3H7NO2
|
data_[H28C12N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4749]
_cell_length_b [5.5845]
_cell_length_c [11.7210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO2]
_chemical_formula_sum '[H28 C12 N4 O8]'
_cell_volume [358.3646]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0291 0.0946 0.4276 1.0
H H1 4 0.0293 0.4904 0.7399 1.0
H H2 4 0.0611 0.6178 0.1885 1.0
H H3 4 0.0730 0.8242 0.8568 1.0
H H4 4 0.1418 0.0967 0.8547 1.0
H H5 4 0.1493 0.7784 0.1001 1.0
H H6 4 0.1560 0.5158 0.5090 1.0
C C7 4 0.0151 0.9823 0.8393 1.0
C C8 4 0.2019 0.5374 0.5891 1.0
C C9 4 0.2100 0.2064 0.1046 1.0
N N10 4 0.1005 0.6297 0.1151 1.0
O O11 4 0.0186 0.1718 0.1610 1.0
O O12 4 0.1557 0.9555 0.5648 1.0
]
|
[0.384,0.373,0.415,0.415,0.639,0.395,0.44,0.523,0.406,0.523,0.36,0.36,0.447,0.537,0.537,0.363,0.464,0.426,0.426,0.199,1.0,0.967,0.788,0.758,0.729,0.592,0.533,0.517,0.512,0.488,0.487,0.482,0.422,0.415,0.396,0.391,0.336,0.301,0.3,0.288]
|
COD
|
2103426
|
CH7F5N4Zr
|
data_[Zr4H28C4N16F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
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 [Pnma]
_cell_length_a [6.6524]
_cell_length_b [6.9466]
_cell_length_c [16.0497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrH7CN4F5]
_chemical_formula_sum '[Zr4 H28 C4 N16 F20]'
_cell_volume [741.6817]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0604 0.2500 0.2916 1.0
H H1 8 0.2440 0.1600 0.6494 1.0
H H2 4 0.0650 0.2500 0.8320 1.0
H H3 4 0.0790 0.2500 0.0610 1.0
H H4 4 0.1160 0.7500 0.4910 1.0
H H5 4 0.1160 0.7500 0.9850 1.0
H H6 4 0.1460 0.7500 0.3960 1.0
C C7 4 0.1078 0.2500 0.9456 1.0
N N8 4 0.0019 0.2500 0.8754 1.0
N N9 4 0.0113 0.2500 0.0178 1.0
N N10 4 0.1956 0.7500 0.4420 1.0
N N11 4 0.2082 0.7500 0.1210 1.0
F F12 8 0.0539 0.5323 0.2831 1.0
F F13 4 0.0615 0.2500 0.4138 1.0
F F14 4 0.1301 0.7500 0.8169 1.0
F F15 4 0.2472 0.2500 0.1796 1.0
]
|
[0.632,0.469,0.52,0.472,0.596,0.773,0.589,0.617,0.637,0.343,0.304,0.546,0.698,0.693,0.575,0.402,0.513,0.239,0.59,0.661,1.0,0.936,0.88,0.798,0.786,0.765,0.758,0.743,0.684,0.653,0.649,0.583,0.536,0.521,0.509,0.507,0.503,0.503,0.487,0.484]
|
COD
|
2206851
|
C8H18O12U
|
data_[U1H18C8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9140]
_cell_length_b [7.8220]
_cell_length_c [8.2110]
_cell_angle_alpha [95.0000]
_cell_angle_beta [113.7400]
_cell_angle_gamma [99.7900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [UH18(C2O3)4]
_chemical_formula_sum '[U1 H18 C8 O12]'
_cell_volume [394.5613]
_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
[
U U0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0360 0.3620 0.3870 1.0
H H2 2 0.0640 0.2830 0.2460 1.0
H H3 2 0.1300 0.3594 0.7705 1.0
H H4 2 0.1605 0.4471 0.9609 1.0
H H5 2 0.2048 0.9748 0.6319 1.0
H H6 2 0.2170 0.9940 0.2720 1.0
H H7 2 0.2897 0.3048 0.9455 1.0
H H8 2 0.3077 0.9361 0.8294 1.0
H H9 2 0.4512 0.0538 0.7563 1.0
C C10 2 0.0257 0.8012 0.1181 1.0
C C11 2 0.1547 0.3402 0.8904 1.0
C C12 2 0.3331 0.9539 0.7248 1.0
C C13 2 0.3881 0.7945 0.6580 1.0
O O14 2 0.0829 0.8165 0.9981 1.0
O O15 2 0.1184 0.3471 0.3538 1.0
O O16 2 0.1202 0.9113 0.2740 1.0
O O17 2 0.2500 0.6499 0.5881 1.0
O O18 2 0.4226 0.2003 0.3289 1.0
O O19 2 0.4526 0.5990 0.3071 1.0
]
|
[0.276,0.273,0.398,0.477,0.169,0.339,0.414,0.447,0.492,0.404,0.368,0.213,0.503,0.44,0.133,0.451,0.228,0.463,0.439,0.432,1.0,0.655,0.647,0.631,0.619,0.589,0.587,0.574,0.57,0.564,0.556,0.549,0.528,0.512,0.507,0.488,0.483,0.477,0.469,0.443]
|
COD
|
1560911
|
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 [8.7120]
_cell_length_b [8.9360]
_cell_length_c [12.9800]
_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 [1010.4986]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2771 0.1899 0.4999 1.0
P P1 4 0.0029 0.0004 0.3276 1.0
P P2 4 0.2352 0.5482 0.3346 1.0
P P3 4 0.2381 0.5500 0.6645 1.0
P P4 4 0.3151 0.7450 0.9990 1.0
P P5 4 0.4996 0.5020 0.7981 1.0
O O6 4 0.0785 0.1234 0.3847 1.0
O O7 4 0.0855 0.1143 0.6188 1.0
O O8 4 0.1095 0.5841 0.2545 1.0
O O9 4 0.1183 0.5791 0.7501 1.0
O O10 4 0.2123 0.6876 0.4048 1.0
O O11 4 0.2174 0.6891 0.5922 1.0
O O12 4 0.2277 0.0930 0.8852 1.0
O O13 4 0.2279 0.0974 0.1117 1.0
O O14 4 0.2901 0.5821 0.0028 1.0
O O15 4 0.3827 0.5877 0.7222 1.0
O O16 4 0.3980 0.5840 0.2845 1.0
O O17 4 0.4131 0.1178 0.3546 1.0
O O18 4 0.4141 0.1152 0.6515 1.0
O O19 4 0.4693 0.6883 0.5065 1.0
]
|
[0.273,0.568,0.464,0.521,0.669,0.669,0.63,0.701,0.47,0.651,0.47,0.887,0.887,0.674,0.379,0.605,0.26,0.968,0.665,0.665,1.0,0.766,0.695,0.663,0.564,0.549,0.527,0.502,0.453,0.451,0.451,0.426,0.415,0.402,0.394,0.387,0.386,0.372,0.369,0.364]
|
COD
|
2205202
|
H16N2O16P4Zn
|
data_[Zn1P4H16N2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
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 [7.0074]
_cell_length_b [7.3390]
_cell_length_c [7.7960]
_cell_angle_alpha [81.2400]
_cell_angle_beta [71.0800]
_cell_angle_gamma [88.1500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnP4H16(NO8)2]
_chemical_formula_sum '[Zn1 P4 H16 N2 O16]'
_cell_volume [374.7792]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.5000 0.0000 1.0
P P1 2 0.1561 0.7411 0.2562 1.0
P P2 2 0.2582 0.2105 0.7441 1.0
H H3 2 0.1020 0.7050 0.6662 1.0
H H4 2 0.1180 0.8050 0.7960 1.0
H H5 2 0.2260 0.9780 0.0610 1.0
H H6 2 0.3370 0.3780 0.1720 1.0
H H7 2 0.3790 0.1810 0.1840 1.0
H H8 2 0.4080 0.2850 0.3199 1.0
H H9 2 0.4480 0.7310 0.4120 1.0
H H10 2 0.4548 0.6850 0.8690 1.0
N N11 2 0.4171 0.2899 0.2020 1.0
O O12 2 0.0560 0.7172 0.7782 1.0
O O13 2 0.0814 0.2336 0.6537 1.0
O O14 2 0.1912 0.6185 0.1113 1.0
O O15 2 0.2283 0.6708 0.4143 1.0
O O16 2 0.2456 0.0158 0.8426 1.0
O O17 2 0.2489 0.3567 0.8603 1.0
O O18 2 0.2490 0.9354 0.1662 1.0
O O19 2 0.4409 0.2373 0.5654 1.0
]
|
[0.384,0.31,0.205,0.327,0.286,0.416,0.583,0.535,0.507,0.521,0.356,0.476,0.605,0.285,0.559,0.751,0.886,0.273,0.28,0.64,1.0,0.977,0.937,0.774,0.64,0.556,0.531,0.502,0.501,0.495,0.493,0.47,0.446,0.442,0.435,0.42,0.42,0.416,0.415,0.414]
|
COD
|
2200040
|
C3H3NO2S
|
data_[H24.0C24S8N8O16]
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 [7.2926]
_cell_length_b [9.3642]
_cell_length_c [13.1208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H3C3SNO2]
_chemical_formula_sum '[H24.0 C24 S8 N8 O16]'
_cell_volume [896.0111]
_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 0.0507 0.1632 0.2323 0.9
H H1 8 0.0624 0.0773 0.4617 0.1
H H2 8 0.0701 0.5342 0.5837 1.0
H H3 8 0.1269 0.6004 0.2105 0.9
H H4 8 0.2411 0.1373 0.4040 0.1
C C5 8 0.0243 0.6692 0.2050 0.9
C C6 8 0.0746 0.2016 0.9601 1.0
C C7 8 0.0963 0.6813 0.6905 1.0
C C8 8 0.1080 0.1525 0.4151 0.1
S S9 8 0.0163 0.6465 0.2072 0.1
S S10 8 0.1167 0.1296 0.4081 0.9
N N11 8 0.0373 0.6213 0.6012 1.0
O O12 8 0.1363 0.1606 0.0415 1.0
O O13 8 0.1947 0.6205 0.7510 1.0
]
|
[0.64,0.647,0.415,0.428,0.301,0.555,0.657,0.612,0.702,0.883,0.663,0.999,0.578,0.291,0.516,0.459,0.633,0.905,0.371,0.65,1.0,0.873,0.711,0.677,0.662,0.648,0.548,0.516,0.512,0.496,0.462,0.451,0.45,0.45,0.449,0.445,0.438,0.417,0.414,0.404]
|
COD
|
2228060
|
C8H6Cs3N8NaO3Pt2
|
data_[Cs12Na4H24Pt8C32N32O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
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 [17.4090]
_cell_length_b [7.2190]
_cell_length_c [18.3921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3NaH6Pt2C8N8O3]
_chemical_formula_sum '[Cs12 Na4 H24 Pt8 C32 N32 O12]'
_cell_volume [2043.5615]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1120 0.2322 0.4822 1.0
Cs Cs1 4 0.0000 0.1875 0.7500 1.0
Na Na2 4 0.2500 0.2500 0.0000 1.0
H H3 8 0.0310 0.3020 0.2927 1.0
H H4 8 0.0700 0.2890 0.9600 1.0
H H5 8 0.1090 0.2130 0.0400 1.0
Pt Pt6 8 0.2369 0.4834 0.7443 1.0
C C7 8 0.1120 0.4755 0.6605 1.0
C C8 8 0.1390 0.0200 0.1703 1.0
C C9 8 0.2026 0.4847 0.8330 1.0
C C10 8 0.2264 0.0128 0.3436 1.0
N N11 8 0.0407 0.4634 0.6146 1.0
N N12 8 0.0685 0.0232 0.1211 1.0
N N13 8 0.1834 0.4845 0.8851 1.0
N N14 8 0.2045 0.0061 0.3931 1.0
O O15 8 0.1138 0.2401 0.9972 1.0
O O16 4 0.0000 0.2424 0.2500 1.0
]
|
[0.814,0.612,0.665,0.243,0.495,0.257,0.461,0.48,0.303,0.629,0.898,0.349,0.855,0.576,0.853,0.529,0.433,0.666,0.612,0.543,1.0,0.869,0.559,0.556,0.482,0.461,0.403,0.379,0.372,0.335,0.334,0.277,0.273,0.272,0.265,0.222,0.208,0.202,0.186,0.173]
|
COD
|
2200381
|
Ce2Rh15Si7
|
data_[Ce4Si14Rh30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [8.8180]
_cell_length_b [8.8180]
_cell_length_c [8.8180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ce2Si7Rh15]
_chemical_formula_sum '[Ce4 Si14 Rh30]'
_cell_volume [685.6623]
_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
[
Ce Ce0 3 0.0000 0.0000 0.5000 1.0
Ce Ce1 1 0.5000 0.5000 0.5000 1.0
Si Si2 8 0.2130 0.2130 0.2130 1.0
Si Si3 6 0.1345 0.5000 0.5000 1.0
Rh Rh4 12 0.0000 0.3234 0.3234 1.0
Rh Rh5 12 0.2621 0.2621 0.5000 1.0
Rh Rh6 6 0.0000 0.0000 0.2241 1.0
]
|
[0.454,0.658,0.391,0.469,0.702,0.828,0.483,0.338,0.985,0.797,0.374,0.917,0.838,0.887,0.497,0.692,0.524,0.787,0.756,0.937,1.0,0.392,0.332,0.314,0.285,0.262,0.226,0.195,0.193,0.141,0.111,0.093,0.076,0.075,0.062,0.06,0.057,0.055,0.054,0.048]
|
COD
|
2212403
|
Cl3GaH15N5
|
data_[Ga4H60N20Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.4480]
_cell_length_b [10.5180]
_cell_length_c [6.7500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GaH15N5Cl3]
_chemical_formula_sum '[Ga4 H60 N20 Cl12]'
_cell_volume [954.7609]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.1047 0.2500 0.1823 1.0
H H1 8 0.0270 0.6920 0.5930 1.0
H H2 8 0.0470 0.0240 0.2070 1.0
H H3 8 0.1130 0.0270 0.0740 1.0
H H4 8 0.1450 0.0220 0.2490 1.0
H H5 8 0.1980 0.1940 0.8790 1.0
H H6 8 0.2150 0.1890 0.4660 1.0
H H7 4 0.0330 0.2500 0.5280 1.0
H H8 4 0.2230 0.7500 0.8420 1.0
H H9 4 0.2380 0.7500 0.4940 1.0
N N10 8 0.1027 0.0547 0.1783 1.0
N N11 4 0.0042 0.2500 0.4150 1.0
N N12 4 0.2066 0.2500 0.9519 1.0
N N13 4 0.2209 0.2500 0.3846 1.0
Cl Cl14 8 0.1476 0.5021 0.6634 1.0
Cl Cl15 4 0.0281 0.7500 0.0518 1.0
]
|
[0.379,0.47,0.358,0.624,0.797,0.308,0.664,0.119,0.609,0.604,0.798,0.207,0.637,0.483,0.568,0.616,0.51,0.813,0.343,0.33,1.0,0.325,0.265,0.258,0.226,0.2,0.191,0.189,0.17,0.166,0.164,0.142,0.141,0.139,0.133,0.132,0.131,0.126,0.124,0.123]
|
COD
|
2202651
|
C5H10N2O2
|
data_[H40C20N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [10.8520]
_cell_length_b [10.8520]
_cell_length_c [5.9751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [H10C5(NO)2]
_chemical_formula_sum '[H40 C20 N8 O8]'
_cell_volume [703.6631]
_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 0.0040 0.2520 0.9030 1.0
H H1 8 0.0640 0.3510 0.0530 1.0
H H2 8 0.0650 0.6220 0.9430 1.0
H H3 8 0.1100 0.8830 0.5760 1.0
H H4 8 0.2370 0.2440 0.6210 1.0
C C5 8 0.0163 0.6857 0.0134 1.0
C C6 8 0.0802 0.7411 0.2091 1.0
C C7 4 0.2149 0.7149 0.2500 1.0
N N8 8 0.0287 0.8147 0.3480 1.0
O O9 8 0.0943 0.1610 0.2923 1.0
]
|
[0.38,0.288,0.515,0.262,0.357,0.181,0.128,0.392,0.37,0.288,0.32,0.257,0.262,0.905,0.502,0.587,0.549,0.444,0.246,0.669,1.0,0.788,0.751,0.664,0.642,0.535,0.42,0.276,0.27,0.229,0.224,0.224,0.223,0.209,0.207,0.187,0.172,0.171,0.159,0.147]
|
COD
|
4326667
|
O3Sc2
|
data_[Sc32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [9.8545]
_cell_length_b [9.8545]
_cell_length_c [9.8545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Sc2O3]
_chemical_formula_sum '[Sc32 O48]'
_cell_volume [956.9820]
_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 24 0.0000 0.2500 0.4686 1.0
Sc Sc1 8 0.2500 0.2500 0.2500 1.0
O O2 48 0.1078 0.1552 0.6230 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
|
2200466
|
C7H7Br5
|
data_[H28C28Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7650]
_cell_length_b [13.8220]
_cell_length_c [12.1140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7Br5]
_chemical_formula_sum '[H28 C28 Br20]'
_cell_volume [1128.5560]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0099 0.2089 0.6644 1.0
H H1 4 0.1580 0.5767 0.9518 1.0
H H2 4 0.1799 0.7467 0.4041 1.0
H H3 4 0.2193 0.7304 0.2041 1.0
H H4 4 0.2399 0.0060 0.2675 1.0
H H5 4 0.4696 0.1606 0.7665 1.0
H H6 4 0.4934 0.5535 0.8600 1.0
C C7 4 0.1331 0.7048 0.8501 1.0
C C8 4 0.1403 0.5443 0.7763 1.0
C C9 4 0.1545 0.6181 0.6852 1.0
C C10 4 0.2041 0.6022 0.8831 1.0
C C11 4 0.2389 0.7093 0.7461 1.0
C C12 4 0.4354 0.6148 0.8817 1.0
C C13 4 0.4579 0.6892 0.7921 1.0
Br Br14 4 0.0938 0.1563 0.8965 1.0
Br Br15 4 0.1130 0.5185 0.2119 1.0
Br Br16 4 0.3212 0.5688 0.5732 1.0
Br Br17 4 0.4214 0.1874 0.1631 1.0
Br Br18 4 0.4571 0.1482 0.4667 1.0
]
|
[0.298,0.27,0.539,0.359,0.628,0.369,0.618,0.327,0.889,0.284,0.87,0.466,0.504,0.331,0.706,0.679,0.622,0.44,0.771,0.509,1.0,0.757,0.756,0.726,0.705,0.587,0.554,0.462,0.454,0.43,0.405,0.377,0.271,0.258,0.256,0.238,0.218,0.188,0.186,0.185]
|
COD
|
2214723
|
C6H10Br4N2Tl
|
data_[Tl2H20C12Br8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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/m]
_cell_length_a [6.7470]
_cell_length_b [14.6689]
_cell_length_c [6.9651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlH10C6(Br2N)2]
_chemical_formula_sum '[Tl2 H20 C12 Br8 N4]'
_cell_volume [689.3434]
_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
[
Tl Tl0 2 0.1991 0.2500 0.2809 1.0
H H1 4 0.2139 0.5663 0.4959 1.0
H H2 4 0.2798 0.0285 0.7438 1.0
H H3 4 0.2845 0.6416 0.2152 1.0
H H4 4 0.4111 0.5805 0.0770 1.0
H H5 4 0.4892 0.1618 0.8133 1.0
C C6 4 0.3718 0.0176 0.6470 1.0
C C7 4 0.4124 0.6147 0.1946 1.0
C C8 4 0.4580 0.5558 0.3492 1.0
Br Br9 4 0.0727 0.1056 0.1172 1.0
Br Br10 2 0.0840 0.2500 0.6292 1.0
Br Br11 2 0.4247 0.7500 0.7430 1.0
N N12 4 0.3273 0.5396 0.4973 1.0
]
|
[0.924,0.327,0.479,0.315,0.134,0.203,0.588,0.76,0.76,0.583,0.601,0.78,0.622,0.462,0.547,0.633,0.938,0.402,0.817,0.247,1.0,0.851,0.679,0.528,0.519,0.442,0.404,0.402,0.385,0.369,0.368,0.353,0.308,0.298,0.264,0.26,0.257,0.252,0.245,0.236]
|
COD
|
2243558
|
C3H5KO2
|
data_[K2H10C6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.9070]
_cell_length_b [5.7872]
_cell_length_c [11.3170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KH5C3O2]
_chemical_formula_sum '[K2 H10 C6 O4]'
_cell_volume [255.2513]
_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 0.2535 0.7500 0.4074 1.0
H H1 4 0.0620 0.1573 0.1745 0.5
H H2 4 0.1311 0.5325 0.1411 0.5
H H3 4 0.1480 0.5361 0.9590 0.5
H H4 4 0.2563 0.0880 0.8443 0.5
H H5 4 0.3104 0.6592 0.8640 0.5
C C6 4 0.1000 0.5210 0.8750 0.5
C C7 2 0.1418 0.7500 0.8173 1.0
C C8 2 0.2293 0.7500 0.6884 1.0
O O9 4 0.2622 0.5584 0.6388 1.0
]
|
[0.306,0.352,0.517,0.46,0.324,0.499,0.532,0.555,0.274,0.52,0.592,0.422,0.314,0.474,0.615,0.715,0.458,0.499,0.519,0.443,1.0,0.778,0.578,0.427,0.411,0.383,0.381,0.354,0.316,0.31,0.303,0.276,0.251,0.24,0.235,0.234,0.229,0.224,0.201,0.198]
|
COD
|
2224992
|
CH6ClCrN3O3
|
data_[Cr4H24C4N12Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9708]
_cell_length_b [7.5302]
_cell_length_c [14.7085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CrH6CN3ClO3]
_chemical_formula_sum '[Cr4 H24 C4 N12 Cl4 O12]'
_cell_volume [661.3135]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.1164 0.7500 0.1465 1.0
H H1 8 0.0600 0.0026 0.3789 1.0
H H2 8 0.2180 0.6568 0.6953 1.0
H H3 8 0.2210 0.0981 0.4289 1.0
C C4 4 0.0213 0.2500 0.3697 1.0
N N5 8 0.1114 0.0972 0.3962 1.0
N N6 4 0.1573 0.7500 0.6845 1.0
Cl Cl7 4 0.0774 0.2500 0.9815 1.0
O O8 8 0.0515 0.5727 0.2017 1.0
O O9 4 0.1222 0.2500 0.6173 1.0
]
|
[0.262,0.841,0.377,0.448,0.25,0.537,0.566,0.489,0.269,0.719,0.316,0.383,0.332,0.761,0.69,0.598,0.641,0.407,0.69,0.34,1.0,0.764,0.625,0.561,0.558,0.543,0.499,0.379,0.374,0.369,0.367,0.357,0.355,0.348,0.341,0.335,0.309,0.3,0.289,0.279]
|
COD
|
2238114
|
C11H5I2N
|
data_[H20C44I8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.2677]
_cell_length_b [14.9344]
_cell_length_c [16.8141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C11I2N]
_chemical_formula_sum '[H20 C44 I8 N4]'
_cell_volume [1062.1382]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0491 0.6419 0.9982 1.0
H H1 4 0.1255 0.0352 0.7856 1.0
H H2 4 0.2343 0.0286 0.5540 1.0
H H3 4 0.3067 0.5206 0.1788 1.0
H H4 4 0.3232 0.7409 0.9380 1.0
C C5 4 0.0450 0.6340 0.9420 1.0
C C6 4 0.0646 0.0665 0.7368 1.0
C C7 4 0.1262 0.6409 0.7577 1.0
C C8 4 0.1306 0.0621 0.5908 1.0
C C9 4 0.1786 0.0314 0.6696 1.0
C C10 4 0.2167 0.6965 0.9041 1.0
C C11 4 0.2271 0.6737 0.6873 1.0
C C12 4 0.2534 0.7027 0.8234 1.0
C C13 4 0.4063 0.7477 0.2057 1.0
C C14 4 0.4215 0.7306 0.2884 1.0
C C15 4 0.4563 0.1934 0.3502 1.0
I I16 4 0.1218 0.6203 0.5732 1.0
I I17 4 0.3700 0.1187 0.1537 1.0
N N18 4 0.3472 0.1485 0.3952 1.0
]
|
[0.265,0.326,0.247,0.365,0.505,0.34,0.542,0.602,0.282,0.515,0.504,0.341,0.552,0.707,0.338,0.403,0.457,0.31,0.589,0.518,1.0,0.805,0.788,0.573,0.565,0.564,0.543,0.53,0.507,0.48,0.466,0.466,0.435,0.411,0.406,0.394,0.391,0.381,0.366,0.358]
|
COD
|
3500070
|
C5H4BrNO
|
data_[H32C40Br8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1602]
_cell_length_b [9.0351]
_cell_length_c [11.5554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C5BrNO]
_chemical_formula_sum '[H32 C40 Br8 N8 O8]'
_cell_volume [1175.4398]
_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 0.0426 0.4490 0.1188 1.0
H H1 8 0.0665 0.2243 0.6450 1.0
H H2 8 0.1543 0.4686 0.3517 1.0
H H3 8 0.1820 0.2330 0.8700 1.0
C C4 8 0.1221 0.4138 0.1664 1.0
C C5 8 0.1459 0.8111 0.1924 1.0
C C6 8 0.1711 0.3488 0.0928 1.0
C C7 8 0.1879 0.4256 0.3041 1.0
C C8 8 0.1937 0.1263 0.6245 1.0
Br Br9 8 0.1014 0.1086 0.4343 1.0
N N10 8 0.2139 0.2002 0.8303 1.0
O O11 8 0.1163 0.3354 0.9666 1.0
]
|
[0.725,0.856,0.645,0.688,0.857,0.79,0.542,0.681,0.946,0.647,0.416,0.545,0.721,0.843,0.808,0.328,0.907,0.63,0.375,0.423,1.0,0.922,0.809,0.677,0.626,0.569,0.487,0.481,0.478,0.472,0.464,0.408,0.399,0.391,0.368,0.352,0.335,0.335,0.335,0.333]
|
COD
|
2219575
|
C10H6ClNO2
|
data_[H24C40N4Cl4O8]
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 [10.6504]
_cell_length_b [3.8589]
_cell_length_c [22.0308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C10NClO2]
_chemical_formula_sum '[H24 C40 N4 Cl4 O8]'
_cell_volume [889.5765]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0852 0.2130 0.8081 1.0
H H1 4 0.0899 0.1343 0.7040 1.0
H H2 4 0.1336 0.1138 0.0273 1.0
H H3 4 0.3524 0.1958 0.5427 1.0
H H4 4 0.4237 0.7252 0.8532 1.0
H H5 4 0.4266 0.6459 0.7492 1.0
C C6 4 0.1462 0.5170 0.4333 1.0
C C7 4 0.1537 0.0996 0.7961 1.0
C C8 4 0.1564 0.0526 0.7341 1.0
C C9 4 0.1852 0.1099 0.9976 1.0
C C10 4 0.2542 0.5240 0.3404 1.0
C C11 4 0.2590 0.6168 0.2173 1.0
C C12 4 0.3057 0.2167 0.0060 1.0
C C13 4 0.3538 0.1740 0.9472 1.0
C C14 4 0.3567 0.6933 0.3233 1.0
C C15 4 0.3585 0.7399 0.2613 1.0
N N16 4 0.2517 0.0323 0.9045 1.0
Cl Cl17 4 0.2634 0.6828 0.1397 1.0
O O18 4 0.0458 0.6461 0.4089 1.0
O O19 4 0.4577 0.2468 0.9362 1.0
]
|
[0.523,0.535,0.34,0.28,0.544,0.294,0.598,0.28,0.112,0.824,0.653,0.616,0.824,0.378,0.858,0.54,0.561,0.85,0.315,0.664,1.0,0.852,0.802,0.799,0.771,0.51,0.374,0.304,0.278,0.274,0.248,0.212,0.204,0.184,0.179,0.165,0.162,0.159,0.158,0.145]
|
COD
|
2002995
|
C8H18CdO11
|
data_[Cd4H56C32O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [7.3040]
_cell_length_b [9.9810]
_cell_length_c [19.9560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [CdH14C8O11]
_chemical_formula_sum '[Cd4 H56 C32 O44]'
_cell_volume [1454.8168]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2500 0.0000 0.1022 1.0
H H1 8 0.0070 0.4690 0.6145 1.0
H H2 8 0.0840 0.2020 0.8360 1.0
H H3 8 0.0860 0.0960 0.4364 1.0
H H4 8 0.1040 0.3360 0.4294 1.0
H H5 8 0.1090 0.0990 0.3699 1.0
H H6 8 0.1830 0.3390 0.1950 1.0
H H7 8 0.2220 0.2600 0.7940 1.0
C C8 8 0.0046 0.4817 0.5687 1.0
C C9 8 0.0601 0.3993 0.4577 1.0
C C10 8 0.0656 0.3795 0.5267 1.0
C C11 8 0.1353 0.2494 0.5556 1.0
O O12 8 0.0480 0.0635 0.3989 1.0
O O13 8 0.1443 0.2363 0.6187 1.0
O O14 8 0.1781 0.3747 0.2239 1.0
O O15 8 0.1825 0.1562 0.5172 1.0
O O16 8 0.1919 0.1894 0.8140 1.0
O O17 8 0.2220 0.0032 0.7152 0.5
]
|
[0.449,0.504,0.221,0.515,0.359,0.469,0.425,0.593,0.505,0.58,0.435,0.343,0.435,0.524,0.509,0.298,0.098,0.271,0.194,0.504,1.0,0.972,0.885,0.859,0.775,0.717,0.675,0.664,0.662,0.648,0.644,0.644,0.62,0.605,0.553,0.552,0.507,0.506,0.504,0.502]
|
COD
|
2230973
|
MnS17U8
|
data_[U16Mn2S34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3549]
_cell_length_b [8.3893]
_cell_length_c [10.4927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [U8MnS17]
_chemical_formula_sum '[U16 Mn2 S34]'
_cell_volume [1151.3330]
_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
[
U U0 8 0.0582 0.2445 0.7037 1.0
U U1 4 0.1829 0.5000 0.0203 1.0
U U2 4 0.2044 0.0000 0.4568 1.0
Mn Mn3 2 0.0000 0.0000 0.0000 1.0
S S4 8 0.1273 0.3047 0.4687 1.0
S S5 8 0.1358 0.1938 0.9651 1.0
S S6 4 0.0211 0.5000 0.1694 1.0
S S7 4 0.0598 0.0000 0.2314 1.0
S S8 4 0.1970 0.5000 0.7537 1.0
S S9 4 0.2086 0.0000 0.7197 1.0
S S10 2 0.0000 0.0000 0.5000 1.0
]
|
[0.575,0.844,0.388,0.323,0.303,0.965,0.711,0.323,0.523,0.444,0.91,0.428,0.489,0.9,0.51,0.541,0.963,0.966,0.513,0.902,1.0,0.447,0.441,0.421,0.399,0.397,0.349,0.347,0.311,0.301,0.291,0.289,0.261,0.256,0.253,0.252,0.252,0.247,0.238,0.237]
|
COD
|
2312275
|
CdCu2S4Si
|
data_[Cd2Cu4Si2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.6085]
_cell_length_b [6.4807]
_cell_length_c [6.2492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CdCu2SiS4]
_chemical_formula_sum '[Cd2 Cu4 Si2 S8]'
_cell_volume [308.1413]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.3476 0.8728 1.0
Cu Cu1 4 0.2478 0.1767 0.3670 1.0
Si Si2 2 0.0000 0.6804 0.3742 1.0
S S3 4 0.2241 0.8385 0.4983 1.0
S S4 2 0.0000 0.3642 0.4680 1.0
S S5 2 0.0000 0.7045 0.0337 1.0
]
|
[0.571,0.656,0.26,0.504,0.536,0.536,0.504,0.353,0.635,0.306,0.716,0.635,0.716,0.763,0.333,0.377,0.763,0.377,0.861,0.861,1.0,0.908,0.704,0.574,0.561,0.551,0.546,0.467,0.462,0.456,0.417,0.412,0.387,0.364,0.345,0.338,0.333,0.322,0.303,0.299]
|
COD
|
2220988
|
C8H8F2
|
data_[H16C16F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1886]
_cell_length_b [5.0152]
_cell_length_c [11.6826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C4F]
_chemical_formula_sum '[H16 C16 F4]'
_cell_volume [323.8226]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0129 0.1563 0.8282 0.633
H H1 4 0.0855 0.1400 0.7726 0.367
H H2 4 0.1864 0.5505 0.4224 0.633
H H3 4 0.1890 0.1590 0.5690 1.0
H H4 4 0.2683 0.5709 0.3631 0.367
H H5 4 0.4750 0.7050 0.1820 1.0
C C6 4 0.1735 0.0845 0.8613 1.0
C C7 4 0.3240 0.0844 0.5364 1.0
C C8 4 0.3425 0.1998 0.4330 1.0
C C9 4 0.4836 0.6184 0.1045 1.0
F F10 4 0.1891 0.5267 0.2728 0.633
F F11 4 0.0213 0.0151 0.8992 0.367
]
|
[0.326,0.218,0.618,0.34,0.322,0.259,0.568,0.276,0.395,0.445,0.725,0.677,0.398,0.475,0.804,0.531,0.842,0.439,0.584,0.56,1.0,0.588,0.24,0.229,0.224,0.2,0.168,0.159,0.157,0.141,0.137,0.132,0.118,0.114,0.109,0.104,0.098,0.098,0.095,0.094]
|
COD
|
2008611
|
C12H24INaO6
|
data_[Na3H72C36I3O18]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.8265]
_cell_length_b [10.8265]
_cell_length_c [12.4721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [NaH24C12IO6]
_chemical_formula_sum '[Na3 H72 C36 I3 O18]'
_cell_volume [1266.0477]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.5000 1.0
H H1 18 0.0020 0.5100 0.8190 1.0
H H2 18 0.0063 0.1367 0.7427 1.0
H H3 18 0.0153 0.2817 0.7157 1.0
H H4 18 0.0350 0.2730 0.2320 1.0
C C5 18 0.0158 0.4895 0.8909 1.0
C C6 18 0.0439 0.8188 0.2864 1.0
I I7 3 0.0000 0.0000 0.0000 1.0
O O8 18 0.0783 0.8676 0.3948 1.0
]
|
[0.225,0.264,0.322,0.391,0.237,0.427,0.416,0.587,0.335,0.491,0.367,0.504,0.52,0.416,0.427,0.628,0.414,0.551,0.726,0.182,1.0,0.81,0.505,0.495,0.467,0.458,0.447,0.367,0.364,0.359,0.349,0.341,0.339,0.314,0.303,0.303,0.296,0.26,0.258,0.249]
|
COD
|
2242954
|
C3H4O3
|
data_[H16C12O12]
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 [10.7486]
_cell_length_b [5.1925]
_cell_length_c [6.8302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4(CO)3]
_chemical_formula_sum '[H16 C12 O12]'
_cell_volume [376.4487]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0389 0.6478 0.1594 1.0
H H1 4 0.0940 0.6245 0.3880 1.0
H H2 4 0.1499 0.6686 0.7550 1.0
H H3 4 0.4903 0.1800 0.8883 1.0
C C4 4 0.1146 0.6595 0.2572 1.0
C C5 4 0.2085 0.0327 0.7103 1.0
C C6 4 0.3396 0.0155 0.8400 1.0
O O7 4 0.1882 0.1949 0.5825 1.0
O O8 4 0.3632 0.6567 0.4617 1.0
O O9 4 0.4167 0.1963 0.8019 1.0
]
|
[0.465,0.429,0.809,0.62,0.826,0.429,0.376,0.777,0.856,0.426,0.62,0.854,0.756,0.483,0.544,0.384,0.469,0.465,0.185,0.919,1.0,0.599,0.444,0.42,0.414,0.354,0.304,0.213,0.188,0.184,0.18,0.175,0.174,0.141,0.14,0.136,0.13,0.123,0.123,0.119]
|
COD
|
2103680
|
C8H12CuN6O8
|
data_[Cu2H24C16N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5358]
_cell_length_b [14.1050]
_cell_length_c [7.1658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH12C8(N3O4)2]
_chemical_formula_sum '[Cu2 H24 C16 N12 O16]'
_cell_volume [694.0576]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.5000 1.0
H H1 4 0.0330 0.6170 0.7800 1.0
H H2 4 0.0870 0.6960 0.1500 1.0
H H3 4 0.1420 0.5470 0.7630 1.0
H H4 4 0.3750 0.1650 0.9430 1.0
H H5 4 0.3850 0.0630 0.5590 1.0
H H6 4 0.4510 0.6950 0.9520 1.0
C C7 4 0.0413 0.1962 0.3916 1.0
C C8 4 0.3147 0.2199 0.9443 1.0
C C9 4 0.3329 0.1179 0.5257 1.0
C C10 4 0.4285 0.2001 0.5176 1.0
N N11 4 0.1213 0.2221 0.8780 1.0
N N12 4 0.1397 0.1162 0.4658 1.0
N N13 4 0.2672 0.5499 0.4848 1.0
O O14 4 0.1170 0.5770 0.8502 1.0
O O15 4 0.2541 0.0115 0.1024 1.0
O O16 4 0.2676 0.6351 0.5284 1.0
O O17 4 0.2808 0.5260 0.3227 1.0
]
|
[0.303,0.285,0.718,0.288,0.212,0.07,0.572,0.561,0.329,0.847,0.443,0.592,0.859,0.174,0.258,0.437,0.536,0.865,0.386,0.643,1.0,0.741,0.619,0.498,0.461,0.378,0.366,0.328,0.325,0.316,0.298,0.296,0.275,0.27,0.269,0.262,0.228,0.228,0.206,0.205]
|
COD
|
7036112
|
CsEuMo2O8
|
data_[Cs2Eu2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Eu 1.2000 1.8500 1.1985
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.5255]
_cell_length_b [5.0886]
_cell_length_c [8.0901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CsEu(MoO4)2]
_chemical_formula_sum '[Cs2 Eu2 Mo4 O16]'
_cell_volume [392.0939]
_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
[
Cs Cs0 2 0.5000 0.0002 0.7500 1.0
Eu Eu1 2 0.0000 0.0444 0.7500 1.0
Mo Mo2 4 0.1966 0.4732 0.0038 1.0
O O3 4 0.0690 0.2569 0.4967 1.0
O O4 4 0.1868 0.2130 0.2044 1.0
O O5 4 0.1932 0.2287 0.8903 1.0
O O6 4 0.3640 0.3164 0.5103 1.0
]
|
[0.242,0.411,0.515,0.515,0.6,0.6,0.419,0.661,0.493,0.446,0.547,0.446,0.429,0.875,0.876,0.875,0.828,0.828,0.711,0.711,1.0,0.755,0.567,0.481,0.47,0.415,0.397,0.361,0.36,0.338,0.324,0.306,0.271,0.254,0.24,0.228,0.227,0.217,0.193,0.187]
|
COD
|
2243890
|
H12LiNa3O14S2
|
data_[Na18Li6H72S12O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.3876]
_cell_length_b [8.3876]
_cell_length_c [30.0480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Na3LiH12(SO7)2]
_chemical_formula_sum '[Na18 Li6 H72 S12 O84]'
_cell_volume [1830.7187]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 18 0.0308 0.2650 0.5606 1.0
Li Li1 6 0.0000 0.0000 0.3210 1.0
H H2 18 0.0173 0.3437 0.7686 1.0
H H3 18 0.0427 0.2803 0.3527 1.0
H H4 18 0.1060 0.3630 0.9880 1.0
H H5 18 0.1433 0.6887 0.2946 1.0
S S6 6 0.0000 0.0000 0.2099 1.0
S S7 6 0.0000 0.0000 0.4589 1.0
O O8 18 0.0592 0.1879 0.9423 1.0
O O9 18 0.1235 0.6960 0.2685 1.0
O O10 18 0.1451 0.7162 0.5102 1.0
O O11 18 0.1790 0.0300 0.1928 1.0
O O12 6 0.0000 0.0000 0.0080 1.0
O O13 6 0.0000 0.0000 0.2582 1.0
]
|
[0.467,0.743,0.425,0.952,0.665,0.804,0.927,0.954,0.909,0.518,0.661,0.999,0.935,0.723,0.914,0.611,0.611,0.646,0.906,0.826,1.0,0.701,0.697,0.681,0.61,0.57,0.565,0.4,0.397,0.368,0.367,0.363,0.353,0.329,0.324,0.322,0.319,0.299,0.297,0.293]
|
COD
|
2235527
|
As3Co2Na3O11
|
data_[Na12.0Co8As12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4840]
_cell_length_b [16.3090]
_cell_length_c [6.5310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Co2As3O11]
_chemical_formula_sum '[Na12.0 Co8 As12 O44]'
_cell_volume [963.1635]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2250 0.1686 0.6170 0.28
Na Na1 8 0.1740 0.1692 0.5940 0.72
Na Na2 4 0.0210 0.5000 0.0540 0.06
Na Na3 4 0.0488 0.5000 0.2908 0.94
Co Co4 4 0.0000 0.1780 0.0000 1.0
Co Co5 4 0.2014 0.0000 0.9159 1.0
As As6 8 0.1197 0.3343 0.7687 1.0
As As7 4 0.1103 0.0000 0.3231 1.0
O O8 8 0.0077 0.0814 0.7766 1.0
O O9 8 0.0206 0.2520 0.7535 1.0
O O10 8 0.1460 0.4012 0.9821 1.0
O O11 8 0.2314 0.1921 0.2475 1.0
O O12 4 0.0000 0.3884 0.5000 1.0
O O13 4 0.2131 0.0000 0.6192 1.0
O O14 4 0.2392 0.0000 0.2450 1.0
]
|
[0.795,0.509,0.553,0.483,0.735,0.536,0.463,0.553,0.789,0.856,0.948,0.242,0.601,0.431,0.947,0.914,0.493,0.424,0.832,0.89,1.0,0.677,0.4,0.338,0.335,0.289,0.25,0.238,0.233,0.227,0.223,0.223,0.201,0.2,0.196,0.195,0.183,0.175,0.156,0.155]
|
COD
|
2206832
|
C4H8N2O
|
data_[H32C16N8O4]
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 [7.5746]
_cell_length_b [9.3984]
_cell_length_c [7.9482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C4N2O]
_chemical_formula_sum '[H32 C16 N8 O4]'
_cell_volume [503.5294]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0794 0.0957 0.6459 1.0
H H1 4 0.1044 0.1785 0.9173 1.0
H H2 4 0.1871 0.6459 0.1993 1.0
H H3 4 0.1893 0.0629 0.2550 1.0
H H4 4 0.3127 0.0968 0.7266 1.0
H H5 4 0.3205 0.5746 0.8028 1.0
H H6 4 0.3350 0.1965 0.9886 1.0
H H7 4 0.4171 0.0753 0.3170 1.0
C C8 4 0.2039 0.0676 0.7514 1.0
C C9 4 0.2250 0.1301 0.9355 1.0
C C10 4 0.2522 0.6137 0.4642 1.0
C C11 4 0.3003 0.0188 0.2483 1.0
N N12 4 0.2092 0.5826 0.2849 1.0
N N13 4 0.2614 0.0082 0.0542 1.0
O O14 4 0.2776 0.7338 0.5327 1.0
]
|
[0.294,0.282,0.174,0.523,0.28,0.352,0.425,0.561,0.368,0.604,0.646,0.837,0.565,0.681,0.363,0.761,0.513,0.498,0.703,0.244,1.0,0.52,0.295,0.246,0.168,0.162,0.14,0.129,0.093,0.092,0.079,0.076,0.07,0.058,0.057,0.047,0.046,0.043,0.042,0.042]
|
COD
|
2208061
|
C3H10BrN
|
data_[H20C6Br2N2]
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/m]
_cell_length_a [5.3490]
_cell_length_b [8.0230]
_cell_length_c [6.7900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H10C3BrN]
_chemical_formula_sum '[H20 C6 Br2 N2]'
_cell_volume [280.5217]
_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 0.1620 0.1610 0.3390 1.0
H H1 4 0.2830 0.5953 0.6253 1.0
H H2 4 0.3166 0.5988 0.8667 1.0
H H3 4 0.4788 0.5002 0.2230 1.0
H H4 2 0.3260 0.2500 0.0910 1.0
H H5 2 0.3890 0.2500 0.5000 1.0
C C6 4 0.4090 0.5983 0.7603 1.0
C C7 2 0.2742 0.2500 0.3723 1.0
Br Br8 2 0.0400 0.7500 0.1996 1.0
N N9 2 0.4311 0.2500 0.2219 1.0
]
|
[0.301,0.246,0.303,0.243,0.545,0.463,0.403,0.407,0.478,0.625,1.0,0.387,0.325,0.548,0.566,0.473,0.467,0.336,0.581,0.711,1.0,0.82,0.819,0.606,0.449,0.416,0.391,0.388,0.385,0.363,0.351,0.343,0.328,0.326,0.323,0.316,0.301,0.284,0.277,0.27]
|
COD
|
1551448
|
C24H10Br4
|
data_[H20C48Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [12.0069]
_cell_length_b [3.9729]
_cell_length_c [22.0798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H5(C6Br)2]
_chemical_formula_sum '[H20 C48 Br8]'
_cell_volume [1036.5832]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0303 0.0618 0.1359 1.0
H H1 4 0.0325 0.2698 0.0389 1.0
H H2 4 0.1845 0.2176 0.6888 1.0
H H3 4 0.3458 0.2891 0.6456 1.0
H H4 4 0.3463 0.0917 0.5464 1.0
C C5 4 0.0460 0.4627 0.7734 1.0
C C6 4 0.0935 0.0341 0.1181 1.0
C C7 4 0.0943 0.1575 0.0596 1.0
C C8 4 0.1274 0.4668 0.8139 1.0
C C9 4 0.1865 0.1340 0.6499 1.0
C C10 4 0.1890 0.1092 0.0322 1.0
C C11 4 0.1938 0.2370 0.9719 1.0
C C12 4 0.2035 0.3443 0.9225 1.0
C C13 4 0.2203 0.4683 0.8639 1.0
C C14 4 0.2826 0.1788 0.6235 1.0
C C15 4 0.2836 0.0589 0.5645 1.0
C C16 4 0.3233 0.4141 0.3561 1.0
Br Br17 4 0.3506 0.2579 0.2802 1.0
Br Br18 4 0.4466 0.3979 0.4206 1.0
]
|
[0.372,0.283,0.638,0.516,0.446,0.583,0.538,0.273,0.896,0.781,0.799,0.715,0.518,0.625,0.269,0.625,0.508,0.101,0.817,0.248,1.0,0.821,0.663,0.638,0.612,0.566,0.532,0.531,0.51,0.406,0.385,0.375,0.331,0.325,0.322,0.316,0.308,0.307,0.289,0.284]
|
COD
|
2237586
|
C3H3F3O3
|
data_[H24C24O24F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.2480]
_cell_length_b [10.8260]
_cell_length_c [10.5860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [HCOF]
_chemical_formula_sum '[H24 C24 O24 F24]'
_cell_volume [1059.8581]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0730 0.0269 0.1084 1.0
H H1 8 0.1327 0.5218 0.8210 1.0
H H2 8 0.1499 0.5171 0.1328 1.0
C C3 8 0.2017 0.7033 0.1183 1.0
C C4 8 0.2318 0.5661 0.0969 1.0
C C5 8 0.2452 0.5368 0.9559 1.0
O O6 8 0.1208 0.5403 0.8973 1.0
O O7 8 0.1401 0.0129 0.9080 1.0
O O8 8 0.1409 0.0338 0.1606 1.0
F F9 8 0.0733 0.7364 0.0749 1.0
F F10 8 0.2006 0.2255 0.5612 1.0
F F11 8 0.2054 0.7306 0.2405 1.0
]
|
[0.666,0.297,0.482,0.432,0.472,0.233,0.42,0.395,0.213,0.231,0.584,0.818,0.414,0.207,0.446,0.521,0.78,0.362,0.339,0.657,1.0,0.942,0.901,0.825,0.802,0.596,0.591,0.578,0.504,0.385,0.371,0.37,0.358,0.345,0.34,0.29,0.278,0.272,0.235,0.218]
|
COD
|
2014284
|
C10H10N2
|
data_[H40C40N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2220]
_cell_length_b [6.0260]
_cell_length_c [18.4086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5N]
_chemical_formula_sum '[H40 C40 N8]'
_cell_volume [838.3237]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0010 0.1610 0.6150 1.0
H H1 4 0.0537 0.0320 0.8127 1.0
H H2 4 0.1364 0.6700 0.5324 1.0
H H3 4 0.2523 0.5540 0.1723 1.0
H H4 4 0.2541 0.7110 0.2471 1.0
H H5 4 0.2819 0.1940 0.0249 1.0
H H6 4 0.3063 0.7190 0.9303 1.0
H H7 4 0.3619 0.0840 0.8599 1.0
H H8 4 0.4032 0.0570 0.2512 1.0
H H9 4 0.4893 0.0700 0.4173 1.0
C C10 4 0.0029 0.6581 0.1555 1.0
C C11 4 0.0727 0.5431 0.8778 1.0
C C12 4 0.1056 0.1722 0.8380 1.0
C C13 4 0.2016 0.6878 0.1871 1.0
C C14 4 0.2093 0.5759 0.5741 1.0
C C15 4 0.2548 0.5746 0.9040 1.0
C C16 4 0.2870 0.1209 0.0713 1.0
C C17 4 0.2875 0.2032 0.8649 1.0
C C18 4 0.3542 0.0532 0.1930 1.0
C C19 4 0.3618 0.0946 0.3973 1.0
N N20 4 0.2529 0.6183 0.6526 1.0
N N21 4 0.3783 0.2020 0.1459 1.0
]
|
[0.233,0.238,0.336,0.35,0.35,0.355,0.231,0.273,0.369,0.534,0.373,0.172,0.269,0.505,0.47,0.213,0.24,0.562,0.565,0.203,1.0,0.657,0.584,0.58,0.477,0.449,0.437,0.405,0.37,0.368,0.346,0.336,0.323,0.319,0.318,0.309,0.308,0.298,0.296,0.286]
|
COD
|
2233298
|
C4H2Cl2N2O3
|
data_[H16C32N16Cl16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [13.8883]
_cell_length_b [13.8883]
_cell_length_c [6.9126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [H2C4N2Cl2O3]
_chemical_formula_sum '[H16 C32 N16 Cl16 O24]'
_cell_volume [1333.3360]
_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 0.0202 0.3816 0.2670 1.0
H H1 8 0.0492 0.7465 0.7243 1.0
C C2 8 0.0093 0.6690 0.5125 1.0
C C3 8 0.0561 0.7294 0.1922 1.0
C C4 8 0.0979 0.8221 0.5102 1.0
C C5 8 0.1136 0.8097 0.2917 1.0
N N6 8 0.0108 0.6664 0.3131 1.0
N N7 8 0.0552 0.7456 0.5993 1.0
Cl Cl8 8 0.0819 0.0932 0.8298 1.0
Cl Cl9 8 0.2233 0.2376 0.7284 1.0
O O10 8 0.0304 0.3928 0.6061 1.0
O O11 8 0.0538 0.7210 0.0192 1.0
O O12 8 0.1091 0.1282 0.4034 1.0
]
|
[0.351,0.351,0.487,0.432,0.386,0.407,0.433,0.433,0.526,0.531,0.531,0.213,0.703,0.213,0.703,0.664,0.142,0.294,0.294,0.294,1.0,0.983,0.977,0.906,0.64,0.527,0.468,0.465,0.4,0.395,0.393,0.341,0.341,0.338,0.338,0.336,0.309,0.289,0.288,0.272]
|
COD
|
2019595
|
C4H8ClNO4
|
data_[H32C16N4Cl4O16]
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]
_cell_length_a [8.9123]
_cell_length_b [9.7082]
_cell_length_c [8.4820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H8C4NClO4]
_chemical_formula_sum '[H32 C16 N4 Cl4 O16]'
_cell_volume [733.8829]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0700 0.3280 0.6140 1.0
H H1 4 0.0870 0.1780 0.2000 1.0
H H2 4 0.1030 0.2010 0.8730 1.0
H H3 4 0.1840 0.3987 0.5400 1.0
H H4 4 0.1850 0.2485 0.5350 1.0
H H5 4 0.1920 0.8810 0.8050 1.0
H H6 4 0.2270 0.3993 0.8010 1.0
H H7 4 0.2450 0.6978 0.0610 1.0
C C8 4 0.0859 0.8232 0.2983 1.0
C C9 4 0.2037 0.1938 0.8440 1.0
C C10 4 0.2307 0.0561 0.7674 1.0
C C11 4 0.2487 0.3163 0.7429 1.0
N N12 4 0.1640 0.3215 0.5918 1.0
Cl Cl13 4 0.1729 0.6618 0.7368 1.0
O O14 4 0.0000 0.1966 0.1733 1.0
O O15 4 0.0415 0.8489 0.4296 1.0
O O16 4 0.1809 0.9539 0.8559 1.0
O O17 4 0.2082 0.5422 0.3599 1.0
]
|
[0.366,0.203,0.35,0.221,0.491,0.734,0.302,0.233,0.605,0.605,0.538,0.538,0.408,0.33,0.33,0.592,0.592,0.534,0.423,0.347,1.0,0.697,0.604,0.388,0.332,0.267,0.184,0.173,0.153,0.152,0.136,0.135,0.127,0.123,0.121,0.115,0.115,0.114,0.112,0.111]
|
COD
|
2239025
|
C4H14Cl2N2
|
data_[H28C8N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.1080]
_cell_length_b [5.1040]
_cell_length_c [5.0800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H7C2NCl]
_chemical_formula_sum '[H28 C8 N4 Cl4]'
_cell_volume [453.3204]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0317 0.3470 0.2340 1.0
H H1 8 0.1075 0.3510 0.9340 1.0
H H2 8 0.1737 0.3330 0.3850 1.0
H H3 4 0.2175 0.5000 0.1980 1.0
C C4 4 0.0333 0.5000 0.1259 1.0
C C5 4 0.1752 0.5000 0.2769 1.0
N N6 4 0.1059 0.5000 0.0428 1.0
Cl Cl7 4 0.1136 0.0000 0.7136 1.0
]
|
[0.299,0.407,0.865,0.637,0.731,0.83,0.452,0.682,0.226,0.866,0.438,0.961,0.666,0.412,0.616,0.407,0.9,0.526,0.445,0.36,1.0,0.741,0.478,0.24,0.207,0.203,0.192,0.186,0.136,0.135,0.132,0.125,0.096,0.077,0.071,0.067,0.064,0.063,0.058,0.057]
|
COD
|
2213033
|
C10H7N3
|
data_[H14C20N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8690]
_cell_length_b [7.4170]
_cell_length_c [9.8790]
_cell_angle_alpha [72.3700]
_cell_angle_beta [71.8200]
_cell_angle_gamma [64.2900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C10N3]
_chemical_formula_sum '[H14 C20 N6]'
_cell_volume [422.5146]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0031 0.2113 0.9552 1.0
H H1 2 0.2275 0.7944 0.3679 1.0
H H2 2 0.2611 0.6888 0.6727 1.0
H H3 2 0.2673 0.8065 0.1272 1.0
H H4 2 0.2747 0.8102 0.7724 1.0
H H5 2 0.3167 0.2412 0.7981 1.0
H H6 2 0.4013 0.5731 0.7931 1.0
C C7 2 0.0224 0.2165 0.8569 1.0
C C8 2 0.0731 0.2321 0.5657 1.0
C C9 2 0.1181 0.7869 0.3357 1.0
C C10 2 0.1409 0.7942 0.1930 1.0
C C11 2 0.2091 0.2344 0.7636 1.0
C C12 2 0.2384 0.2427 0.6156 1.0
C C13 2 0.2803 0.2576 0.3362 1.0
C C14 2 0.3073 0.2622 0.1842 1.0
C C15 2 0.3548 0.6971 0.7233 1.0
C C16 2 0.4458 0.2729 0.3836 1.0
N N17 2 0.0980 0.2371 0.4229 1.0
N N18 2 0.3342 0.2641 0.0647 1.0
N N19 2 0.4265 0.2636 0.5216 1.0
]
|
[0.26,0.341,0.548,0.623,0.61,0.785,0.571,0.592,0.918,0.519,0.284,0.324,0.33,0.237,0.975,0.895,0.606,0.853,0.405,0.527,1.0,0.806,0.538,0.529,0.308,0.267,0.246,0.203,0.196,0.186,0.184,0.181,0.178,0.174,0.157,0.155,0.151,0.148,0.136,0.133]
|
COD
|
2104971
|
C3H5ClOS
|
data_[H20C12S4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4763]
_cell_length_b [5.8288]
_cell_length_c [11.0764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C3SClO]
_chemical_formula_sum '[H20 C12 S4 Cl4 O4]'
_cell_volume [563.7856]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.2551 0.6364 0.4604 1.0
H H1 4 0.2698 0.6001 0.9491 1.0
H H2 4 0.4852 0.6284 0.6466 1.0
H H3 4 0.4874 0.2316 0.9764 1.0
H H4 4 0.4994 0.1002 0.3666 1.0
C C5 4 0.2036 0.1144 0.6328 1.0
C C6 4 0.2912 0.7253 0.0099 1.0
C C7 4 0.4625 0.7430 0.0849 1.0
S S8 4 0.1882 0.6812 0.1159 1.0
Cl Cl9 4 0.1126 0.2095 0.7378 1.0
O O10 4 0.2630 0.2462 0.5865 1.0
]
|
[0.573,0.392,0.741,0.519,0.587,0.341,0.394,0.311,0.822,0.98,0.833,0.526,0.428,0.871,0.432,0.811,0.558,0.625,0.385,0.257,1.0,0.927,0.912,0.876,0.863,0.657,0.577,0.538,0.511,0.464,0.464,0.434,0.341,0.33,0.316,0.297,0.291,0.29,0.284,0.276]
|
COD
|
2211283
|
C10H20N2O4
|
data_[H40C20N4O8]
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 [5.0290]
_cell_length_b [23.6740]
_cell_length_c [7.0444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.8803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C5NO2]
_chemical_formula_sum '[H40 C20 N4 O8]'
_cell_volume [624.4349]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0140 0.1315 0.3940 1.0
H H1 4 0.0270 0.6940 0.6840 0.47
H H2 4 0.0330 0.7450 0.0520 0.47
H H3 4 0.0840 0.0482 0.6300 1.0
H H4 4 0.1450 0.7310 0.6610 0.53
H H5 4 0.2050 0.5236 0.4430 1.0
H H6 4 0.2270 0.2000 0.9610 0.53
H H7 4 0.2400 0.2490 0.5900 0.53
H H8 4 0.3130 0.5943 0.7640 1.0
H H9 4 0.3150 0.2230 0.0620 0.47
H H10 4 0.3410 0.0901 0.8480 1.0
H H11 4 0.4390 0.0187 0.1580 1.0
H H12 4 0.4570 0.0494 0.5300 1.0
C C13 4 0.0704 0.2168 0.9805 1.0
C C14 4 0.2815 0.1497 0.3017 1.0
C C15 4 0.3300 0.0598 0.7530 1.0
C C16 4 0.4417 0.5118 0.5669 1.0
C C17 4 0.4472 0.0810 0.6177 1.0
N N18 4 0.2120 0.1244 0.4330 1.0
O O19 4 0.0222 0.1862 0.1312 1.0
O O20 4 0.4581 0.6417 0.1695 1.0
]
|
[0.631,0.801,0.421,0.267,0.406,0.8,0.382,0.441,0.846,0.953,0.433,0.607,0.637,0.951,0.76,0.805,0.201,0.201,0.699,0.583,1.0,0.854,0.62,0.313,0.271,0.22,0.188,0.154,0.143,0.11,0.109,0.108,0.108,0.093,0.089,0.087,0.081,0.072,0.071,0.067]
|
COD
|
2104652
|
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 [5.2343]
_cell_length_b [6.7622]
_cell_length_c [18.7945]
_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 [665.2385]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0275 0.1468 0.0037 1.0
H H1 4 0.0515 0.4372 0.5051 1.0
H H2 4 0.1124 0.1495 0.3887 1.0
H H3 4 0.1410 0.8050 0.2206 1.0
H H4 4 0.1830 0.6880 0.2798 1.0
H H5 4 0.1970 0.3430 0.2078 1.0
H H6 4 0.2069 0.8833 0.8199 1.0
H H7 4 0.2196 0.1579 0.8977 1.0
H H8 4 0.2232 0.9876 0.0033 1.0
C C9 4 0.0960 0.0478 0.9064 1.0
C C10 4 0.1594 0.6151 0.6231 1.0
C C11 4 0.2089 0.8642 0.8721 1.0
S S12 4 0.0458 0.6407 0.8916 1.0
N N13 4 0.0714 0.0280 0.9846 1.0
O O14 4 0.0755 0.6087 0.9684 1.0
O O15 4 0.0927 0.7781 0.2621 1.0
O O16 4 0.1691 0.6058 0.6914 1.0
O O17 4 0.1710 0.4905 0.8505 1.0
O O18 4 0.1730 0.3234 0.0848 1.0
O O19 4 0.2217 0.1726 0.6254 1.0
]
|
[0.179,0.605,0.44,0.489,0.801,0.333,0.354,0.739,0.412,0.606,0.533,0.489,0.672,0.216,0.513,0.486,0.261,0.366,0.732,0.311,1.0,0.692,0.568,0.527,0.518,0.506,0.501,0.492,0.438,0.397,0.391,0.381,0.377,0.359,0.305,0.292,0.288,0.278,0.248,0.243]
|
COD
|
2104456
|
BaF4Zn
|
data_[Ba4Zn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1968]
_cell_length_b [14.5507]
_cell_length_c [5.8424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaZnF4]
_chemical_formula_sum '[Ba4 Zn4 F16]'
_cell_volume [356.7775]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1475 0.9600 1.0
Zn Zn1 4 0.0000 0.4130 0.0000 1.0
F F2 4 0.0000 0.0776 0.5030 1.0
F F3 4 0.0000 0.3024 0.1940 1.0
F F4 4 0.0000 0.3318 0.7240 1.0
F F5 4 0.0000 0.4708 0.3160 1.0
]
|
[0.557,0.707,0.77,0.77,0.723,0.356,0.723,0.298,0.614,0.682,0.645,0.903,0.844,0.903,0.963,0.992,0.946,0.889,0.946,0.946,1.0,0.999,0.944,0.937,0.904,0.898,0.897,0.897,0.879,0.871,0.864,0.833,0.821,0.785,0.775,0.765,0.741,0.734,0.711,0.684]
|
COD
|
2229756
|
C4H7N3O4S
|
data_[H28C16S4N12O16]
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 [8.3880]
_cell_length_b [5.2080]
_cell_length_c [18.4680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C4SN3O4]
_chemical_formula_sum '[H28 C16 S4 N12 O16]'
_cell_volume [743.5123]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0034 0.5117 0.1709 1.0
H H1 4 0.1095 0.5048 0.5819 1.0
H H2 4 0.1610 0.6417 0.6584 1.0
H H3 4 0.2105 0.7263 0.3774 1.0
H H4 4 0.3442 0.0939 0.5799 1.0
H H5 4 0.3912 0.7404 0.0085 1.0
H H6 4 0.4283 0.0226 0.2782 1.0
C C7 4 0.0366 0.2136 0.4216 1.0
C C8 4 0.1941 0.6444 0.9085 1.0
C C9 4 0.2703 0.0753 0.5275 1.0
C C10 4 0.3011 0.6248 0.9853 1.0
S S11 4 0.3253 0.1364 0.7845 1.0
N N12 4 0.0640 0.0245 0.3778 1.0
N N13 4 0.0929 0.6258 0.6098 1.0
N N14 4 0.1419 0.2419 0.4979 1.0
O O15 4 0.1476 0.0898 0.7752 1.0
O O16 4 0.3340 0.0639 0.2782 1.0
O O17 4 0.3576 0.0315 0.7183 1.0
O O18 4 0.4509 0.0595 0.8591 1.0
]
|
[0.451,0.222,0.33,0.247,0.421,0.289,0.3,0.472,0.407,0.512,0.271,0.598,0.4,0.223,0.256,0.43,0.443,0.232,0.451,0.233,1.0,0.659,0.573,0.486,0.454,0.412,0.406,0.367,0.345,0.271,0.27,0.267,0.26,0.233,0.229,0.221,0.204,0.196,0.196,0.191]
|
COD
|
2214967
|
C2H4MnO6
|
data_[Mn4H16C8O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7648]
_cell_length_b [5.6550]
_cell_length_c [9.6367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.8430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH4(CO3)2]
_chemical_formula_sum '[Mn4 H16 C8 O24]'
_cell_volume [519.7150]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0690 0.7500 1.0
H H1 8 0.1696 0.1569 0.6505 1.0
H H2 8 0.2346 0.3863 0.1532 1.0
C C3 8 0.0507 0.4298 0.3503 1.0
O O4 8 0.0871 0.3722 0.9233 1.0
O O5 8 0.0881 0.2323 0.4224 1.0
O O6 8 0.1820 0.0658 0.7412 1.0
]
|
[0.41,0.552,0.269,0.509,0.662,0.419,0.806,0.665,0.712,0.253,0.757,0.358,0.962,0.489,0.44,0.747,0.391,0.882,0.56,0.895,1.0,0.915,0.842,0.834,0.683,0.674,0.667,0.601,0.585,0.56,0.549,0.501,0.45,0.436,0.366,0.335,0.295,0.276,0.272,0.267]
|
COD
|
2217574
|
C9H7N5
|
data_[H14C18N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7514]
_cell_length_b [7.4029]
_cell_length_c [11.3511]
_cell_angle_alpha [81.0880]
_cell_angle_beta [77.8440]
_cell_angle_gamma [72.6000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C9N5]
_chemical_formula_sum '[H14 C18 N10]'
_cell_volume [448.6447]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0879 0.6251 0.1378 1.0
H H1 2 0.1613 0.7510 0.7708 1.0
H H2 2 0.1671 0.8960 0.2135 1.0
H H3 2 0.2555 0.3297 0.0676 1.0
H H4 2 0.3292 0.4541 0.7018 1.0
H H5 2 0.3824 0.8540 0.2876 1.0
H H6 2 0.3850 0.2080 0.4620 1.0
C C7 2 0.2358 0.2213 0.4920 1.0
C C8 2 0.2394 0.5494 0.1562 1.0
C C9 2 0.2515 0.8068 0.2734 1.0
C C10 2 0.3128 0.6752 0.7891 1.0
C C11 2 0.3315 0.9248 0.9005 1.0
C C12 2 0.3387 0.3728 0.1145 1.0
C C13 2 0.3623 0.6159 0.2252 1.0
C C14 2 0.4133 0.4976 0.7479 1.0
C C15 2 0.4374 0.7403 0.8573 1.0
N N16 2 0.0618 0.2439 0.4265 1.0
N N17 2 0.0761 0.7956 0.3863 1.0
N N18 2 0.1395 0.7661 0.4936 1.0
N N19 2 0.1596 0.1945 0.6083 1.0
N N20 2 0.2481 0.0719 0.9343 1.0
]
|
[0.296,0.238,0.371,0.232,0.61,0.217,0.286,0.29,0.576,0.306,0.197,0.427,0.295,0.196,0.304,0.368,0.598,0.387,0.319,0.316,1.0,0.742,0.337,0.267,0.266,0.249,0.237,0.231,0.219,0.208,0.206,0.199,0.191,0.169,0.168,0.159,0.154,0.12,0.116,0.116]
|
COD
|
2241692
|
CrMo6Na9O24
|
data_[Na18Cr2Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6550]
_cell_length_b [13.5780]
_cell_length_c [7.1405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na9Cr(MoO4)6]
_chemical_formula_sum '[Na18 Cr2 Mo12 O48]'
_cell_volume [1132.8965]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1.0
Na Na1 4 0.0000 0.2313 0.7500 1.0
Na Na2 4 0.0000 0.4856 0.2500 1.0
Cr Cr3 8 0.2124 0.3402 0.6244 0.25
Na Na4 8 0.2124 0.3402 0.6244 0.75
Mo Mo5 8 0.2299 0.3915 0.1233 1.0
Mo Mo6 4 0.0000 0.2134 0.2500 1.0
O O7 8 0.0410 0.2858 0.4691 1.0
O O8 8 0.1080 0.1320 0.2510 1.0
O O9 8 0.1258 0.0853 0.8165 1.0
O O10 8 0.1542 0.4972 0.5992 1.0
O O11 8 0.1692 0.3307 0.8916 1.0
O O12 8 0.2172 0.3206 0.3204 1.0
]
|
[0.466,0.626,0.619,0.626,0.251,0.707,0.748,0.734,0.653,0.77,0.401,0.933,0.592,0.347,0.434,0.484,0.745,0.35,0.319,0.266,1.0,0.866,0.708,0.557,0.373,0.322,0.32,0.313,0.304,0.297,0.294,0.277,0.268,0.257,0.257,0.22,0.216,0.216,0.206,0.189]
|
COD
|
2229779
|
C2Cs2N10
|
data_[Cs4C4N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.4393]
_cell_length_b [8.7151]
_cell_length_c [11.8600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsCN5]
_chemical_formula_sum '[Cs4 C4 N20]'
_cell_volume [457.8261]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0896 0.0291 0.6902 1.0
C C1 4 0.2743 0.6464 0.5171 1.0
N N2 4 0.0545 0.5464 0.4666 1.0
N N3 4 0.3813 0.6483 0.6244 1.0
N N4 4 0.3977 0.1805 0.4744 1.0
N N5 4 0.4029 0.7485 0.4523 1.0
N N6 4 0.4099 0.2386 0.3729 1.0
]
|
[0.319,0.345,0.288,0.275,0.47,0.282,0.438,0.427,0.496,0.369,0.64,0.226,0.418,0.259,0.768,0.509,0.675,0.817,0.46,0.552,1.0,0.938,0.847,0.691,0.568,0.492,0.491,0.456,0.442,0.41,0.409,0.405,0.371,0.357,0.356,0.351,0.349,0.347,0.343,0.327]
|
COD
|
2235575
|
C20H18N4
|
data_[H36C40N8]
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 [5.4660]
_cell_length_b [6.8510]
_cell_length_c [22.7040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9(C5N)2]
_chemical_formula_sum '[H36 C40 N8]'
_cell_volume [850.1833]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0895 0.7427 0.2492 1.0
H H1 4 0.0943 0.0491 0.9353 1.0
H H2 4 0.1438 0.5539 0.0508 1.0
H H3 4 0.2354 0.1057 0.2980 1.0
H H4 4 0.3327 0.2112 0.3923 1.0
H H5 4 0.3332 0.6904 0.5038 1.0
H H6 4 0.3451 0.1787 0.6822 1.0
H H7 4 0.4419 0.6740 0.3302 1.0
H H8 4 0.4708 0.6380 0.8690 1.0
C C9 4 0.0496 0.7129 0.7117 1.0
C C10 4 0.0609 0.0910 0.8971 1.0
C C11 4 0.1296 0.5097 0.6347 1.0
C C12 4 0.1442 0.2028 0.3162 1.0
C C13 4 0.2011 0.2348 0.8718 1.0
C C14 4 0.2806 0.1525 0.1102 1.0
C C15 4 0.2881 0.5319 0.0305 1.0
C C16 4 0.3870 0.1547 0.5291 1.0
C C17 4 0.4008 0.6852 0.0020 1.0
C C18 4 0.4428 0.2377 0.6520 1.0
N N19 4 0.1873 0.5704 0.6888 1.0
N N20 4 0.2608 0.1865 0.0555 1.0
]
|
[0.201,0.32,0.246,0.235,0.289,0.194,0.231,0.252,0.226,0.261,0.247,0.289,0.397,0.261,0.385,0.353,0.374,0.587,0.407,0.38,1.0,0.605,0.515,0.508,0.486,0.477,0.362,0.35,0.318,0.274,0.229,0.225,0.197,0.169,0.167,0.163,0.151,0.128,0.128,0.128]
|
COD
|
2220020
|
HoK2O8PW
|
data_[K16Ho8P8W8O64]
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
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [6.8820]
_cell_length_b [12.1485]
_cell_length_c [19.6950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [K2HoPWO8]
_chemical_formula_sum '[K16 Ho8 P8 W8 O64]'
_cell_volume [1646.6197]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.0313 0.4201 0.3439 1.0
Ho Ho1 8 0.2500 0.1749 0.5000 1.0
P P2 8 0.2500 0.0704 0.0000 1.0
W W3 8 0.0000 0.2500 0.1655 1.0
O O4 16 0.0580 0.1357 0.2155 1.0
O O5 16 0.0771 0.1514 0.9921 1.0
O O6 16 0.2088 0.2204 0.6146 1.0
O O7 16 0.2308 0.0047 0.4383 1.0
]
|
[0.59,0.629,0.331,0.621,0.808,0.54,0.19,0.528,0.595,0.451,0.528,0.944,0.26,0.69,0.823,0.719,0.823,0.405,0.735,0.989,1.0,0.684,0.568,0.487,0.438,0.427,0.404,0.392,0.348,0.348,0.293,0.273,0.268,0.24,0.239,0.238,0.231,0.214,0.199,0.199]
|
COD
|
2200279
|
C5H12ClN
|
data_[H48C20N4Cl4]
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 [14.1286]
_cell_length_b [5.8874]
_cell_length_c [8.8335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C5NCl]
_chemical_formula_sum '[H48 C20 N4 Cl4]'
_cell_volume [732.6883]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0306 0.7427 0.2667 1.0
H H1 4 0.0798 0.6327 0.6542 1.0
H H2 4 0.0821 0.6205 0.1558 1.0
H H3 4 0.1674 0.6156 0.8821 1.0
H H4 4 0.1699 0.6179 0.3838 1.0
H H5 4 0.2612 0.1290 0.8723 1.0
H H6 4 0.2637 0.6208 0.6713 1.0
H H7 4 0.3255 0.2456 0.7579 1.0
H H8 4 0.3720 0.1209 0.9016 1.0
H H9 4 0.4043 0.7312 0.5927 1.0
H H10 4 0.4063 0.5052 0.0682 1.0
H H11 4 0.4644 0.6142 0.2079 1.0
C C12 4 0.1686 0.7496 0.8184 1.0
C C13 4 0.2557 0.7462 0.7331 1.0
C C14 4 0.3200 0.1189 0.8250 1.0
C C15 4 0.3223 0.5984 0.2362 1.0
C C16 4 0.4071 0.6240 0.1427 1.0
N N17 4 0.0816 0.7446 0.2132 1.0
Cl Cl18 4 0.0888 0.2447 0.0675 1.0
]
|
[0.25,0.224,0.28,0.366,0.55,0.387,0.14,0.701,0.311,0.731,0.765,0.718,0.983,0.354,0.712,0.438,0.387,0.513,0.935,0.487,1.0,0.968,0.472,0.448,0.443,0.343,0.293,0.278,0.258,0.248,0.235,0.217,0.212,0.205,0.198,0.19,0.167,0.161,0.157,0.157]
|
COD
|
2210317
|
H8Na2NiO12S2
|
data_[Na4Ni2H16S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5284]
_cell_length_b [8.1890]
_cell_length_c [11.0343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2NiH8(SO6)2]
_chemical_formula_sum '[Na4 Ni2 H16 S4 O24]'
_cell_volume [491.2314]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1286 0.0693 0.3618 1.0
Ni Ni1 2 0.0000 0.0000 0.0000 1.0
H H2 4 0.2080 0.7230 0.0280 1.0
H H3 4 0.2100 0.6225 0.3490 1.0
H H4 4 0.2210 0.0390 0.8260 1.0
H H5 4 0.2990 0.7070 0.6364 1.0
S S6 4 0.3701 0.2136 0.6365 1.0
O O7 4 0.1253 0.5365 0.3393 1.0
O O8 4 0.1722 0.7099 0.5807 1.0
O O9 4 0.2051 0.0857 0.5792 1.0
O O10 4 0.3146 0.1295 0.0714 1.0
O O11 4 0.3493 0.2317 0.7675 1.0
O O12 4 0.3712 0.6726 0.8690 1.0
]
|
[0.303,0.379,0.618,0.232,0.473,0.614,0.667,0.679,0.305,0.517,0.441,0.5,0.797,0.881,0.367,0.949,0.951,0.775,0.671,0.372,1.0,0.981,0.812,0.621,0.567,0.545,0.524,0.512,0.474,0.444,0.429,0.406,0.383,0.383,0.379,0.376,0.367,0.35,0.34,0.333]
|
COD
|
4336184
|
Au10Mo4Zn89
|
data_[Zn356Mo16Au40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [18.5878]
_cell_length_b [18.5878]
_cell_length_c [18.5878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Zn89(Mo2Au5)2]
_chemical_formula_sum '[Zn356 Mo16 Au40]'
_cell_volume [6422.2022]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 48 0.0224 0.1895 0.6895 1.0
Zn Zn1 48 0.0270 0.1535 0.1535 1.0
Zn Zn2 48 0.0471 0.0471 0.6530 1.0
Zn Zn3 48 0.0835 0.0835 0.2700 1.0
Zn Zn4 48 0.1069 0.1069 0.7775 1.0
Zn Zn5 24 0.0000 0.0000 0.1839 1.0
Zn Zn6 24 0.1442 0.2500 0.7500 1.0
Zn Zn7 16 0.0526 0.0526 0.0526 1.0
Zn Zn8 16 0.0857 0.0857 0.4143 1.0
Zn Zn9 16 0.1725 0.1725 0.1725 1.0
Zn Zn10 16 0.1799 0.1799 0.3201 1.0
Zn Zn11 4 0.0000 0.0000 0.5000 1.0
Mo Mo12 16 0.1487 0.1487 0.6487 1.0
Au Au13 24 0.0809 0.2500 0.2500 1.0
Au Au14 16 0.0863 0.0863 0.9137 1.0
]
|
[0.663,0.467,0.663,0.852,0.779,0.993,0.841,0.541,0.629,0.748,0.567,0.621,0.894,0.841,0.786,0.741,0.894,0.841,0.653,0.947,1.0,0.394,0.32,0.31,0.277,0.206,0.126,0.118,0.082,0.081,0.069,0.068,0.065,0.059,0.057,0.049,0.045,0.043,0.039,0.039]
|
COD
|
2234303
|
C8H5ClMoO3
|
data_[Mo4H20C32Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
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 [6.4958]
_cell_length_b [11.7671]
_cell_length_c [13.0480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoH5C8ClO3]
_chemical_formula_sum '[Mo4 H20 C32 Cl4 O12]'
_cell_volume [941.3597]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.1499 0.7127 0.7443 1.0
H H1 4 0.1068 0.1837 0.4688 1.0
H H2 4 0.1595 0.1063 0.9469 1.0
H H3 4 0.2159 0.5168 0.6273 1.0
H H4 4 0.2929 0.6414 0.0946 1.0
H H5 4 0.4948 0.6742 0.6557 1.0
C C6 4 0.0021 0.6060 0.8179 1.0
C C7 4 0.0066 0.7379 0.0587 1.0
C C8 4 0.0237 0.1448 0.9297 1.0
C C9 4 0.1854 0.5952 0.6122 1.0
C C10 4 0.2286 0.7141 0.0936 1.0
C C11 4 0.3049 0.6605 0.3436 1.0
C C12 4 0.3409 0.6831 0.6275 1.0
C C13 4 0.3932 0.6306 0.8511 1.0
Cl Cl14 4 0.1626 0.1698 0.2437 1.0
O O15 4 0.0822 0.0433 0.6429 1.0
O O16 4 0.3956 0.5870 0.3960 1.0
O O17 4 0.4699 0.0829 0.5850 1.0
]
|
[0.16,0.167,0.493,0.49,0.573,0.364,0.31,0.181,0.262,0.232,0.16,0.548,0.296,0.402,0.309,0.463,0.572,0.523,0.204,0.399,1.0,0.936,0.91,0.741,0.691,0.651,0.632,0.621,0.602,0.578,0.55,0.541,0.513,0.484,0.481,0.469,0.45,0.442,0.438,0.419]
|
COD
|
2013347
|
C18H12Cl4
|
data_[H24C36Cl8]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9500]
_cell_length_b [13.6390]
_cell_length_c [15.1630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C9Cl2]
_chemical_formula_sum '[H24 C36 Cl8]'
_cell_volume [816.1816]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0296 0.0044 0.7287 1.0
H H1 4 0.1159 0.7003 0.5837 1.0
H H2 4 0.2016 0.0057 0.8681 1.0
H H3 4 0.2046 0.0093 0.4100 1.0
H H4 4 0.3400 0.0941 0.0099 1.0
H H5 4 0.4943 0.6756 0.3556 1.0
C C6 4 0.0529 0.5578 0.1997 1.0
C C7 4 0.0540 0.1563 0.4276 1.0
C C8 4 0.0828 0.0674 0.3854 1.0
C C9 4 0.1031 0.7352 0.1134 1.0
C C10 4 0.2167 0.6354 0.2450 1.0
C C11 4 0.2326 0.7237 0.1989 1.0
C C12 4 0.3404 0.5461 0.3871 1.0
C C13 4 0.3682 0.6234 0.3338 1.0
C C14 4 0.4905 0.0385 0.0273 1.0
Cl Cl15 4 0.2186 0.1694 0.5353 1.0
Cl Cl16 4 0.4213 0.6734 0.7489 1.0
]
|
[0.999,0.393,0.999,0.986,0.587,0.66,0.87,0.518,0.534,0.295,0.266,0.333,0.386,0.646,0.87,0.835,0.821,0.44,0.82,0.808,1.0,1.0,1.0,1.0,1.0,1.0,1.0,0.083,0.05,0.047,0.033,0.031,0.026,0.021,0.019,0.018,0.018,0.018,0.014,0.014]
|
COD
|
2105024
|
C4H6O4
|
data_[H12C8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9101]
_cell_length_b [11.9070]
_cell_length_c [6.5546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3(CO)2]
_chemical_formula_sum '[H12 C8 O8]'
_cell_volume [282.0971]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.2270 0.1290 0.9620 1.0
H H1 4 0.3580 0.6500 0.3700 1.0
H H2 4 0.3600 0.2190 0.1680 1.0
C C3 4 0.3693 0.1423 0.0992 1.0
C C4 4 0.4598 0.5498 0.0571 1.0
O O5 4 0.2226 0.6175 0.9716 1.0
O O6 4 0.3212 0.0508 0.2309 1.0
]
|
[0.468,0.327,0.272,0.338,0.338,0.63,0.679,0.182,0.703,0.298,0.321,0.685,0.232,0.624,0.498,0.165,0.573,0.372,0.408,0.38,1.0,0.494,0.481,0.354,0.296,0.278,0.231,0.179,0.16,0.148,0.141,0.111,0.109,0.108,0.105,0.097,0.096,0.09,0.086,0.085]
|
COD
|
2200095
|
C9H16O4
|
data_[H64C36O16]
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 [22.6220]
_cell_length_b [4.7348]
_cell_length_c [9.6864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16C9O4]
_chemical_formula_sum '[H64 C36 O16]'
_cell_volume [971.4382]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0213 0.1920 0.3357 1.0
H H1 8 0.0272 0.3742 0.6353 1.0
H H2 8 0.0715 0.3892 0.8048 1.0
H H3 8 0.0767 0.2257 0.0813 1.0
H H4 8 0.1183 0.1874 0.2523 1.0
H H5 8 0.1264 0.3167 0.5927 1.0
H H6 8 0.1732 0.3996 0.7536 1.0
H H7 8 0.2318 0.0350 0.9430 1.0
C C8 8 0.0492 0.4949 0.2168 1.0
C C9 8 0.0980 0.3284 0.1746 1.0
C C10 8 0.1479 0.4773 0.6558 1.0
C C11 8 0.1922 0.3923 0.0901 1.0
C C12 4 0.0000 0.3150 0.2500 1.0
O O13 8 0.1811 0.1720 0.0192 1.0
O O14 8 0.2434 0.4564 0.6110 1.0
]
|
[0.91,0.929,0.835,0.649,0.752,0.293,0.503,0.217,0.753,0.673,0.513,0.359,0.835,0.988,0.935,0.504,0.902,0.479,0.618,0.618,1.0,0.717,0.523,0.405,0.354,0.288,0.209,0.208,0.182,0.173,0.172,0.159,0.151,0.147,0.138,0.137,0.135,0.121,0.119,0.113]
|
COD
|
2201654
|
C8H11ClPt
|
data_[H64Pt8C64Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0526]
_cell_length_b [11.8020]
_cell_length_c [12.6014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8PtC8Cl]
_chemical_formula_sum '[H64 Pt8 C64 Cl8]'
_cell_volume [1670.2557]
_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 0.0452 0.4156 0.8785 1.0
H H1 8 0.0896 0.3936 0.4856 1.0
H H2 8 0.0996 0.3611 0.2938 1.0
H H3 8 0.1034 0.0750 0.8761 1.0
H H4 8 0.1257 0.3958 0.0249 1.0
H H5 8 0.1905 0.4726 0.7560 1.0
H H6 8 0.1951 0.0918 0.3416 1.0
H H7 8 0.2424 0.3280 0.9251 1.0
Pt Pt8 8 0.1505 0.1125 0.5415 1.0
C C9 8 0.1211 0.4333 0.9532 1.0
C C10 8 0.1453 0.4400 0.4723 1.0
C C11 8 0.1559 0.4121 0.3606 1.0
C C12 8 0.1715 0.0337 0.9435 1.0
C C13 8 0.2073 0.4945 0.8392 1.0
C C14 8 0.2230 0.0595 0.4244 1.0
C C15 8 0.2293 0.4078 0.9395 1.0
Cl Cl16 8 0.0329 0.1817 0.1025 0.5
C C17 8 0.0329 0.1817 0.1025 0.5
Cl Cl18 8 0.1274 0.2095 0.6812 0.5
C C19 8 0.1274 0.2095 0.6812 0.5
]
|
[0.497,0.658,0.791,0.495,0.581,0.414,0.732,0.247,0.663,0.72,0.898,0.396,0.318,0.414,0.97,0.52,0.587,0.705,0.458,0.396,1.0,0.737,0.653,0.646,0.614,0.588,0.564,0.546,0.531,0.528,0.526,0.463,0.461,0.444,0.413,0.41,0.41,0.401,0.394,0.387]
|
COD
|
2300664
|
Fe4MnSi3
|
data_[Mn2Fe8Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [6.7705]
_cell_length_b [6.7705]
_cell_length_c [4.7044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [MnFe4Si3]
_chemical_formula_sum '[Mn2 Fe8 Si6]'
_cell_volume [186.7568]
_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
[
Mn Mn0 6 0.0000 0.2351 0.7500 0.32
Fe Fe1 6 0.0000 0.2351 0.7500 0.68
Fe Fe2 4 0.3333 0.6667 0.5000 0.98
Mn Mn3 4 0.3333 0.6667 0.5000 0.02
Si Si4 6 0.0000 0.3998 0.2500 1.0
]
|
[0.401,0.822,0.956,0.975,0.459,0.975,0.931,0.552,0.997,0.85,0.634,0.752,0.931,0.781,0.961,0.728,0.742,-100,-100,-100,1.0,0.954,0.411,0.291,0.174,0.158,0.129,0.124,0.108,0.085,0.069,0.068,0.052,0.032,0.019,0.011,0.005,-100,-100,-100]
|
COD
|
2231880
|
C3H5NNa2O5S
|
data_[Na8H20C12S4N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7574]
_cell_length_b [11.8750]
_cell_length_c [11.6910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2H5C3SNO5]
_chemical_formula_sum '[Na8 H20 C12 S4 N4 O20]'
_cell_volume [755.0724]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0476 0.7487 0.3253 1.0
Na Na1 4 0.1948 0.2348 0.5365 1.0
H H2 4 0.2173 0.5134 0.1713 1.0
H H3 4 0.2372 0.0147 0.0904 1.0
H H4 4 0.3096 0.5396 0.0743 1.0
H H5 4 0.4404 0.1156 0.2680 1.0
H H6 4 0.4798 0.5242 0.3846 1.0
C C7 4 0.2111 0.0060 0.3139 1.0
C C8 4 0.3963 0.5106 0.6434 1.0
C C9 4 0.4308 0.0333 0.2716 1.0
S S10 4 0.4131 0.6593 0.6259 1.0
N N11 4 0.3337 0.0056 0.6390 1.0
O O12 4 0.0199 0.0610 0.2616 1.0
O O13 4 0.2320 0.7116 0.6716 1.0
O O14 4 0.2379 0.5658 0.8959 1.0
O O15 4 0.3361 0.1907 0.8058 1.0
O O16 4 0.3581 0.6765 0.4965 1.0
]
|
[0.389,0.36,0.611,0.281,0.37,0.382,0.485,0.224,0.267,0.242,0.513,0.721,0.246,0.369,0.737,0.773,0.382,0.166,0.378,0.308,1.0,0.76,0.708,0.605,0.521,0.472,0.423,0.41,0.404,0.401,0.397,0.388,0.386,0.382,0.359,0.348,0.338,0.337,0.327,0.322]
|
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