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
|
2013730
|
C2H4N4S
|
data_[H16.0C8S4N16]
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 [Pbcm]
_cell_length_a [7.7140]
_cell_length_b [9.8330]
_cell_length_c [6.6790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [H4C2SN4]
_chemical_formula_sum '[H16.0 C8 S4 N16]'
_cell_volume [506.6139]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3424 0.6049 0.6380 0.5
H H1 8 0.3567 0.6009 0.6279 0.5
H H2 8 0.4853 0.0563 0.7399 0.5
H H3 4 0.0106 0.7319 0.7500 0.79
H H4 4 0.0569 0.6134 0.7500 0.21
C C5 4 0.0922 0.0843 0.2500 1.0
C C6 4 0.3906 0.5567 0.7500 1.0
S S7 4 0.3116 0.1158 0.2500 1.0
N N8 4 0.0101 0.5341 0.7500 1.0
N N9 4 0.0301 0.6820 0.2500 1.0
N N10 4 0.1628 0.0058 0.7500 1.0
N N11 4 0.1892 0.6228 0.2500 1.0
]
|
[0.275,0.406,0.256,0.339,0.147,0.399,0.45,0.826,0.327,0.635,0.249,0.523,0.742,0.61,0.408,0.694,0.496,0.89,0.775,0.447,1.0,0.787,0.73,0.553,0.451,0.392,0.35,0.349,0.348,0.32,0.289,0.238,0.221,0.221,0.216,0.2,0.178,0.157,0.149,0.136]
|
COD
|
2209929
|
C30H30N14NiO6
|
data_[Ni3H90C90N42O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [14.5370]
_cell_length_b [14.5370]
_cell_length_c [13.1250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [NiH30C30(N7O3)2]
_chemical_formula_sum '[Ni3 H90 C90 N42 O18]'
_cell_volume [2402.0361]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 3 0.0000 0.0000 0.5000 1.0
H H1 18 0.0143 0.7343 0.2171 1.0
H H2 18 0.0210 0.8231 0.1546 1.0
H H3 18 0.0281 0.1467 0.3168 1.0
H H4 18 0.0397 0.4228 0.4063 1.0
H H5 18 0.0890 0.5290 0.6798 1.0
C C6 18 0.0083 0.5533 0.2222 1.0
C C7 18 0.0182 0.4996 0.6988 1.0
C C8 18 0.0348 0.1704 0.6533 1.0
C C9 18 0.0437 0.8281 0.5372 1.0
C C10 18 0.0577 0.4699 0.3520 1.0
N N11 18 0.0426 0.7790 0.1679 1.0
N N12 18 0.0617 0.9201 0.5811 1.0
N N13 6 0.0000 0.0000 0.1220 1.0
O O14 18 0.0310 0.0969 0.8776 1.0
]
|
[0.52,0.418,0.388,0.418,0.412,0.264,0.662,0.701,0.22,0.169,0.341,0.448,0.327,0.891,0.819,0.594,0.35,0.679,0.695,0.932,1.0,0.869,0.858,0.857,0.829,0.777,0.776,0.775,0.717,0.691,0.531,0.526,0.448,0.377,0.365,0.323,0.285,0.281,0.281,0.28]
|
COD
|
2240940
|
C10H6O4
|
data_[H24C40O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0170]
_cell_length_b [5.5490]
_cell_length_c [19.3993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C5O2]
_chemical_formula_sum '[H24 C40 O16]'
_cell_volume [800.7535]
_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 0.0828 0.1191 0.4565 1.0
H H1 4 0.0950 0.1999 0.3404 1.0
H H2 4 0.1832 0.2316 0.1909 1.0
H H3 4 0.2353 0.5509 0.3217 1.0
H H4 4 0.3639 0.6766 0.9185 1.0
H H5 4 0.4379 0.6324 0.1572 1.0
C C6 4 0.1406 0.2391 0.9492 1.0
C C7 4 0.1474 0.1906 0.8803 1.0
C C8 4 0.2161 0.1220 0.0821 1.0
C C9 4 0.2194 0.0779 0.0082 1.0
C C10 4 0.2313 0.5194 0.3692 1.0
C C11 4 0.3018 0.6301 0.4955 1.0
C C12 4 0.3049 0.5587 0.6372 1.0
C C13 4 0.3080 0.6805 0.4263 1.0
C C14 4 0.3127 0.5393 0.7154 1.0
C C15 4 0.3812 0.7471 0.1193 1.0
O O16 4 0.1437 0.1952 0.5961 1.0
O O17 4 0.2279 0.1476 0.2294 1.0
O O18 4 0.3824 0.7050 0.0512 1.0
O O19 4 0.3892 0.6851 0.7634 1.0
]
|
[0.398,0.375,0.245,0.216,0.246,0.656,0.842,0.168,0.242,0.186,0.109,0.445,0.948,0.356,0.53,0.765,0.611,0.804,0.385,0.62,1.0,0.631,0.33,0.199,0.173,0.155,0.147,0.136,0.13,0.118,0.113,0.085,0.085,0.084,0.082,0.074,0.074,0.071,0.069,0.066]
|
COD
|
2013036
|
Mg21Zn25
|
data_[Mg126Zn150]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [25.7758]
_cell_length_b [25.7758]
_cell_length_c [8.7624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Mg21Zn25]
_chemical_formula_sum '[Mg126 Zn150]'
_cell_volume [5041.7118]
_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
[
Mg Mg0 36 0.0005 0.8832 0.0645 1.0
Mg Mg1 36 0.0014 0.7704 0.5463 1.0
Mg Mg2 36 0.0199 0.4619 0.9166 1.0
Mg Mg3 18 0.0000 0.3072 0.7500 1.0
Zn Zn4 36 0.0576 0.1795 0.2506 1.0
Zn Zn5 36 0.0586 0.8248 0.2525 1.0
Zn Zn6 36 0.0965 0.5481 0.6676 1.0
Zn Zn7 18 0.0000 0.0608 0.2500 1.0
Zn Zn8 18 0.0000 0.4420 0.2500 1.0
Zn Zn9 6 0.0000 0.0000 0.0000 1.0
]
|
[0.331,0.604,0.467,0.789,0.723,0.984,0.497,0.593,0.682,0.645,0.23,0.789,0.782,0.877,0.446,0.927,0.865,0.984,0.964,0.202,1.0,0.79,0.758,0.734,0.716,0.315,0.277,0.261,0.208,0.152,0.14,0.137,0.133,0.124,0.113,0.111,0.097,0.095,0.092,0.091]
|
COD
|
2015965
|
C12H12B2F8N4
|
data_[B4H24C24N8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1056]
_cell_length_b [16.5856]
_cell_length_c [9.6587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BH6C6(NF2)2]
_chemical_formula_sum '[B4 H24 C24 N8 F16]'
_cell_volume [805.5617]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0878 0.6581 0.8906 1.0
H H1 4 0.2027 0.0554 0.8650 1.0
H H2 4 0.2123 0.1837 0.3564 1.0
H H3 4 0.2237 0.0528 0.4119 1.0
H H4 4 0.2844 0.6606 0.4064 1.0
H H5 4 0.4432 0.2418 0.2063 1.0
H H6 4 0.4910 0.5328 0.8038 1.0
C C7 4 0.2071 0.5009 0.3842 1.0
C C8 4 0.3249 0.0737 0.3463 1.0
C C9 4 0.3704 0.5552 0.3135 1.0
C C10 4 0.3844 0.6377 0.3420 1.0
C C11 4 0.4549 0.1856 0.2246 1.0
C C12 4 0.4826 0.0232 0.2826 1.0
N N13 4 0.0715 0.5303 0.4714 1.0
N N14 4 0.3151 0.1523 0.3154 1.0
F F15 4 0.0067 0.5790 0.9061 1.0
F F16 4 0.0197 0.7052 0.9996 1.0
F F17 4 0.0373 0.1883 0.7372 1.0
F F18 4 0.3613 0.6597 0.8969 1.0
]
|
[0.229,0.318,0.316,0.404,0.646,0.267,0.467,0.396,0.608,0.897,0.157,0.471,0.591,0.761,0.333,0.45,0.31,0.67,0.587,0.415,1.0,0.259,0.21,0.201,0.173,0.172,0.147,0.145,0.127,0.115,0.112,0.09,0.08,0.076,0.071,0.071,0.067,0.064,0.064,0.064]
|
COD
|
2210405
|
C5H4N3Ni
|
data_[Ni4H16C20N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1930]
_cell_length_b [9.1520]
_cell_length_c [11.1670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH4C5N3]
_chemical_formula_sum '[Ni4 H16 C20 N12]'
_cell_volume [632.8475]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.3438 0.5317 0.2538 1.0
H H1 4 0.1010 0.1350 0.1590 1.0
H H2 4 0.1440 0.5770 0.8250 1.0
H H3 4 0.3040 0.6400 0.9950 1.0
H H4 4 0.3070 0.1400 0.9840 1.0
C C5 4 0.0618 0.0781 0.0929 1.0
C C6 4 0.0655 0.5506 0.8973 1.0
C C7 4 0.1828 0.5718 -0.0000 1.0
C C8 4 0.1843 0.0707 0.9934 1.0
C C9 4 0.4625 0.1599 0.7521 1.0
N N10 4 0.1207 0.5209 0.1045 1.0
N N11 4 0.1255 0.5073 0.3980 1.0
N N12 4 0.4725 0.7275 0.2504 1.0
]
|
[0.215,0.24,0.236,0.394,0.389,0.21,0.212,0.356,0.543,0.437,0.431,0.176,0.566,0.351,0.349,0.571,0.437,0.744,0.374,0.518,1.0,0.667,0.55,0.45,0.409,0.404,0.38,0.338,0.326,0.325,0.304,0.269,0.265,0.238,0.236,0.227,0.214,0.201,0.2,0.177]
|
COD
|
2300465
|
C7H8FN3S
|
data_[H32C28S4N12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9359]
_cell_length_b [5.5005]
_cell_length_c [12.4375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7SN3F]
_chemical_formula_sum '[H32 C28 S4 N12 F4]'
_cell_volume [816.1721]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0505 0.7070 0.5464 1.0
H H1 4 0.0911 0.1090 0.5819 1.0
H H2 4 0.1632 0.5520 0.1407 1.0
H H3 4 0.2321 0.1483 0.2212 1.0
H H4 4 0.2433 0.0070 0.4270 1.0
H H5 4 0.3341 0.1039 0.0638 1.0
H H6 4 0.3643 0.5212 0.3382 1.0
H H7 4 0.4642 0.0282 0.6798 1.0
C C8 4 0.1460 0.7341 0.4238 1.0
C C9 4 0.2796 0.0115 0.2128 1.0
C C10 4 0.2889 0.6607 0.7936 1.0
C C11 4 0.3393 0.5142 0.6194 1.0
C C12 4 0.3578 0.6384 0.2823 1.0
C C13 4 0.4062 0.7163 0.6101 1.0
C C14 4 0.4172 0.6091 0.1890 1.0
S S15 4 0.0954 0.0081 0.8536 1.0
N N16 4 0.0999 0.7001 0.0159 1.0
N N17 4 0.1446 0.5016 0.0757 1.0
N N18 4 0.2301 0.6255 0.8902 1.0
F F19 4 0.4655 0.7455 0.5194 1.0
]
|
[0.396,0.566,0.616,0.197,0.577,0.406,0.839,0.521,0.757,0.365,0.381,0.605,0.368,0.446,0.988,0.577,0.233,0.255,0.566,0.313,1.0,0.979,0.69,0.593,0.524,0.483,0.392,0.367,0.306,0.294,0.293,0.289,0.279,0.268,0.267,0.247,0.227,0.21,0.201,0.2]
|
COD
|
2109089
|
C2H5I
|
data_[H20C8I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4696]
_cell_length_b [9.5403]
_cell_length_c [7.6589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C2I]
_chemical_formula_sum '[H20 C8 I4]'
_cell_volume [339.0274]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0518 0.5780 0.8140 1.0
H H1 4 0.1073 0.6590 0.1723 1.0
H H2 4 0.1284 0.2320 0.9724 1.0
H H3 4 0.1365 0.2015 0.2884 1.0
H H4 4 0.3036 0.6845 0.9420 1.0
C C5 4 0.0130 0.2345 0.3330 1.0
C C6 4 0.1728 0.6480 0.8048 1.0
I I7 4 0.4198 0.5507 0.6935 1.0
]
|
[0.856,0.944,0.865,0.715,0.985,0.747,0.66,0.638,0.696,0.722,0.566,0.918,0.958,0.629,0.999,0.511,0.763,0.656,0.385,0.673,1.0,0.854,0.802,0.73,0.711,0.693,0.553,0.547,0.542,0.513,0.507,0.479,0.462,0.427,0.405,0.396,0.394,0.386,0.365,0.338]
|
COD
|
2237842
|
C18H14Cl2
|
data_[H28C36Cl4]
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 [15.6277]
_cell_length_b [4.0784]
_cell_length_c [12.1026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C9Cl]
_chemical_formula_sum '[H28 C36 Cl4]'
_cell_volume [742.1908]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1064 0.6769 0.1108 1.0
H H1 4 0.2121 0.1593 0.8919 1.0
H H2 4 0.2315 0.7137 0.7583 1.0
H H3 4 0.3377 0.2349 0.5392 1.0
H H4 4 0.3699 0.6813 0.8804 1.0
H H5 4 0.4194 0.2424 0.7383 1.0
H H6 4 0.4768 0.7210 0.0727 1.0
C C7 4 0.1483 0.5953 0.4871 1.0
C C8 4 0.1533 0.7057 0.5966 1.0
C C9 4 0.2164 0.0819 0.9655 1.0
C C10 4 0.2284 0.6406 0.6845 1.0
C C11 4 0.2915 0.1448 0.0541 1.0
C C12 4 0.2999 0.0327 0.1651 1.0
C C13 4 0.3811 0.1044 0.2560 1.0
C C14 4 0.4065 0.5242 0.8611 1.0
C C15 4 0.4868 0.0638 0.4469 1.0
Cl Cl16 4 0.0552 0.6853 0.3749 1.0
]
|
[0.509,0.792,0.271,0.501,0.36,0.566,0.839,0.823,0.799,0.773,0.535,0.12,0.526,0.263,0.299,0.296,0.43,0.753,0.735,0.781,1.0,0.941,0.896,0.692,0.404,0.301,0.292,0.264,0.253,0.241,0.228,0.223,0.181,0.174,0.159,0.159,0.148,0.143,0.141,0.135]
|
COD
|
1540575
|
CaGd2Mo4O16
|
data_[Ca1Gd2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.2234]
_cell_length_b [5.2234]
_cell_length_c [11.5002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [CaGd2(MoO4)4]
_chemical_formula_sum '[Ca1 Gd2 Mo4 O16]'
_cell_volume [313.7749]
_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
[
Ca Ca0 4 0.0000 0.0000 0.0000 0.25
Gd Gd1 4 0.0000 0.0000 0.0000 0.5
Mo Mo2 4 0.0000 0.0000 0.5000 1.0
O O3 16 0.1509 0.7201 0.8360 1.0
]
|
[0.598,0.66,0.42,0.72,0.623,0.99,0.321,0.965,0.654,0.664,0.965,0.623,0.95,0.749,-100,-100,-100,-100,-100,-100,1.0,0.371,0.26,0.145,0.039,0.039,0.034,0.031,0.024,0.007,0.006,0.005,0.005,0.002,-100,-100,-100,-100,-100,-100]
|
COD
|
2109100
|
H5NdO8Se2
|
data_[Nd4H20Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0815]
_cell_length_b [6.6996]
_cell_length_c [16.7734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdH5(SeO4)2]
_chemical_formula_sum '[Nd4 H20 Se8 O32]'
_cell_volume [780.4784]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2672 0.1261 0.0371 1.0
H H1 4 0.0735 0.0632 0.6845 1.0
H H2 4 0.3474 0.5813 0.3455 1.0
H H3 4 0.3760 0.1330 0.3470 1.0
H H4 4 0.4210 0.5400 0.1570 1.0
H H5 4 0.4906 0.1485 0.2120 1.0
Se Se6 4 0.0225 0.6502 0.6701 1.0
Se Se7 4 0.2369 0.6564 0.9755 1.0
O O8 4 0.0389 0.0946 0.7369 1.0
O O9 4 0.0773 0.6942 0.5098 1.0
O O10 4 0.1141 0.0759 0.1540 1.0
O O11 4 0.1959 0.1527 0.8877 1.0
O O12 4 0.2731 0.0230 0.5463 1.0
O O13 4 0.4263 0.6904 0.5056 1.0
O O14 4 0.4715 0.1197 0.3126 1.0
O O15 4 0.4793 0.6168 0.3412 1.0
]
|
[0.221,0.36,0.519,0.691,0.882,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,0.0,0.0,0.0,0.0,0.0,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2201563
|
C8H6Cl3NO
|
data_[H12C16N2Cl6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [3.9015]
_cell_length_b [12.6580]
_cell_length_c [9.6989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H6C8NCl3O]
_chemical_formula_sum '[H12 C16 N2 Cl6 O2]'
_cell_volume [468.4195]
_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 0.2823 0.4223 0.1718 1.0
H H1 2 0.3619 0.1043 0.6532 1.0
H H2 2 0.4523 0.1609 0.8001 1.0
H H3 2 0.5600 0.0700 0.1426 1.0
H H4 2 0.7540 0.1253 0.7261 1.0
H H5 2 0.8998 0.1661 0.4636 1.0
C C6 2 0.3892 0.2657 0.1900 1.0
C C7 2 0.4038 0.3710 0.2312 1.0
C C8 2 0.5259 0.1077 0.7419 1.0
C C9 2 0.5409 0.0026 0.8143 1.0
C C10 2 0.5715 0.1876 0.2755 1.0
C C11 2 0.6012 0.3983 0.3616 1.0
C C12 2 0.7718 0.2169 0.4053 1.0
C C13 2 0.7833 0.3212 0.4491 1.0
N N14 2 0.5578 0.0819 0.2298 1.0
Cl Cl15 2 0.0294 0.3532 0.6129 1.0
Cl Cl16 2 0.1329 0.2332 0.0279 1.0
Cl Cl17 2 0.6173 0.4708 0.9122 1.0
O O18 2 0.5370 0.0058 0.4383 1.0
]
|
[0.373,0.309,0.297,0.259,0.451,0.451,0.475,0.539,0.539,0.35,0.553,0.26,0.26,0.27,0.373,0.309,0.513,0.566,0.408,0.523,1.0,0.907,0.821,0.819,0.743,0.735,0.731,0.693,0.684,0.637,0.58,0.578,0.571,0.539,0.533,0.519,0.461,0.459,0.451,0.45]
|
COD
|
2243687
|
DyKMo2O8
|
data_[K4Dy4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.0776]
_cell_length_b [18.1214]
_cell_length_c [7.9428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [KDy(MoO4)2]
_chemical_formula_sum '[K4 Dy4 Mo8 O32]'
_cell_volume [730.8426]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2708 0.7500 1.0
Dy Dy1 4 0.0000 0.4941 0.2500 1.0
Mo Mo2 8 0.0196 0.1024 0.4835 1.0
O O3 8 0.1101 0.1900 0.0230 1.0
O O4 8 0.2291 0.1017 0.6610 1.0
O O5 8 0.2412 0.0945 0.3083 1.0
O O6 8 0.2489 0.0345 0.9951 1.0
]
|
[0.218,0.679,0.666,0.255,0.52,0.393,0.83,0.452,0.926,0.72,0.426,0.921,0.963,0.627,0.615,0.868,0.404,0.749,0.482,0.8,1.0,0.976,0.938,0.812,0.71,0.631,0.628,0.605,0.601,0.596,0.536,0.507,0.463,0.457,0.449,0.353,0.342,0.309,0.296,0.293]
|
COD
|
2213118
|
C3H10ClN3
|
data_[H160C48N48Cl16]
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 [Fddd]
_cell_length_a [6.7568]
_cell_length_b [15.7320]
_cell_length_c [23.3640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [H10C3N3Cl]
_chemical_formula_sum '[H160 C48 N48 Cl16]'
_cell_volume [2483.5459]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 32 0.0020 0.1465 0.0480 1.0
H H1 32 0.0680 0.1597 0.5817 1.0
H H2 32 0.0690 0.2194 0.0782 1.0
H H3 32 0.1030 0.1027 0.4380 1.0
H H4 32 0.1120 0.0821 0.5456 1.0
C C5 32 0.0181 0.1252 0.5525 1.0
C C6 16 0.0000 0.2403 0.0000 1.0
N N7 32 0.0154 0.1974 0.0490 1.0
N N8 16 0.0000 0.1751 0.5000 1.0
Cl Cl9 16 0.0000 0.0000 0.0844 1.0
]
|
[0.331,0.687,0.582,0.603,0.708,0.411,0.733,0.86,0.351,0.303,0.542,0.34,0.706,0.988,0.645,0.823,0.417,0.731,0.827,0.512,1.0,0.412,0.295,0.292,0.225,0.2,0.196,0.161,0.104,0.093,0.093,0.09,0.086,0.085,0.083,0.082,0.081,0.07,0.068,0.059]
|
COD
|
2014261
|
C6H16ClN
|
data_[H32C12N2Cl2]
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 [P31c]
_cell_length_a [8.2542]
_cell_length_b [8.2542]
_cell_length_c [6.9963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [H16C6NCl]
_chemical_formula_sum '[H32 C12 N2 Cl2]'
_cell_volume [412.8089]
_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 6 0.0220 0.7160 0.5720 1.0
H H1 6 0.0670 0.4754 0.6440 1.0
H H2 6 0.0740 0.2040 0.5920 1.0
H H3 6 0.1540 0.3330 0.4120 1.0
H H4 6 0.1970 0.4670 0.7930 1.0
H H5 2 0.3333 0.6667 0.4660 1.0
C C6 6 0.1403 0.8215 0.5507 1.0
C C7 6 0.1784 0.4789 0.6567 1.0
N N8 2 0.3333 0.6667 0.5913 1.0
Cl Cl9 2 0.3333 0.6667 0.1486 1.0
]
|
[0.399,0.643,0.368,0.239,0.277,0.311,0.197,0.395,0.509,0.278,0.311,0.567,0.567,0.571,0.837,0.399,0.895,0.571,0.137,0.675,1.0,0.995,0.924,0.903,0.862,0.606,0.605,0.568,0.562,0.56,0.55,0.496,0.476,0.463,0.461,0.454,0.452,0.447,0.354,0.291]
|
COD
|
2219331
|
C18H20N2O2
|
data_[H80C72N8O8]
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 [22.7076]
_cell_length_b [6.0374]
_cell_length_c [11.6789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C9NO]
_chemical_formula_sum '[H80 C72 N8 O8]'
_cell_volume [1575.6390]
_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 0.0085 0.4710 0.1293 1.0
H H1 8 0.0386 0.2220 0.4857 1.0
H H2 8 0.0438 0.4000 0.8208 1.0
H H3 8 0.0760 0.0672 0.1145 1.0
H H4 8 0.1329 0.3803 0.1653 1.0
H H5 8 0.1371 0.0375 0.8115 1.0
H H6 8 0.1920 0.4743 0.5407 1.0
H H7 8 0.2110 0.3126 0.3733 1.0
H H8 8 0.2337 0.0419 0.5731 1.0
H H9 8 0.2443 0.1047 0.7055 1.0
C C10 8 0.0184 0.4668 0.3110 1.0
C C11 8 0.0621 0.1750 0.4252 1.0
C C12 8 0.0995 0.1243 0.0639 1.0
C C13 8 0.1003 0.0202 0.9571 1.0
C C14 8 0.1336 0.3120 0.0941 1.0
C C15 8 0.1359 0.1069 0.8821 1.0
C C16 8 0.1690 0.3998 0.0197 1.0
C C17 8 0.1697 0.2970 0.9129 1.0
C C18 8 0.2365 0.4325 0.3588 1.0
N N19 8 0.0584 0.2758 0.3291 1.0
O O20 8 0.2014 0.3719 0.8317 1.0
]
|
[0.969,0.93,0.236,0.788,0.682,0.341,0.614,0.356,0.236,0.426,0.889,0.426,0.897,0.598,0.176,0.566,0.892,0.709,0.744,0.635,1.0,0.955,0.601,0.458,0.413,0.405,0.361,0.347,0.339,0.247,0.223,0.209,0.199,0.181,0.151,0.142,0.14,0.138,0.137,0.132]
|
COD
|
2238576
|
BaMn3O12P3
|
data_[Ba4Mn12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [10.3038]
_cell_length_b [14.0163]
_cell_length_c [6.7126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [BaMn3(PO4)3]
_chemical_formula_sum '[Ba4 Mn12 P12 O48]'
_cell_volume [969.4414]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2500 0.8850 1.0
Mn Mn1 8 0.2500 0.1324 0.2500 1.0
Mn Mn2 4 0.0000 0.0000 0.5000 1.0
P P3 8 0.2500 0.0709 0.7500 1.0
P P4 4 0.0000 0.2500 0.3968 1.0
O O5 16 0.1366 0.0007 0.3017 1.0
O O6 16 0.2105 0.1304 0.9279 1.0
O O7 8 0.0000 0.1600 0.5237 1.0
O O8 8 0.1185 0.2500 0.2553 1.0
]
|
[0.514,0.68,0.353,0.343,0.564,0.659,0.755,0.514,0.472,0.693,0.225,0.68,0.353,0.539,0.659,0.684,0.481,0.617,0.334,0.592,1.0,0.807,0.452,0.355,0.294,0.275,0.248,0.239,0.231,0.227,0.215,0.215,0.204,0.203,0.201,0.191,0.187,0.177,0.168,0.156]
|
COD
|
2300004
|
C2H2N4O3
|
data_[H8C8N16O12]
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 [9.3129]
_cell_length_b [5.4458]
_cell_length_c [9.0261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C2N4O3]
_chemical_formula_sum '[H8 C8 N16 O12]'
_cell_volume [448.6368]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0540 0.0020 0.6820 1.0
H H1 4 0.4170 0.1360 0.3010 1.0
C C2 4 0.2017 0.2401 0.2747 1.0
C C3 4 0.2620 0.5440 0.1427 1.0
N N4 4 0.1477 0.0538 0.6940 1.0
N N5 4 0.2493 0.7392 0.5489 1.0
N N6 4 0.3461 0.2348 0.2642 1.0
N N7 4 0.3846 0.0736 0.6817 1.0
O O8 4 0.1302 0.6368 0.5235 1.0
O O9 4 0.1367 0.0898 0.3401 1.0
O O10 4 0.3590 0.6752 0.5021 1.0
]
|
[0.32,0.366,0.32,0.365,0.766,0.324,0.873,0.537,0.438,0.678,0.57,0.375,0.676,0.73,0.283,0.263,0.895,0.324,0.627,0.283,1.0,0.833,0.603,0.576,0.439,0.265,0.238,0.206,0.176,0.171,0.152,0.13,0.127,0.122,0.119,0.113,0.11,0.107,0.107,0.089]
|
COD
|
2018254
|
H8NO11RbTe4
|
data_[Rb8Te32N8O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
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 [24.6464]
_cell_length_b [6.5830]
_cell_length_c [18.6040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbTe4NO11]
_chemical_formula_sum '[Rb8 Te32 N8 O88]'
_cell_volume [2435.6336]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1027 0.3928 0.6374 0.61
Rb Rb1 4 0.0000 0.0696 0.7500 0.78
Te Te2 8 0.1467 0.1748 0.4624 1.0
Te Te3 8 0.1819 0.3082 0.9022 1.0
Te Te4 8 0.1947 0.1219 0.3154 1.0
Te Te5 8 0.1980 0.1309 0.1431 1.0
N N6 8 0.0120 0.0320 0.0610 0.5
N N7 8 0.0160 0.0100 0.1110 0.5
O O8 8 0.0400 0.4960 0.7214 1.0
O O9 8 0.0550 0.3600 0.9797 1.0
O O10 8 0.0640 0.2950 0.4106 1.0
O O11 8 0.1220 0.0980 0.9244 1.0
O O12 8 0.1350 0.2150 0.3444 1.0
O O13 8 0.1390 0.1870 0.1955 1.0
O O14 8 0.1400 0.9160 0.0715 1.0
O O15 8 0.1580 0.1450 0.7971 1.0
O O16 8 0.2390 0.4760 0.8812 1.0
O O17 8 0.2490 0.9950 0.2530 1.0
O O18 8 0.2500 0.0960 0.9628 1.0
]
|
[0.808,0.309,0.827,0.221,0.323,0.427,0.659,0.506,0.522,0.986,0.299,0.556,0.83,0.945,0.629,0.699,0.297,0.246,0.412,0.46,1.0,0.838,0.834,0.781,0.576,0.553,0.518,0.397,0.39,0.389,0.348,0.346,0.328,0.316,0.285,0.284,0.265,0.261,0.257,0.252]
|
COD
|
2202538
|
C8H16N2O10V
|
data_[V4H64C32N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [14.5790]
_cell_length_b [11.8660]
_cell_length_c [8.7580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [VH16C8(NO5)2]
_chemical_formula_sum '[V4 H64 C32 N8 O40]'
_cell_volume [1268.7817]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.3923 0.7500 1.0
H H1 8 0.0347 0.1498 0.1210 1.0
H H2 8 0.0462 0.1684 0.8330 1.0
H H3 8 0.0481 0.3031 0.4390 1.0
H H4 8 0.0728 0.0823 0.4070 1.0
H H5 8 0.1215 0.2800 0.3860 1.0
H H6 8 0.1403 0.2405 0.5450 1.0
H H7 8 0.1851 0.0612 0.8010 1.0
H H8 8 0.2128 0.4854 0.5700 1.0
C C9 8 0.0245 0.1507 0.3512 1.0
C C10 8 0.1678 0.3760 0.1432 1.0
C C11 8 0.2405 0.3941 0.9348 1.0
C C12 8 0.2412 0.4378 0.0986 1.0
N N13 8 0.0906 0.2541 0.4415 1.0
O O14 8 0.0672 0.3615 0.0152 1.0
O O15 8 0.1483 0.3679 0.7901 1.0
O O16 8 0.1714 0.1127 0.0539 1.0
O O17 8 0.2066 0.3437 0.3017 1.0
O O18 4 0.0000 0.2041 0.7500 1.0
O O19 4 0.0000 0.4732 0.2500 1.0
]
|
[0.472,0.451,0.692,0.642,0.754,0.465,0.797,0.552,0.14,0.739,0.422,0.451,0.924,0.891,0.322,0.924,0.622,0.602,0.931,0.322,1.0,0.561,0.553,0.511,0.471,0.358,0.287,0.262,0.255,0.235,0.235,0.23,0.224,0.213,0.209,0.191,0.183,0.183,0.176,0.175]
|
COD
|
2200804
|
C12H18F12FeN6Sb2
|
data_[Fe3Sb6H54C36N18F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
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 [R-3]
_cell_length_a [11.3398]
_cell_length_b [11.3398]
_cell_length_c [17.3584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [FeSb2H18C12(NF2)6]
_chemical_formula_sum '[Fe3 Sb6 H54 C36 N18 F36]'
_cell_volume [1933.0857]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 3 0.0000 0.0000 0.0000 1.0
Sb Sb1 6 0.0000 0.0000 0.3285 1.0
H H2 18 0.0037 0.3277 0.5316 1.0
H H3 18 0.0211 0.7745 0.2010 1.0
H H4 18 0.0326 0.2575 0.4597 1.0
C C5 18 0.0009 0.7559 0.8990 1.0
C C6 18 0.0016 0.6452 0.8570 1.0
N N7 18 0.0008 0.8427 0.9308 1.0
F F8 18 0.0015 0.8648 0.3862 1.0
F F9 18 0.0049 0.8683 0.7325 1.0
]
|
[0.433,0.272,0.349,0.35,0.415,0.732,0.349,0.727,0.947,0.773,0.791,0.71,0.523,0.54,0.945,0.813,0.931,0.652,0.694,0.773,1.0,0.606,0.539,0.514,0.448,0.434,0.427,0.404,0.383,0.381,0.334,0.329,0.311,0.307,0.293,0.284,0.278,0.211,0.204,0.202]
|
COD
|
2235054
|
C6H4Br2ClN
|
data_[H16C24Br8N4Cl4]
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/c]
_cell_length_a [13.3132]
_cell_length_b [3.9387]
_cell_length_c [16.8448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C6Br2NCl]
_chemical_formula_sum '[H16 C24 Br8 N4 Cl4]'
_cell_volume [802.7024]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0877 0.7105 0.8062 1.0
H H1 4 0.2522 0.1560 0.1317 1.0
H H2 4 0.3635 0.2172 0.6920 1.0
H H3 4 0.3843 0.1564 0.4677 1.0
C C4 4 0.1545 0.6082 0.8148 1.0
C C5 4 0.1776 0.5295 0.7449 1.0
C C6 4 0.2315 0.5335 0.8980 1.0
C C7 4 0.2774 0.1234 0.2541 1.0
C C8 4 0.3319 0.1104 0.4114 1.0
C C9 4 0.3529 0.1843 0.3400 1.0
Br Br10 4 0.0708 0.6371 0.6312 1.0
Br Br11 4 0.4928 0.1327 0.8590 1.0
N N12 4 0.3006 0.1965 0.1839 1.0
Cl Cl13 4 0.2028 0.6350 0.9868 1.0
]
|
[0.529,0.658,0.527,0.258,0.519,0.528,0.829,0.175,0.544,0.759,0.429,0.845,0.58,0.236,0.774,0.601,0.88,0.601,0.96,0.599,1.0,0.729,0.642,0.628,0.497,0.49,0.483,0.482,0.437,0.424,0.406,0.404,0.396,0.362,0.348,0.333,0.328,0.305,0.277,0.269]
|
COD
|
2216474
|
C12H10CuN2O6
|
data_[Cu4H40C48N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3254]
_cell_length_b [7.8829]
_cell_length_c [13.1264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH10C12(NO3)2]
_chemical_formula_sum '[Cu4 H40 C48 N8 O24]'
_cell_volume [1152.1913]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.2969 0.7500 1.0
H H1 8 0.1249 0.2802 0.5168 1.0
H H2 8 0.1512 0.2144 0.9628 1.0
H H3 8 0.1890 0.4120 0.6990 1.0
H H4 8 0.2056 0.0164 0.5702 1.0
H H5 8 0.2350 0.2680 0.7580 1.0
C C6 8 0.0228 0.3739 0.1493 1.0
C C7 8 0.0292 0.0671 0.3067 1.0
C C8 8 0.0429 0.2073 0.3729 1.0
C C9 8 0.1107 0.1873 0.4726 1.0
C C10 8 0.1272 0.1062 0.9393 1.0
C C11 8 0.1567 0.0301 0.5057 1.0
N N12 8 0.0654 0.0880 0.8425 1.0
O O13 8 0.0395 0.4918 0.8612 1.0
O O14 8 0.1348 0.3655 0.1727 1.0
O O15 8 0.1750 0.3093 0.7158 1.0
]
|
[0.675,0.308,0.444,0.359,0.395,0.152,0.342,0.467,0.463,0.578,0.429,0.212,0.611,0.502,0.683,0.935,0.632,0.414,0.472,0.901,1.0,0.642,0.42,0.392,0.321,0.295,0.283,0.279,0.265,0.248,0.243,0.243,0.221,0.216,0.189,0.176,0.173,0.169,0.167,0.164]
|
COD
|
2220544
|
C7H3ClN2O2
|
data_[H6C14N4Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2260]
_cell_length_b [7.7610]
_cell_length_c [7.7970]
_cell_angle_alpha [110.2700]
_cell_angle_beta [91.8600]
_cell_angle_gamma [107.2200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H3C7N2ClO2]
_chemical_formula_sum '[H6 C14 N4 Cl2 O4]'
_cell_volume [387.3237]
_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 0.2999 0.6648 0.1892 1.0
H H1 2 0.3319 0.1488 0.1444 1.0
H H2 2 0.3418 0.7057 0.7106 1.0
C C3 2 0.0867 0.2967 0.0690 1.0
C C4 2 0.2863 0.3882 0.1587 1.0
C C5 2 0.3307 0.4305 0.6717 1.0
C C6 2 0.3710 0.5906 0.2117 1.0
C C7 2 0.3897 0.2830 0.1843 1.0
C C8 2 0.4139 0.6306 0.7290 1.0
C C9 2 0.4384 0.3252 0.7025 1.0
N N10 2 0.0736 0.7724 0.0090 1.0
N N11 2 0.3567 0.1130 0.6413 1.0
Cl Cl12 2 0.0880 0.3226 0.5711 1.0
O O13 2 0.2991 0.0203 0.4775 1.0
O O14 2 0.3498 0.0413 0.7577 1.0
]
|
[0.29,0.336,0.257,0.436,0.308,0.354,0.348,0.315,0.404,0.235,0.276,0.596,0.549,0.442,0.44,0.324,0.37,0.166,0.298,0.479,1.0,0.493,0.341,0.245,0.174,0.174,0.154,0.148,0.143,0.139,0.129,0.128,0.117,0.113,0.113,0.11,0.097,0.097,0.091,0.09]
|
COD
|
2242447
|
C6H2Br4
|
data_[H4C12Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9431]
_cell_length_b [10.7566]
_cell_length_c [10.0216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HC3Br2]
_chemical_formula_sum '[H4 C12 Br8]'
_cell_volume [415.4630]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.3041 0.6472 0.6423 1.0
C C1 4 0.0054 0.1214 0.0414 1.0
C C2 4 0.1807 0.5866 0.5857 1.0
C C3 4 0.1928 0.0358 0.1328 1.0
Br Br4 4 0.0087 0.2087 0.5943 1.0
Br Br5 4 0.4535 0.0746 0.3015 1.0
]
|
[0.271,0.309,0.306,0.555,0.356,0.349,0.521,0.586,0.379,0.714,0.343,0.664,0.6,0.561,0.677,0.273,0.955,0.559,0.984,0.355,1.0,0.913,0.853,0.77,0.711,0.619,0.55,0.521,0.486,0.472,0.393,0.383,0.38,0.35,0.344,0.322,0.314,0.305,0.291,0.283]
|
COD
|
4311660
|
BeD4Li2
|
data_[Li16Be8H32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0623]
_cell_length_b [8.3378]
_cell_length_c [8.3465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2BeH4]
_chemical_formula_sum '[Li16 Be8 H32]'
_cell_volume [490.5179]
_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
[
Li Li0 4 0.1219 0.2136 0.4176 1.0
Li Li1 4 0.1539 0.5776 0.4077 1.0
Li Li2 4 0.3121 0.5777 0.0595 1.0
Li Li3 4 0.4128 0.5737 0.7073 1.0
Be Be4 4 0.0348 0.5681 0.7982 1.0
Be Be5 4 0.4859 0.2090 0.0630 1.0
H H6 4 0.0018 0.2137 0.6197 1.0
H H7 4 0.0286 0.5947 0.6329 1.0
H H8 4 0.0970 0.5585 0.1689 1.0
H H9 4 0.2122 0.0046 0.3508 1.0
H H10 4 0.3326 0.1255 0.9808 1.0
H H11 4 0.3568 0.7002 0.5344 1.0
H H12 4 0.4379 0.1277 0.5920 1.0
H H13 4 0.4579 0.6331 0.2898 1.0
]
|
[0.358,0.281,0.634,0.412,0.385,0.748,0.877,0.433,0.337,0.395,0.746,0.914,0.268,0.645,0.8,0.627,0.513,0.493,0.853,0.608,1.0,0.492,0.415,0.395,0.35,0.326,0.31,0.303,0.286,0.278,0.258,0.257,0.257,0.253,0.251,0.216,0.203,0.195,0.189,0.184]
|
COD
|
2237683
|
C10H16Cl8N4Sn
|
data_[Sn4H64C40N16Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.3704]
_cell_length_b [16.7018]
_cell_length_c [11.9379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SnH16C10(NCl2)4]
_chemical_formula_sum '[Sn4 H64 C40 N16 Cl32]'
_cell_volume [2067.6962]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0000 0.0000 1.0
H H1 8 0.0040 0.1730 0.2620 1.0
H H2 8 0.0290 0.6308 0.7880 1.0
H H3 8 0.0740 0.5960 0.2430 1.0
H H4 8 0.1190 0.0907 0.4103 1.0
H H5 8 0.1360 0.0841 0.6030 1.0
H H6 8 0.1390 0.6744 0.2270 1.0
H H7 8 0.1950 0.6813 0.8700 1.0
H H8 8 0.2277 0.6889 0.0474 1.0
C C9 8 0.0311 0.6299 0.8627 1.0
C C10 8 0.0544 0.6381 0.0889 1.0
C C11 8 0.0563 0.1063 0.4574 1.0
C C12 8 0.0668 0.1022 0.5719 1.0
C C13 8 0.1505 0.6661 0.0217 1.0
N N14 8 0.0670 0.6448 0.2100 1.0
N N15 8 0.1357 0.6607 0.9108 1.0
Cl Cl16 8 0.0489 0.6418 0.5093 1.0
Cl Cl17 8 0.1542 0.0272 0.1469 1.0
Cl Cl18 8 0.1625 0.0154 0.8561 1.0
Cl Cl19 8 0.1860 0.2445 0.2561 1.0
]
|
[0.481,0.386,0.252,0.341,0.357,0.217,0.602,0.564,0.437,0.506,0.407,0.576,0.323,0.703,0.705,0.81,0.165,0.56,0.489,0.515,1.0,0.995,0.933,0.831,0.736,0.598,0.594,0.571,0.509,0.485,0.479,0.46,0.457,0.448,0.447,0.437,0.413,0.406,0.399,0.36]
|
COD
|
2204539
|
Eu2H16O20S3
|
data_[Eu8H64S12O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5029]
_cell_length_b [6.7601]
_cell_length_c [18.2628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Eu2H16S3O20]
_chemical_formula_sum '[Eu8 H64 S12 O80]'
_cell_volume [1629.0211]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 8 0.1676 0.4773 0.3925 1.0
H H1 8 0.0064 0.1908 0.4028 1.0
H H2 8 0.0066 0.3184 0.0473 1.0
H H3 8 0.0076 0.2157 0.8477 1.0
H H4 8 0.0434 0.3868 0.6451 1.0
H H5 8 0.1186 0.0688 0.5162 1.0
H H6 8 0.1390 0.1166 0.0155 1.0
H H7 8 0.1803 0.0429 0.1993 1.0
H H8 8 0.2369 0.4741 0.2524 1.0
S S9 8 0.2164 0.4703 0.0892 1.0
S S10 4 0.0000 0.1753 0.2500 1.0
O O11 8 0.0143 0.3361 0.8590 1.0
O O12 8 0.0331 0.0515 0.1929 1.0
O O13 8 0.0402 0.2634 0.4363 1.0
O O14 8 0.0849 0.3008 0.2870 1.0
O O15 8 0.1444 0.4206 0.0171 1.0
O O16 8 0.1550 0.0163 0.0426 1.0
O O17 8 0.1615 0.4646 0.1499 1.0
O O18 8 0.2008 0.1759 0.8976 1.0
O O19 8 0.2408 0.0073 0.2028 1.0
O O20 8 0.2424 0.1670 0.4196 1.0
]
|
[0.45,0.594,0.3,0.498,0.951,0.973,0.671,0.802,0.874,0.863,0.593,0.638,0.876,0.221,0.575,0.549,0.418,0.814,0.619,0.743,1.0,0.958,0.946,0.924,0.859,0.79,0.751,0.742,0.728,0.722,0.7,0.689,0.674,0.657,0.644,0.639,0.636,0.622,0.611,0.607]
|
COD
|
2108691
|
BBi4IO7
|
data_[Bi4B1I1O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.9590]
_cell_length_b [3.9690]
_cell_length_c [13.4530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Bi4BIO7]
_chemical_formula_sum '[Bi4 B1 I1 O7]'
_cell_volume [211.3906]
_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
[
Bi Bi0 4 0.0000 0.0000 0.3424 1.0
I I1 2 0.0000 0.0000 0.0000 0.5
B B2 2 0.0000 0.0000 0.0000 0.5
O O3 8 0.0000 0.1020 0.0931 0.125
O O4 8 0.1200 0.3180 0.0000 0.125
O O5 8 0.2410 0.5000 0.4400 0.125
O O6 4 0.0000 0.5000 0.2489 1.0
]
|
[0.91,0.899,0.334,0.532,0.294,0.695,0.901,0.588,0.588,0.385,0.334,0.606,0.606,0.53,0.695,0.974,0.697,0.974,0.899,0.916,1.0,0.94,0.797,0.794,0.671,0.37,0.268,0.17,0.102,0.097,0.094,0.089,0.079,0.072,0.065,0.061,0.053,0.053,0.05,0.048]
|
COD
|
2236814
|
C7H10N2
|
data_[H40C28N8]
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 [11.8360]
_cell_length_b [7.7160]
_cell_length_c [7.7430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C7N2]
_chemical_formula_sum '[H40 C28 N8]'
_cell_volume [707.0858]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0310 0.1500 0.7790 1.0
H H1 4 0.0829 0.5612 0.0799 1.0
H H2 4 0.1046 0.1250 0.9580 1.0
H H3 4 0.1270 0.2110 0.3230 1.0
H H4 4 0.2116 0.7340 0.9427 1.0
H H5 4 0.2929 0.2430 0.9740 1.0
H H6 4 0.3996 0.7206 0.0211 1.0
H H7 4 0.4043 0.1500 0.9780 1.0
H H8 4 0.4528 0.0960 0.3010 1.0
H H9 4 0.4769 0.5700 0.7100 1.0
C C10 4 0.1056 0.1661 0.8346 1.0
C C11 4 0.1586 0.5559 0.1128 1.0
C C12 4 0.1912 0.0563 0.7446 1.0
C C13 4 0.2353 0.6592 0.0300 1.0
C C14 4 0.3047 0.0637 0.7936 1.0
C C15 4 0.3475 0.6510 0.0773 1.0
C C16 4 0.3840 0.5402 0.2077 1.0
N N17 4 0.3453 0.1783 0.9218 1.0
N N18 4 0.4973 0.5349 0.2627 1.0
]
|
[0.199,0.299,0.199,0.211,0.307,0.334,0.127,0.552,0.256,0.686,0.595,0.166,0.424,0.671,0.255,0.486,0.468,0.306,0.299,0.818,1.0,0.924,0.742,0.601,0.509,0.427,0.255,0.184,0.179,0.173,0.172,0.166,0.164,0.162,0.161,0.158,0.157,0.156,0.15,0.13]
|
COD
|
2006096
|
BaF6Tb
|
data_[Ba4Tb4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [7.7610]
_cell_length_b [11.5130]
_cell_length_c [5.5234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [BaTbF6]
_chemical_formula_sum '[Ba4 Tb4 F24]'
_cell_volume [493.5290]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2500 0.4436 1
Tb Tb1 4 0.2500 0.0000 0.0000 1
F F2 16 0.1940 0.1281 0.7459 1
F F3 8 0.0000 0.0700 0.1557 1
]
|
[0.753,0.395,0.836,0.825,0.479,0.393,0.877,0.645,0.601,0.636,0.831,0.668,0.308,0.636,0.748,0.937,0.817,0.582,0.696,0.613,1.0,0.971,0.967,0.883,0.872,0.869,0.845,0.829,0.73,0.678,0.659,0.593,0.551,0.541,0.488,0.46,0.404,0.395,0.389,0.361]
|
COD
|
2105961
|
C20H20N4
|
data_[H20C20N4]
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 [6.6267]
_cell_length_b [8.3540]
_cell_length_c [8.6889]
_cell_angle_alpha [83.8760]
_cell_angle_beta [72.8810]
_cell_angle_gamma [70.6760]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C5N]
_chemical_formula_sum '[H20 C20 N4]'
_cell_volume [433.7803]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0776 0.2525 0.4632 1.0
H H1 2 0.0891 0.8011 0.3872 1.0
H H2 2 0.1251 0.8988 0.8882 1.0
H H3 2 0.1580 0.4700 0.1413 1.0
H H4 2 0.2160 0.6198 0.6416 1.0
H H5 2 0.2759 0.0257 0.5971 1.0
H H6 2 0.2869 0.8996 0.0887 1.0
H H7 2 0.3028 0.9687 0.4237 1.0
H H8 2 0.3282 0.4578 0.3442 1.0
H H9 2 0.3946 0.6879 0.5174 1.0
C C10 2 0.0144 0.1626 0.5083 1.0
C C11 2 0.1973 0.0035 0.5279 1.0
C C12 2 0.2682 0.8262 0.8814 1.0
C C13 2 0.2781 0.7126 0.6182 1.0
C C14 2 0.3094 0.3902 0.1361 1.0
C C15 2 0.3220 0.2874 0.8799 1.0
C C16 2 0.3641 0.8265 0.0021 1.0
C C17 2 0.3807 0.7199 0.7500 1.0
C C18 2 0.4070 0.3867 0.2563 1.0
C C19 2 0.4240 0.2826 0.0063 1.0
N N20 2 0.1041 0.8680 0.5979 1.0
N N21 2 0.2387 0.2955 0.7803 1.0
]
|
[0.3,0.228,0.253,0.234,0.268,0.25,0.554,0.471,0.472,0.517,0.33,0.857,0.534,0.279,0.403,0.449,0.362,0.398,0.596,0.517,1.0,0.793,0.51,0.378,0.374,0.326,0.279,0.18,0.172,0.144,0.122,0.119,0.113,0.106,0.104,0.098,0.097,0.088,0.084,0.084]
|
COD
|
2208852
|
C7H8N4
|
data_[H16C14N8]
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_12_12]
_cell_length_a [8.0357]
_cell_length_b [10.5450]
_cell_length_c [4.3613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H8C7N4]
_chemical_formula_sum '[H16 C14 N8]'
_cell_volume [369.5611]
_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 0.0480 0.2476 0.0418 1.0
H H1 4 0.0594 0.5590 0.7685 1.0
H H2 4 0.0849 0.8859 0.4882 1.0
H H3 4 0.2206 0.0650 0.7348 1.0
C C4 4 0.1230 0.3041 0.1293 1.0
C C5 4 0.1773 0.8805 0.6159 1.0
C C6 4 0.2487 0.4802 0.2497 1.0
C C7 2 0.0000 0.5000 0.8994 1.0
N N8 4 0.1182 0.4308 0.0844 1.0
N N9 4 0.2438 0.2701 0.3079 1.0
]
|
[0.336,0.274,0.46,0.154,0.487,0.258,0.47,0.501,0.477,0.741,0.093,0.563,0.499,0.61,0.812,0.822,0.831,0.69,0.754,0.263,1.0,0.841,0.711,0.521,0.52,0.347,0.191,0.183,0.144,0.136,0.125,0.125,0.12,0.114,0.093,0.087,0.083,0.079,0.075,0.072]
|
COD
|
2237525
|
C6H7N3
|
data_[H28C24N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.0368]
_cell_length_b [15.5642]
_cell_length_c [10.8500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7(C2N)3]
_chemical_formula_sum '[H28 C24 N12]'
_cell_volume [675.8873]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1698 0.6914 0.6251 1.0
H H1 4 0.2019 0.5562 0.5941 1.0
H H2 4 0.2061 0.1377 0.6241 1.0
H H3 4 0.2401 0.0017 0.2132 1.0
H H4 4 0.3614 0.0457 0.6179 1.0
H H5 4 0.4458 0.0206 0.8517 1.0
H H6 4 0.4577 0.6253 0.9316 1.0
C C7 4 0.1665 0.6576 0.1873 1.0
C C8 4 0.2937 0.6929 0.7036 1.0
C C9 4 0.3330 0.7264 0.2562 1.0
C C10 4 0.3449 0.5418 0.6690 1.0
C C11 4 0.4109 0.1056 0.6305 1.0
C C12 4 0.4719 0.2020 0.1311 1.0
N N13 4 0.0355 0.6014 0.1341 1.0
N N14 4 0.3162 0.1772 0.0428 1.0
N N15 4 0.4033 0.6181 0.7469 1.0
]
|
[0.282,0.278,0.126,0.471,0.247,0.334,0.425,0.27,0.37,0.376,0.278,0.507,0.295,0.274,0.567,0.66,0.517,0.265,0.356,0.336,1.0,0.684,0.616,0.368,0.343,0.253,0.238,0.186,0.185,0.173,0.169,0.154,0.144,0.12,0.099,0.091,0.091,0.087,0.087,0.086]
|
COD
|
2218340
|
C8H6N2O2
|
data_[H24C32N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8946]
_cell_length_b [7.6350]
_cell_length_c [26.3569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4NO]
_chemical_formula_sum '[H24 C32 N8 O8]'
_cell_volume [778.1466]
_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 0.0331 0.1238 0.8230 1.0
H H1 4 0.0968 0.5535 0.3970 1.0
H H2 4 0.1093 0.6182 0.2193 1.0
H H3 4 0.1814 0.0513 0.9481 1.0
H H4 4 0.1928 0.0213 0.0676 1.0
H H5 4 0.4030 0.0880 0.5907 1.0
C C6 4 0.0077 0.0279 0.9199 1.0
C C7 4 0.0526 0.7165 0.6594 1.0
C C8 4 0.0896 0.6955 0.6079 1.0
C C9 4 0.1389 0.6299 0.1850 1.0
C C10 4 0.2210 0.6612 0.0827 1.0
C C11 4 0.2676 0.6787 0.0294 1.0
C C12 4 0.2706 0.0071 0.6588 1.0
C C13 4 0.3143 0.5051 0.1078 1.0
N N14 4 0.3068 0.6958 0.9876 1.0
N N15 4 0.3690 0.1702 0.6861 1.0
O O16 4 0.2877 0.1886 0.7290 1.0
O O17 4 0.4693 0.7205 0.3348 1.0
]
|
[0.258,0.293,0.275,0.259,0.46,0.198,0.281,0.339,0.346,0.374,0.477,0.363,0.15,0.287,0.437,0.536,0.226,0.878,0.455,0.228,1.0,0.571,0.449,0.323,0.296,0.258,0.215,0.2,0.197,0.196,0.166,0.165,0.15,0.144,0.139,0.135,0.132,0.131,0.129,0.128]
|
COD
|
2203673
|
C14H12CoN2O10
|
data_[Co1H12C14N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0699]
_cell_length_b [6.6184]
_cell_length_c [12.3638]
_cell_angle_alpha [94.7100]
_cell_angle_beta [98.5000]
_cell_angle_gamma [110.1850]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH12C14(NO5)2]
_chemical_formula_sum '[Co1 H12 C14 N2 O10]'
_cell_volume [381.1260]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.5000 0.0000 0.5000 1.0
H H1 2 0.0140 0.7440 0.5380 1.0
H H2 2 0.0602 0.0633 0.2960 1.0
H H3 2 0.1126 0.4398 0.9386 1.0
H H4 2 0.2129 0.4498 0.1708 1.0
H H5 2 0.2140 0.6890 0.5900 1.0
H H6 2 0.4027 0.8966 0.9053 1.0
C C7 2 0.0115 0.3592 0.8705 1.0
C C8 2 0.0496 0.1708 0.8332 1.0
C C9 2 0.0915 0.9390 0.2703 1.0
C C10 2 0.1793 0.5741 0.1948 1.0
C C11 2 0.2471 0.0945 0.9061 1.0
C C12 2 0.3182 0.6948 0.2958 1.0
C C13 2 0.4589 0.3642 0.6307 1.0
N N14 2 0.2723 0.8731 0.3351 1.0
O O15 2 0.1765 0.7810 0.5643 1.0
O O16 2 0.2923 0.9292 0.8610 1.0
O O17 2 0.3484 0.2457 0.5379 1.0
O O18 2 0.3538 0.1869 0.0009 1.0
O O19 2 0.4014 0.5193 0.6676 1.0
]
|
[0.319,0.292,0.448,0.555,0.339,0.241,0.661,0.585,0.499,0.327,0.169,0.502,0.471,0.355,0.524,0.426,0.455,0.24,0.532,0.664,1.0,0.255,0.228,0.227,0.215,0.164,0.142,0.136,0.135,0.13,0.126,0.124,0.123,0.118,0.118,0.116,0.113,0.113,0.11,0.109]
|
COD
|
2228995
|
C8H6O5Sr
|
data_[Sr8H48C64O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.1308]
_cell_length_b [20.0592]
_cell_length_c [11.8724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SrH6C8O5]
_chemical_formula_sum '[Sr8 H48 C64 O40]'
_cell_volume [1698.2061]
_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
[
Sr Sr0 8 0.1119 0.2362 0.0649 1.0
H H1 8 0.0050 0.2470 0.3350 1.0
H H2 8 0.0147 0.5509 0.7269 1.0
H H3 8 0.0540 0.6868 0.6690 1.0
H H4 8 0.0651 0.0618 0.2041 1.0
H H5 8 0.1869 0.5701 0.5068 1.0
H H6 8 0.2329 0.0434 0.0285 1.0
C C7 8 0.0740 0.5267 0.7834 1.0
C C8 8 0.0856 0.6308 0.8981 1.0
C C9 8 0.1036 0.0409 0.2700 1.0
C C10 8 0.1331 0.5584 0.8814 1.0
C C11 8 0.1900 0.0779 0.3539 1.0
C C12 8 0.2083 0.1522 0.3405 1.0
C C13 8 0.2244 0.5221 0.9639 1.0
C C14 8 0.2475 0.5459 0.4508 1.0
O O15 8 0.0220 0.1581 0.6720 1.0
O O16 8 0.0545 0.7223 0.6323 1.0
O O17 8 0.1373 0.1788 0.2543 1.0
O O18 8 0.1481 0.6612 0.9836 1.0
O O19 8 0.2145 0.6849 0.4182 1.0
]
|
[0.502,0.196,0.222,0.664,0.41,0.376,0.48,0.629,0.173,0.578,0.298,0.389,0.306,0.358,0.295,0.928,0.334,0.386,0.834,0.597,1.0,0.89,0.793,0.678,0.636,0.625,0.622,0.606,0.604,0.594,0.574,0.53,0.511,0.51,0.495,0.493,0.493,0.46,0.459,0.458]
|
COD
|
2242096
|
CH5IN2
|
data_[H20C4I4N8]
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 [4.8211]
_cell_length_b [13.7760]
_cell_length_c [7.0113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5CIN2]
_chemical_formula_sum '[H20 C4 I4 N8]'
_cell_volume [461.0589]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1352 0.2118 0.2776 1.0
H H1 4 0.2515 0.1168 0.3801 1.0
H H2 4 0.2750 0.5826 0.4350 1.0
H H3 4 0.3749 0.5352 0.2546 1.0
H H4 4 0.4233 0.2006 0.0637 1.0
C C5 4 0.4296 0.1522 0.1606 1.0
I I6 4 0.1334 0.6142 0.7998 1.0
N N7 4 0.2540 0.1611 0.2860 1.0
N N8 4 0.3880 0.5829 0.3431 1.0
]
|
[0.586,0.252,0.337,0.277,0.615,0.356,0.395,0.605,0.43,0.51,0.932,0.294,0.826,0.671,0.345,0.956,0.515,0.926,0.958,0.532,1.0,0.95,0.77,0.718,0.62,0.594,0.57,0.556,0.505,0.485,0.461,0.445,0.441,0.434,0.416,0.404,0.402,0.392,0.383,0.374]
|
COD
|
2022647
|
C4H8BrN3O
|
data_[H32C16Br4N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7252]
_cell_length_b [7.7772]
_cell_length_c [12.8649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C4BrN3O]
_chemical_formula_sum '[H32 C16 Br4 N12 O4]'
_cell_volume [721.7934]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0770 0.2101 0.9405 1.0
H H1 4 0.1305 0.0386 0.9189 1.0
H H2 4 0.2050 0.0280 0.3990 1.0
H H3 4 0.2515 0.5582 0.2288 1.0
H H4 4 0.2687 0.5990 0.3543 1.0
H H5 4 0.3476 0.2390 0.2103 1.0
H H6 4 0.4477 0.5757 0.3549 1.0
H H7 4 0.4651 0.7416 0.1545 1.0
C C8 4 0.2288 0.2241 0.8786 1.0
C C9 4 0.3226 0.5373 0.3177 1.0
C C10 4 0.3505 0.0614 0.3299 1.0
C C11 4 0.4014 0.2289 0.2997 1.0
Br Br12 4 0.0870 0.7230 0.9550 1.0
N N13 4 0.1347 0.1490 0.9171 1.0
N N14 4 0.2445 0.1034 0.3749 1.0
N N15 4 0.3225 0.1452 0.8405 1.0
O O16 4 0.3936 0.5805 0.8200 1.0
]
|
[0.307,0.279,0.634,0.342,0.316,0.201,0.228,0.392,0.396,0.288,0.315,0.572,0.504,0.345,0.555,0.345,0.409,0.493,0.417,0.519,1.0,0.282,0.272,0.236,0.221,0.204,0.197,0.195,0.192,0.182,0.165,0.16,0.159,0.159,0.153,0.15,0.136,0.135,0.134,0.126]
|
COD
|
1560823
|
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 [8.7170]
_cell_length_b [8.8840]
_cell_length_c [12.9110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [999.8106]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2224 0.6909 0.5015 1.0
P P1 4 0.0100 0.0066 0.2026 1.0
P P2 4 0.1855 0.2446 1.0000 1.0
P P3 4 0.2524 0.0467 0.6655 1.0
P P4 4 0.2757 0.0517 0.3360 1.0
P P5 4 0.4918 0.5034 0.3279 1.0
O O6 4 0.0309 0.1863 0.4935 1.0
O O7 4 0.0852 0.6198 0.3521 1.0
O O8 4 0.0875 0.0691 0.7067 1.0
O O9 4 0.0880 0.6164 0.6495 1.0
O O10 4 0.1320 0.1006 0.2707 1.0
O O11 4 0.2089 0.0806 0.9990 1.0
O O12 4 0.2672 0.5965 0.8840 1.0
O O13 4 0.2761 0.1929 0.6007 1.0
O O14 4 0.2796 0.5937 0.1095 1.0
O O15 4 0.2959 0.1864 0.4124 1.0
O O16 4 0.3610 0.0795 0.7597 1.0
O O17 4 0.4140 0.0834 0.2639 1.0
O O18 4 0.4163 0.6158 0.6225 1.0
O O19 4 0.4218 0.6248 0.3884 1.0
]
|
[0.275,0.341,0.272,0.344,0.572,0.673,0.569,0.466,0.525,0.524,0.668,0.46,0.226,0.476,0.634,0.473,0.667,0.915,0.675,0.706,1.0,0.936,0.865,0.828,0.775,0.749,0.711,0.708,0.699,0.668,0.647,0.629,0.573,0.566,0.531,0.524,0.514,0.514,0.495,0.492]
|
COD
|
2225361
|
C7H7NO3
|
data_[H28C28N4O12]
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 [7.2429]
_cell_length_b [10.3470]
_cell_length_c [9.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7NO3]
_chemical_formula_sum '[H28 C28 N4 O12]'
_cell_volume [716.2008]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0699 0.1157 0.4644 1.0
H H1 4 0.1010 0.5710 0.3100 1.0
H H2 4 0.1772 0.7237 0.8860 1.0
H H3 4 0.2479 0.1054 0.4026 1.0
H H4 4 0.2665 0.0675 0.5590 1.0
H H5 4 0.3944 0.0628 0.1838 1.0
H H6 4 0.4662 0.6458 0.7545 1.0
C C7 4 0.1753 0.5848 0.4007 1.0
C C8 4 0.1852 0.1517 0.9346 1.0
C C9 4 0.2062 0.1253 0.4847 1.0
C C10 4 0.2201 0.7074 0.4463 1.0
C C11 4 0.2388 0.0204 0.9876 1.0
C C12 4 0.3492 0.5049 0.6224 1.0
C C13 4 0.3912 0.6299 0.6644 1.0
N N14 4 0.3267 0.7307 0.5785 1.0
O O15 4 0.0834 0.1736 0.8197 1.0
O O16 4 0.2579 0.2431 0.0271 1.0
O O17 4 0.3658 0.6517 0.1201 1.0
]
|
[0.283,0.19,0.714,0.326,0.206,0.291,0.217,0.616,0.434,0.388,0.424,0.538,0.565,0.509,0.361,0.677,0.273,0.597,0.64,0.462,1.0,0.745,0.458,0.433,0.339,0.328,0.323,0.278,0.226,0.217,0.17,0.166,0.156,0.151,0.132,0.12,0.109,0.107,0.1,0.093]
|
COD
|
2013631
|
CsHO7Si3
|
data_[Cs4Si12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.9163]
_cell_length_b [10.3400]
_cell_length_c [14.1360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsSi3O7]
_chemical_formula_sum '[Cs4 Si12 O28]'
_cell_volume [718.5971]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0309 0.9152 0.7529 1.0
Si Si1 4 0.0180 0.0829 0.4910 1.0
Si Si2 4 0.0210 0.3512 0.3928 1.0
Si Si3 4 0.1072 0.7946 0.4437 1.0
O O4 4 0.0232 0.7370 0.3430 1.0
O O5 4 0.0544 0.1965 0.4144 1.0
O O6 4 0.0859 0.2495 0.9698 1.0
O O7 4 0.0981 0.3841 0.2884 1.0
O O8 4 0.1026 0.9519 0.4383 1.0
O O9 4 0.2077 0.1101 0.5820 1.0
O O10 4 0.2093 0.4249 0.4716 1.0
]
|
[0.291,0.406,0.284,0.277,0.59,0.311,0.663,0.311,0.28,0.424,0.513,0.513,0.461,0.461,0.296,0.722,0.407,0.442,0.34,0.8,1.0,0.895,0.72,0.683,0.538,0.476,0.475,0.471,0.464,0.45,0.417,0.412,0.4,0.383,0.33,0.281,0.281,0.28,0.27,0.259]
|
COD
|
2012338
|
C3H7NO5
|
data_[H28C12N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.2990]
_cell_length_b [9.0650]
_cell_length_c [14.2620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C3NO5]
_chemical_formula_sum '[H28 C12 N4 O20]'
_cell_volume [555.1930]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0260 0.7140 0.5750 1.0
H H1 4 0.0330 0.6260 0.0850 1.0
H H2 4 0.0490 0.5100 0.7410 0.4
H H3 4 0.0900 0.0810 0.7510 0.6
H H4 4 0.2080 0.2090 0.3600 1.0
H H5 4 0.2380 0.1950 0.4640 1.0
H H6 4 0.3400 0.7020 0.3013 1.0
H H7 4 0.3690 0.6300 0.4656 1.0
C C8 4 0.2919 0.0663 0.1572 1.0
C C9 4 0.3137 0.1549 0.6612 1.0
C C10 4 0.4986 0.2035 0.1472 1.0
N N11 4 0.1078 0.1968 0.4158 1.0
O O12 4 0.1668 0.0545 0.2359 1.0
O O13 4 0.2171 0.1414 0.7452 1.0
O O14 4 0.2672 0.5213 0.5913 1.0
O O15 4 0.2693 0.0661 0.5973 1.0
O O16 4 0.3644 0.7069 0.4404 1.0
]
|
[0.295,0.492,0.421,0.352,0.408,0.274,0.467,0.626,0.473,0.404,0.371,0.343,0.254,0.747,0.176,0.419,0.63,0.424,0.899,0.955,1.0,0.874,0.775,0.763,0.693,0.655,0.553,0.504,0.465,0.451,0.394,0.373,0.34,0.323,0.312,0.298,0.273,0.244,0.239,0.238]
|
COD
|
2015662
|
C8H7NO4
|
data_[H56C64N8O32]
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 [21.9690]
_cell_length_b [9.2901]
_cell_length_c [7.9642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C8NO4]
_chemical_formula_sum '[H56 C64 N8 O32]'
_cell_volume [1560.7799]
_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 0.0356 0.4218 0.9439 1.0
H H1 8 0.0468 0.1514 0.1854 1.0
H H2 8 0.0481 0.0990 0.6772 1.0
H H3 8 0.1266 0.3754 0.2741 1.0
H H4 8 0.1292 0.2278 0.8756 1.0
H H5 8 0.1646 0.3737 0.4768 1.0
H H6 8 0.2087 0.1513 0.5847 1.0
C C7 8 0.0691 0.4042 0.4345 1.0
C C8 8 0.0798 0.1005 0.2658 1.0
C C9 8 0.0806 0.0490 0.7608 1.0
C C10 8 0.1257 0.3394 0.3903 1.0
C C11 8 0.1269 0.1773 0.3871 1.0
C C12 8 0.1284 0.1256 0.8770 1.0
C C13 8 0.1750 0.0476 0.9950 1.0
C C14 8 0.1756 0.1017 0.5025 1.0
N N15 8 0.2251 0.1269 0.1216 1.0
O O16 8 0.0295 0.3372 0.4835 1.0
O O17 8 0.0669 0.4544 0.9151 1.0
O O18 8 0.2172 0.2567 0.1403 1.0
O O19 8 0.2276 0.4391 0.7953 1.0
]
|
[0.361,0.317,0.508,0.467,0.411,0.641,0.826,0.274,0.472,0.528,0.336,0.658,0.348,0.672,0.616,0.697,0.522,0.684,0.525,0.451,1.0,0.682,0.577,0.553,0.487,0.43,0.396,0.394,0.363,0.319,0.313,0.299,0.288,0.266,0.255,0.249,0.227,0.196,0.182,0.161]
|
COD
|
2206818
|
C12H16FeN2O8
|
data_[Fe2H32C24N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.2350]
_cell_length_b [6.9010]
_cell_length_c [8.5380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [FeH16C12(NO4)2]
_chemical_formula_sum '[Fe2 H32 C24 N4 O16]'
_cell_volume [739.7342]
_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
[
Fe Fe0 2 0.0000 0.0000 0.0000 1.0
H H1 8 0.0960 0.1700 0.8480 1.0
H H2 8 0.0980 0.3080 0.9680 1.0
H H3 4 0.0822 0.0000 0.4041 1.0
H H4 4 0.0944 0.5000 0.5868 1.0
H H5 4 0.1006 0.5000 0.3194 1.0
H H6 4 0.2494 0.0000 0.1519 1.0
C C7 4 0.1482 0.0000 0.4064 1.0
C C8 4 0.1594 0.5000 0.5856 1.0
C C9 4 0.1632 0.5000 0.4268 1.0
C C10 4 0.2273 0.0000 0.7371 1.0
C C11 4 0.2396 0.0000 0.5705 1.0
C C12 4 0.2464 0.0000 0.2584 1.0
N N13 4 0.1509 0.0000 0.2518 1.0
O O14 8 0.0611 0.2199 0.8967 1.0
O O15 4 0.1342 0.0000 0.7164 1.0
O O16 4 0.1894 0.5000 0.1164 1.0
]
|
[0.653,0.582,0.748,0.47,0.804,0.567,0.47,0.977,0.627,0.499,0.926,0.352,0.606,0.382,0.58,0.904,0.654,0.828,0.831,0.952,1.0,0.439,0.396,0.368,0.366,0.354,0.346,0.285,0.279,0.276,0.26,0.206,0.196,0.188,0.181,0.172,0.155,0.15,0.146,0.139]
|
COD
|
2312335
|
FeH6K3O12Te2
|
data_[K12Fe4Te8H16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1303]
_cell_length_b [14.9042]
_cell_length_c [5.9782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3FeTe2(HO3)4]
_chemical_formula_sum '[K12 Fe4 Te8 H16 O48]'
_cell_volume [1140.8045]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2029 0.1303 0.9546 1.0
K K1 4 0.1476 0.5000 0.3941 1.0
Te Te2 4 0.0000 0.2836 0.0000 0.208
Fe Fe3 4 0.0000 0.2836 0.0000 0.792
Te Te4 4 0.0000 0.2834 0.5000 0.792
Fe Fe5 4 0.0000 0.2834 0.5000 0.208
Te Te6 4 0.2500 0.2500 0.5000 1.0
H H7 8 0.1058 0.4573 0.8248 1.0
H H8 8 0.1270 0.1330 0.4110 1.0
O O9 8 0.0044 0.1954 0.7437 1.0
O O10 8 0.0084 0.3692 0.7483 1.0
O O11 8 0.1549 0.2856 0.6357 1.0
O O12 8 0.1565 0.2846 0.1714 1.0
O O13 8 0.1930 0.1277 0.4461 1.0
O O14 4 0.0425 0.0000 0.7925 1.0
O O15 4 0.1487 0.5000 0.9057 1.0
]
|
[0.411,0.203,0.77,0.88,0.479,0.358,0.49,0.585,0.367,0.947,0.75,0.411,0.725,0.639,0.743,0.875,0.759,0.93,0.407,0.543,1.0,0.707,0.633,0.608,0.564,0.563,0.328,0.301,0.3,0.3,0.292,0.289,0.288,0.279,0.267,0.264,0.237,0.237,0.208,0.2]
|
COD
|
2240753
|
C9H9NO2S
|
data_[H36C36S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [22.3420]
_cell_length_b [8.8810]
_cell_length_c [4.8462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H9C9SNO2]
_chemical_formula_sum '[H36 C36 S4 N4 O8]'
_cell_volume [961.5796]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0050 0.1800 0.4870 1.0
H H1 8 0.0554 0.5268 0.8543 1.0
H H2 8 0.1376 0.5246 0.1398 1.0
H H3 8 0.2369 0.1615 0.4788 1.0
H H4 4 0.0490 0.2500 0.2580 1.0
C C5 8 0.0721 0.6177 0.9109 1.0
C C6 8 0.1213 0.6154 0.0815 1.0
C C7 4 0.0064 0.2500 0.3665 1.0
C C8 4 0.0467 0.7500 0.8212 1.0
C C9 4 0.1292 0.2500 0.8320 1.0
C C10 4 0.1458 0.7500 0.1642 1.0
C C11 4 0.2324 0.2500 0.5941 1.0
S S12 4 0.2116 0.7500 0.3595 1.0
N N13 4 0.1747 0.2500 0.7198 1.0
O O14 8 0.2170 0.6111 0.5084 1.0
]
|
[0.222,0.43,0.412,0.428,0.697,0.646,0.119,0.46,0.338,0.541,0.976,0.539,0.733,0.472,0.573,0.879,0.725,0.239,0.208,0.916,1.0,0.413,0.271,0.256,0.251,0.222,0.207,0.162,0.152,0.15,0.138,0.119,0.094,0.084,0.079,0.077,0.068,0.065,0.061,0.052]
|
COD
|
2218225
|
C11H14N2O4
|
data_[H56C44N8O16]
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 [13.0710]
_cell_length_b [8.5060]
_cell_length_c [10.9140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C11(NO2)2]
_chemical_formula_sum '[H56 C44 N8 O16]'
_cell_volume [1213.3836]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0013 0.1263 0.4388 1.0
H H1 8 0.0532 0.2660 0.1293 1.0
H H2 8 0.1056 0.3689 0.3110 1.0
H H3 8 0.1628 0.2240 0.3688 1.0
H H4 8 0.1667 0.2853 0.9209 1.0
H H5 8 0.1756 0.2867 0.7778 1.0
H H6 8 0.2390 0.1653 0.8555 1.0
C C7 8 0.0052 0.1957 0.3685 1.0
C C8 8 0.0936 0.0115 0.7444 1.0
C C9 8 0.1041 0.2928 0.3772 1.0
C C10 8 0.1098 0.3752 0.4961 1.0
C C11 8 0.1753 0.2212 0.8494 1.0
C C12 4 0.0000 0.0968 0.2500 1.0
N N13 8 0.1143 0.4405 0.5881 1.0
O O14 8 0.0919 0.1101 0.8403 1.0
O O15 8 0.1585 0.0070 0.6705 1.0
]
|
[0.569,0.295,0.317,0.356,0.506,0.237,0.508,0.53,0.428,0.277,0.682,0.15,0.54,0.364,0.706,0.18,0.396,0.481,0.46,0.556,1.0,0.769,0.694,0.666,0.595,0.511,0.483,0.406,0.405,0.393,0.372,0.35,0.344,0.335,0.33,0.286,0.28,0.264,0.25,0.233]
|
COD
|
2234454
|
C10H5N3O2
|
data_[H20C40N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [19.5557]
_cell_length_b [3.8732]
_cell_length_c [11.9823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H5C10N3O2]
_chemical_formula_sum '[H20 C40 N12 O8]'
_cell_volume [907.5770]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0310 0.4154 0.7471 1.0
H H1 4 0.0835 0.3120 0.4596 1.0
H H2 4 0.1359 0.6811 0.7613 1.0
H H3 4 0.1890 0.4738 0.3914 1.0
H H4 4 0.2409 0.8505 0.6922 1.0
C C5 4 0.0207 0.7871 0.1272 1.0
C C6 4 0.0291 0.8758 0.0109 1.0
C C7 4 0.0342 0.3685 0.6712 1.0
C C8 4 0.0764 0.8895 0.1984 1.0
C C9 4 0.0984 0.4766 0.6192 1.0
C C10 4 0.1151 0.4176 0.5065 1.0
C C11 4 0.1465 0.6396 0.6868 1.0
C C12 4 0.1777 0.5153 0.4656 1.0
C C13 4 0.2092 0.7411 0.6464 1.0
C C14 4 0.2236 0.6752 0.5356 1.0
N N15 4 0.0357 0.9487 0.9203 1.0
N N16 4 0.1199 0.9813 0.2548 1.0
N N17 4 0.2100 0.2840 0.9894 1.0
O O18 4 0.1735 0.4626 0.0470 1.0
O O19 4 0.1954 0.1888 0.8951 1.0
]
|
[0.531,0.531,0.819,0.828,0.828,0.201,0.822,0.822,0.532,0.532,0.586,0.586,0.273,0.273,0.539,0.539,0.545,0.545,0.287,0.287,1.0,0.913,0.505,0.454,0.439,0.43,0.415,0.41,0.281,0.278,0.261,0.26,0.197,0.197,0.197,0.194,0.169,0.168,0.165,0.163]
|
COD
|
2218899
|
C8H6O2
|
data_[H24C32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.8811]
_cell_length_b [3.8933]
_cell_length_c [13.3202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H3C4O]
_chemical_formula_sum '[H24 C32 O8]'
_cell_volume [668.0079]
_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 0.0434 0.5153 0.6599 1.0
H H1 4 0.0450 0.0874 0.0190 1.0
H H2 4 0.0523 0.3040 0.2949 1.0
H H3 4 0.1950 0.8256 0.2953 1.0
H H4 4 0.2066 0.4453 0.5733 1.0
H H5 4 0.2093 0.0106 0.9316 1.0
C C6 4 0.0084 0.9916 0.9657 1.0
C C7 4 0.0195 0.7224 0.7951 1.0
C C8 4 0.0685 0.8721 0.8776 1.0
C C9 4 0.0764 0.6150 0.7147 1.0
C C10 4 0.1761 0.9106 0.8770 1.0
C C11 4 0.1836 0.6537 0.7145 1.0
C C12 4 0.2332 0.8007 0.7955 1.0
C C13 4 0.2437 0.5365 0.6269 1.0
O O14 4 0.0834 0.0266 0.4731 1.0
O O15 4 0.1637 0.5486 0.1187 1.0
]
|
[0.166,0.265,0.541,0.652,0.275,0.524,0.606,0.569,0.524,0.547,0.575,0.213,0.304,0.451,0.148,0.977,0.657,0.333,0.79,0.307,1.0,0.293,0.248,0.218,0.197,0.174,0.166,0.155,0.142,0.134,0.113,0.104,0.1,0.072,0.067,0.064,0.055,0.052,0.052,0.051]
|
COD
|
2021991
|
Al2H4KMnO14P3
|
data_[K4Mn4Al8P12H16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3117]
_cell_length_b [10.0949]
_cell_length_c [8.7261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KMnAl2P3(H2O7)2]
_chemical_formula_sum '[K4 Mn4 Al8 P12 H16 O56]'
_cell_volume [1114.8628]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1385 0.7500 1.0
Mn Mn1 4 0.0000 0.2157 0.2500 1.0
Al Al2 8 0.1693 0.4238 0.0731 1.0
P P3 8 0.2098 0.1235 0.1727 1.0
P P4 4 0.0000 0.4983 0.7500 1.0
H H5 8 0.1450 0.1360 0.5080 1.0
H H6 8 0.1484 0.2560 0.5510 1.0
O O7 8 0.0633 0.4082 0.8864 1.0
O O8 8 0.0699 0.4054 0.1910 1.0
O O9 8 0.0994 0.0911 0.1757 1.0
O O10 8 0.1105 0.1965 0.4977 1.0
O O11 8 0.2063 0.4181 0.6678 1.0
O O12 8 0.2281 0.2725 0.1583 1.0
O O13 8 0.2291 0.0486 0.0313 1.0
]
|
[0.614,0.311,0.747,0.503,0.906,0.238,0.619,0.511,0.918,0.371,0.786,0.164,0.344,0.868,0.797,0.43,0.298,0.982,0.542,0.532,1.0,0.691,0.29,0.288,0.248,0.247,0.244,0.238,0.215,0.199,0.184,0.18,0.172,0.172,0.167,0.165,0.163,0.162,0.159,0.151]
|
COD
|
2210796
|
C13H4Cl6F2
|
data_[H16C52Cl24F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [19.8960]
_cell_length_b [11.4830]
_cell_length_c [6.6140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [H4C13(Cl3F)2]
_chemical_formula_sum '[H16 C52 Cl24 F8]'
_cell_volume [1511.0726]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0477 0.5340 0.3309 1.0
H H1 8 0.2129 0.1164 0.5833 1.0
C C2 8 0.0810 0.5036 0.2475 1.0
C C3 8 0.0958 0.5571 0.0676 1.0
C C4 8 0.1156 0.0958 0.1954 1.0
C C5 8 0.1453 0.5115 0.9499 1.0
C C6 8 0.1660 0.1436 0.3167 1.0
C C7 8 0.1799 0.0871 0.4973 1.0
C C8 4 0.2061 0.2500 0.2500 1.0
Cl Cl9 8 0.0520 0.6791 0.9924 1.0
Cl Cl10 8 0.0930 0.1560 0.9653 1.0
Cl Cl11 8 0.2389 0.6983 0.4468 1.0
F F12 8 0.1611 0.5642 0.7725 1.0
]
|
[0.099,0.647,0.644,0.985,0.993,0.198,0.198,0.35,0.991,0.536,0.48,0.538,0.527,0.538,0.617,0.263,0.402,0.725,0.491,0.993,1.0,0.125,0.079,0.063,0.059,0.052,0.045,0.035,0.025,0.021,0.021,0.02,0.019,0.019,0.019,0.016,0.016,0.015,0.012,0.012]
|
COD
|
2014742
|
C4H6N2O2
|
data_[H12C8N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8967]
_cell_length_b [11.5270]
_cell_length_c [5.1590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C2NO]
_chemical_formula_sum '[H12 C8 N4 O4]'
_cell_volume [230.2568]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1366 0.6842 0.9939 1.0
H H1 4 0.1825 0.1631 0.3428 1.0
H H2 4 0.3061 0.5719 0.3624 1.0
C C3 4 0.0179 0.1239 0.4468 1.0
C C4 4 0.2179 0.0698 0.6824 1.0
N N5 4 0.1890 0.5430 0.2213 1.0
O O6 4 0.4059 0.1333 0.8320 1.0
]
|
[0.171,0.931,0.452,0.427,0.88,0.4,0.258,0.644,0.526,0.349,0.398,0.791,0.21,0.932,0.704,0.338,0.76,0.593,0.636,0.433,1.0,0.695,0.655,0.599,0.577,0.521,0.513,0.428,0.408,0.391,0.391,0.362,0.359,0.343,0.31,0.304,0.278,0.273,0.265,0.246]
|
COD
|
2231372
|
C7H9O2P
|
data_[P8H72C56O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.8464]
_cell_length_b [15.9801]
_cell_length_c [12.4231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PH9C7O2]
_chemical_formula_sum '[P8 H72 C56 O16]'
_cell_volume [1557.6860]
_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 0.1360 0.0391 0.6759 1.0
H H1 8 0.0267 0.6324 0.9933 1.0
H H2 8 0.0553 0.1752 0.2789 1.0
H H3 8 0.0804 0.6363 0.3762 1.0
H H4 8 0.1026 0.5463 0.5956 1.0
H H5 8 0.1140 0.0040 0.3230 1.0
H H6 8 0.1201 0.7317 0.5128 1.0
H H7 8 0.1496 0.1891 0.8023 1.0
H H8 8 0.1771 0.0444 0.0846 1.0
H H9 8 0.2433 0.5273 0.5093 1.0
C C10 8 0.0107 0.6706 0.9378 1.0
C C11 8 0.0384 0.2144 0.2246 1.0
C C12 8 0.0420 0.6909 0.3681 1.0
C C13 8 0.0661 0.7480 0.4496 1.0
C C14 8 0.0697 0.1455 0.6575 1.0
C C15 8 0.0950 0.2044 0.7388 1.0
C C16 8 0.2033 0.5142 0.5803 1.0
O O17 8 0.0170 0.0171 0.3568 1.0
O O18 8 0.1970 0.0260 0.7888 1.0
]
|
[0.247,0.252,0.201,0.374,0.271,0.158,0.211,0.572,0.305,0.394,0.468,0.53,0.433,0.521,0.814,0.176,0.278,0.428,0.244,0.435,1.0,0.499,0.419,0.407,0.371,0.338,0.26,0.222,0.218,0.213,0.211,0.19,0.187,0.183,0.168,0.155,0.151,0.145,0.131,0.109]
|
COD
|
2228923
|
C8H16I4N8Zn2
|
data_[Zn4H32C16I8N16]
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
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 [7.4674]
_cell_length_b [13.4420]
_cell_length_c [11.4120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH8C4(IN2)2]
_chemical_formula_sum '[Zn4 H32 C16 I8 N16]'
_cell_volume [1117.9213]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.4249 0.0947 0.6033 1.0
H H1 4 0.0090 0.1741 0.4582 1.0
H H2 4 0.0133 0.7325 0.1631 1.0
H H3 4 0.0370 0.2033 0.1470 1.0
H H4 4 0.0690 0.6320 0.3450 1.0
H H5 4 0.1508 0.2431 0.9444 1.0
H H6 4 0.1899 0.5645 0.6007 1.0
H H7 4 0.3025 0.0244 0.0644 1.0
H H8 4 0.4046 0.5642 0.6400 1.0
C C9 4 0.0735 0.2049 0.4036 1.0
C C10 4 0.1863 0.1303 0.3599 1.0
C C11 4 0.2850 0.0286 0.2367 1.0
C C12 4 0.2965 0.5234 0.6259 1.0
I I13 4 0.1667 0.0676 0.7151 1.0
I I14 4 0.4308 0.7327 0.3659 1.0
N N15 4 0.0392 0.1397 0.1429 1.0
N N16 4 0.1656 0.1026 0.2433 1.0
N N17 4 0.3207 0.0755 0.4237 1.0
N N18 4 0.3810 0.0117 0.3459 1.0
]
|
[0.404,0.325,0.545,0.325,0.523,0.681,0.309,0.171,0.23,0.365,0.305,0.309,0.438,0.51,0.537,0.287,0.146,0.545,0.331,0.357,1.0,0.779,0.687,0.652,0.599,0.563,0.562,0.505,0.481,0.464,0.445,0.418,0.418,0.407,0.396,0.367,0.347,0.319,0.316,0.306]
|
COD
|
2243829
|
Ba5I2O12
|
data_[Ba20I8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [19.7361]
_cell_length_b [5.8779]
_cell_length_c [10.5749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba5(IO6)2]
_chemical_formula_sum '[Ba20 I8 O48]'
_cell_volume [1226.7605]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0480 0.2500 0.0895 1.0
Ba Ba1 4 0.0725 0.7500 0.5895 1.0
Ba Ba2 4 0.1408 0.2500 0.3833 1.0
Ba Ba3 4 0.1573 0.7500 0.9754 1.0
Ba Ba4 4 0.1997 0.2500 0.7401 1.0
I I5 4 0.0136 0.2500 0.7489 1.0
I I6 4 0.2387 0.2500 0.1017 1.0
O O7 8 0.0369 0.5213 0.3330 1.0
O O8 8 0.0648 0.0187 0.8288 1.0
O O9 8 0.1881 0.0229 0.1838 1.0
O O10 8 0.2120 0.5228 0.5181 1.0
O O11 4 0.0440 0.7500 0.1070 1.0
O O12 4 0.0759 0.2500 0.6120 1.0
O O13 4 0.1726 0.2500 0.9755 1.0
O O14 4 0.1975 0.7500 0.7342 1.0
]
|
[0.376,0.319,0.576,0.945,0.356,0.919,0.5,0.918,0.792,0.941,0.301,0.973,0.701,0.488,0.661,0.448,0.574,0.965,0.404,0.736,1.0,0.66,0.454,0.441,0.437,0.397,0.395,0.349,0.328,0.262,0.254,0.252,0.244,0.18,0.174,0.156,0.15,0.13,0.129,0.118]
|
COD
|
1529435
|
F3K3O3W
|
data_[K12W4O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7958]
_cell_length_b [8.7958]
_cell_length_c [8.7958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3W(OF)3]
_chemical_formula_sum '[K12 W4 O12 F12]'
_cell_volume [680.4967]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1.0
K K1 4 0.0000 0.0000 0.5000 1.0
W W2 4 0.0000 0.0000 0.0000 1.0
O O3 96 0.0000 0.0920 0.1920 0.125
F F4 24 0.0000 0.0000 0.2190 0.5
]
|
[0.83,0.456,0.194,0.392,0.66,0.988,0.83,0.939,0.499,0.789,0.939,0.602,0.789,0.602,0.86,0.392,-100,-100,-100,-100,1.0,0.957,0.656,0.647,0.643,0.627,0.447,0.41,0.4,0.397,0.314,0.308,0.302,0.283,0.27,0.185,-100,-100,-100,-100]
|
COD
|
1560817
|
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 [8.7174]
_cell_length_b [8.8810]
_cell_length_c [12.9150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [999.8181]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2224 0.6910 0.0016 1.0
P P1 4 0.0104 0.0069 0.7027 1.0
P P2 4 0.1854 0.2446 0.5000 1.0
P P3 4 0.2520 0.0467 0.1655 1.0
P P4 4 0.2764 0.0519 0.8360 1.0
P P5 4 0.4914 0.5035 0.8280 1.0
O O6 4 0.0310 0.1860 0.9932 1.0
O O7 4 0.0850 0.6202 0.8521 1.0
O O8 4 0.0861 0.0688 0.2062 1.0
O O9 4 0.0883 0.6169 0.1494 1.0
O O10 4 0.1326 0.1010 0.7703 1.0
O O11 4 0.2083 0.0803 0.4989 1.0
O O12 4 0.2671 0.5963 0.3838 1.0
O O13 4 0.2757 0.1933 0.1011 1.0
O O14 4 0.2804 0.5937 0.6091 1.0
O O15 4 0.2966 0.1860 0.9129 1.0
O O16 4 0.3599 0.0790 0.2598 1.0
O O17 4 0.4148 0.0833 0.7644 1.0
O O18 4 0.4159 0.6157 0.1227 1.0
O O19 4 0.4222 0.6248 0.8886 1.0
]
|
[0.27,0.275,0.341,0.272,0.344,0.573,0.673,0.525,0.569,0.667,0.524,0.46,0.476,0.473,0.633,0.675,0.481,0.894,0.655,0.914,1.0,0.713,0.685,0.607,0.593,0.558,0.549,0.513,0.505,0.49,0.482,0.45,0.411,0.386,0.386,0.363,0.361,0.354,0.346,0.345]
|
COD
|
2230324
|
C9H4N2O4Pb
|
data_[H16Pb4C36N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.1270]
_cell_length_b [9.5571]
_cell_length_c [6.7557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4PbC9(NO2)2]
_chemical_formula_sum '[H16 Pb4 C36 N8 O16]'
_cell_volume [835.7065]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0137 0.6310 0.6541 1.0
H H1 4 0.0593 0.5779 0.1637 1.0
H H2 4 0.1190 0.0759 0.1997 1.0
H H3 4 0.3942 0.7496 0.3041 1.0
Pb Pb4 4 0.3762 0.1278 0.3219 1.0
C C5 4 0.1264 0.6123 0.1919 1.0
C C6 4 0.1434 0.5156 0.7073 1.0
C C7 4 0.1436 0.7442 0.7041 1.0
C C8 4 0.1877 0.1314 0.6774 1.0
C C9 4 0.2096 0.5203 0.2217 1.0
C C10 4 0.2440 0.6928 0.7461 1.0
C C11 4 0.3099 0.5717 0.2638 1.0
C C12 4 0.3271 0.7152 0.2759 1.0
C C13 4 0.4000 0.0282 0.8065 1.0
N N14 4 0.0801 0.6307 0.6805 1.0
N N15 4 0.2403 0.5477 0.7440 1.0
O O16 4 0.1056 0.1832 0.7051 1.0
O O17 4 0.2594 0.2011 0.6124 1.0
O O18 4 0.4079 0.1031 0.9613 1.0
O O19 4 0.4611 0.0325 0.6804 1.0
]
|
[0.152,0.311,0.392,0.273,0.612,0.494,0.763,0.52,0.418,0.405,0.451,0.434,0.315,0.358,0.834,0.643,0.452,0.467,0.671,0.629,1.0,0.973,0.66,0.634,0.634,0.497,0.475,0.448,0.443,0.442,0.429,0.423,0.416,0.407,0.406,0.403,0.399,0.391,0.379,0.366]
|
COD
|
2011383
|
C3H3NO2S2
|
data_[H12C12S8N4O8]
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 [3.9198]
_cell_length_b [18.3222]
_cell_length_c [8.0065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C3S2NO2]
_chemical_formula_sum '[H12 C12 S8 N4 O8]'
_cell_volume [554.7958]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1635 0.7013 0.8391 1.0
H H1 4 0.4714 0.5287 0.3108 1.0
H H2 4 0.4940 0.1670 0.7018 1.0
C C3 4 0.3668 0.6698 0.8818 1.0
C C4 4 0.4379 0.0752 0.1964 1.0
C C5 4 0.4962 0.6101 0.1508 1.0
S S6 4 0.2492 0.5807 0.9492 1.0
S S7 4 0.3718 0.1950 0.4025 1.0
N N8 4 0.2299 0.1100 0.0478 1.0
O O9 4 0.1026 0.1711 0.0621 1.0
O O10 4 0.1805 0.0784 0.9060 1.0
]
|
[0.407,0.55,0.52,0.107,0.522,0.306,0.647,0.576,0.315,0.377,0.264,0.651,0.962,0.471,0.561,0.541,0.871,0.339,0.42,0.986,1.0,0.92,0.849,0.724,0.72,0.683,0.633,0.462,0.372,0.33,0.301,0.29,0.221,0.221,0.217,0.216,0.211,0.197,0.197,0.195]
|
COD
|
2215476
|
C6H6ClNO2
|
data_[H24C24N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.7876]
_cell_length_b [6.5268]
_cell_length_c [7.7517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H6C6NClO2]
_chemical_formula_sum '[H24 C24 N4 Cl4 O8]'
_cell_volume [697.5670]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0014 0.2500 0.5502 1.0
H H1 4 0.0116 0.7500 0.9480 1.0
H H2 4 0.0798 0.2500 0.2827 1.0
H H3 4 0.1685 0.7500 0.4418 1.0
H H4 4 0.2040 0.2500 0.6280 1.0
H H5 4 0.2436 0.2500 0.2010 1.0
C C6 4 0.0109 0.2500 0.2883 1.0
C C7 4 0.0351 0.7500 0.5538 1.0
C C8 4 0.1354 0.7500 0.5493 1.0
C C9 4 0.1383 0.7500 0.8561 1.0
C C10 4 0.1839 0.7500 0.0312 1.0
C C11 4 0.1875 0.7500 0.7026 1.0
N N12 4 0.0411 0.7500 0.8563 1.0
Cl Cl13 4 0.1248 0.2500 0.8728 1.0
O O14 4 0.1345 0.7500 0.1587 1.0
O O15 4 0.2210 0.2500 0.5260 1.0
]
|
[0.52,0.312,0.263,0.646,0.7,0.502,0.484,0.626,0.406,0.244,0.755,0.463,0.374,0.485,0.369,0.813,0.808,0.534,0.553,0.536,1.0,0.369,0.349,0.34,0.311,0.245,0.238,0.225,0.216,0.213,0.209,0.206,0.205,0.199,0.198,0.198,0.176,0.161,0.154,0.147]
|
COD
|
2209892
|
C18H20N2
|
data_[H40C36N4]
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 [6.8420]
_cell_length_b [7.5310]
_cell_length_c [15.2156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C9N]
_chemical_formula_sum '[H40 C36 N4]'
_cell_volume [755.8225]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0512 0.2435 0.9756 1.0
H H1 4 0.0856 0.7135 0.7578 1.0
H H2 4 0.1065 0.6127 0.0729 1.0
H H3 4 0.1118 0.2293 0.1458 1.0
H H4 4 0.1281 0.6908 0.6083 1.0
H H5 4 0.3187 0.0468 0.4443 1.0
H H6 4 0.3273 0.5006 0.4242 1.0
H H7 4 0.3990 0.6659 0.4876 1.0
H H8 4 0.4174 0.0003 0.8031 1.0
H H9 4 0.4827 0.0113 0.6517 1.0
C C10 4 0.0337 0.7171 0.0820 1.0
C C11 4 0.0366 0.2267 0.2641 1.0
C C12 4 0.0957 0.1745 0.3550 1.0
C C13 4 0.1547 0.1919 0.2061 1.0
C C14 4 0.2763 0.0846 0.3841 1.0
C C15 4 0.3374 0.1017 0.2361 1.0
C C16 4 0.3956 0.0491 0.3263 1.0
C C17 4 0.4451 0.5608 0.4621 1.0
C C18 4 0.4635 0.0636 0.1744 1.0
N N19 4 0.4197 0.1122 0.0929 1.0
]
|
[0.303,0.271,0.222,0.262,0.198,0.3,0.53,0.546,0.351,0.134,0.569,0.348,0.504,0.46,0.172,0.474,0.438,0.531,0.465,0.616,1.0,0.985,0.819,0.615,0.343,0.327,0.251,0.248,0.224,0.223,0.201,0.164,0.137,0.132,0.125,0.123,0.101,0.1,0.097,0.094]
|
COD
|
2204833
|
C10H8O2
|
data_[H32C40O8]
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 [Pna2_1]
_cell_length_a [7.8720]
_cell_length_b [17.4630]
_cell_length_c [5.7540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H4C5O]
_chemical_formula_sum '[H32 C40 O8]'
_cell_volume [790.9951]
_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 0.0208 0.7968 0.9718 1.0
H H1 4 0.0836 0.9240 0.9287 1.0
H H2 4 0.0937 0.4881 0.6489 1.0
H H3 4 0.1186 0.6149 0.7432 1.0
H H4 4 0.1395 0.0623 0.8320 1.0
H H5 4 0.1458 0.3495 0.7517 1.0
H H6 4 0.1934 0.7012 0.0560 1.0
H H7 4 0.2363 0.7607 0.4892 1.0
C C8 4 0.1355 0.9101 0.7897 1.0
C C9 4 0.1465 0.8349 0.7296 1.0
C C10 4 0.1482 0.5020 0.7859 1.0
C C11 4 0.1637 0.5778 0.8412 1.0
C C12 4 0.1905 0.0467 0.6941 1.0
C C13 4 0.2023 0.3654 0.8851 1.0
C C14 4 0.2023 0.9671 0.6426 1.0
C C15 4 0.2134 0.4448 0.9333 1.0
C C16 4 0.2288 0.8124 0.5269 1.0
C C17 4 0.2481 0.5997 0.0467 1.0
O O18 4 0.0763 0.7774 0.8665 1.0
O O19 4 0.2241 0.1760 0.5971 1.0
]
|
[0.345,0.35,0.22,0.546,0.73,0.368,0.422,0.722,0.137,0.809,0.418,0.43,0.251,0.326,0.556,0.275,0.364,0.775,0.666,0.373,1.0,0.742,0.39,0.093,0.083,0.082,0.069,0.066,0.064,0.06,0.059,0.057,0.057,0.057,0.055,0.053,0.051,0.04,0.039,0.037]
|
COD
|
2109042
|
C2H8NO5P
|
data_[P4H32C8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6280]
_cell_length_b [8.4959]
_cell_length_c [9.1044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH8C2NO5]
_chemical_formula_sum '[P4 H32 C8 N4 O20]'
_cell_volume [503.2911]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2266 0.1925 0.4693 1.0
H H1 4 0.0177 0.0386 0.4651 0.5
H H2 4 0.0578 0.6908 0.2978 1.0
H H3 4 0.1356 0.0066 0.1256 1.0
H H4 4 0.2254 0.7341 0.9247 1.0
H H5 4 0.2501 0.1970 0.3663 1.0
H H6 4 0.2955 0.5013 0.3797 1.0
H H7 4 0.3241 0.5426 0.2301 1.0
H H8 4 0.4655 0.6021 0.3601 1.0
H H9 4 0.4720 0.0593 0.5131 0.5
C C10 4 0.2020 0.7188 0.3258 1.0
C C11 4 0.2630 0.6689 0.7133 1.0
N N12 4 0.3350 0.5768 0.3238 1.0
O O13 4 0.0180 0.1352 0.4658 1.0
O O14 4 0.1160 0.5520 0.6931 1.0
O O15 4 0.2640 0.1456 0.0374 1.0
O O16 4 0.3750 0.0726 0.5558 1.0
O O17 4 0.3990 0.6795 0.6479 1.0
]
|
[0.325,0.478,0.408,0.626,0.628,0.505,0.469,0.288,0.767,0.977,0.304,0.591,0.938,0.834,0.232,0.757,0.967,0.628,0.678,0.584,1.0,0.601,0.433,0.412,0.377,0.275,0.269,0.269,0.223,0.2,0.192,0.185,0.185,0.164,0.155,0.137,0.109,0.105,0.102,0.101]
|
COD
|
2020013
|
HoKS2
|
data_[K3Ho3S6]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0098]
_cell_length_b [4.0098]
_cell_length_c [21.8780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KHoS2]
_chemical_formula_sum '[K3 Ho3 S6]'
_cell_volume [304.6377]
_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
[
K K0 3 0.0000 0.0000 0.0000 1.0
Ho Ho1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2343 1.0
]
|
[0.502,0.366,0.616,0.522,0.8,0.96,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,0.0,0.0,0.0,0.0,0.0,0.0,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2215586
|
C14H14N4O4
|
data_[H28C28N8O8]
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 [9.6288]
_cell_length_b [8.3351]
_cell_length_c [10.6170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7(NO)2]
_chemical_formula_sum '[H28 C28 N8 O8]'
_cell_volume [721.1244]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0020 0.1643 0.8254 1.0
H H1 4 0.1261 0.5091 0.2120 1.0
H H2 4 0.1677 0.2237 0.0757 1.0
H H3 4 0.2837 0.5270 0.0840 1.0
H H4 4 0.2860 0.6432 0.4542 1.0
H H5 4 0.4500 0.2490 0.5120 1.0
H H6 4 0.4696 0.1806 0.2465 1.0
C C7 4 0.0008 0.0980 0.8953 1.0
C C8 4 0.1005 0.1336 0.0457 1.0
C C9 4 0.1008 0.0358 0.1516 1.0
C C10 4 0.2102 0.0725 0.3159 1.0
C C11 4 0.2269 0.5600 0.2506 1.0
C C12 4 0.3148 0.6337 0.3837 1.0
C C13 4 0.4500 0.6545 0.2733 1.0
N N14 4 0.3135 0.5741 0.1833 1.0
N N15 4 0.4534 0.6915 0.3958 1.0
O O16 4 0.1777 0.0049 0.4016 1.0
O O17 4 0.3244 0.1703 0.3530 1.0
]
|
[0.302,0.287,0.375,0.237,0.352,0.311,0.446,0.405,0.394,0.675,0.491,0.623,0.224,0.447,0.219,0.398,0.521,0.732,0.373,0.608,1.0,0.933,0.571,0.55,0.511,0.368,0.301,0.299,0.298,0.277,0.217,0.207,0.205,0.192,0.185,0.184,0.178,0.165,0.158,0.146]
|
COD
|
2230307
|
BMoNdO6
|
data_[Nd4B4Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1218]
_cell_length_b [4.1420]
_cell_length_c [11.8960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdBMoO6]
_chemical_formula_sum '[Nd4 B4 Mo4 O24]'
_cell_volume [444.7814]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1920 0.2113 0.5282 1.0
B B1 4 0.0028 0.6710 0.3083 1.0
Mo Mo2 4 0.3546 0.6953 0.3174 1.0
O O3 4 0.0035 0.7247 0.9150 1.0
O O4 4 0.0326 0.1580 0.8013 1.0
O O5 4 0.2576 0.7194 0.9084 1.0
O O6 4 0.2605 0.7144 0.6499 1.0
O O7 4 0.3384 0.2223 0.8016 1.0
O O8 4 0.4556 0.2256 0.6044 1.0
]
|
[0.782,0.213,0.448,0.826,0.347,0.499,0.498,0.846,0.523,0.901,0.777,0.568,0.347,0.782,0.25,0.891,0.835,0.601,0.514,0.485,1.0,0.855,0.535,0.531,0.527,0.49,0.474,0.443,0.413,0.352,0.334,0.28,0.278,0.242,0.238,0.237,0.226,0.224,0.216,0.207]
|
COD
|
2237706
|
C12H8BaO5
|
data_[Ba8H64C96O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [8.9625]
_cell_length_b [8.9643]
_cell_length_c [30.5390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [BaH8C12O5]
_chemical_formula_sum '[Ba8 H64 C96 O40]'
_cell_volume [2453.5808]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.1145 0.0000 1.0
H H1 16 0.0742 0.2197 0.4406 1.0
H H2 16 0.1101 0.1675 0.7432 1.0
H H3 16 0.2123 0.4610 0.7933 1.0
H H4 16 0.2160 0.0280 0.3697 1.0
C C5 16 0.0965 0.1246 0.5736 1.0
C C6 16 0.1065 0.1590 0.6219 1.0
C C7 16 0.1098 0.1677 0.7128 1.0
C C8 16 0.2123 0.0837 0.6451 1.0
C C9 16 0.2140 0.0895 0.6912 1.0
C C10 8 0.0000 0.2500 0.1434 1.0
C C11 8 0.0000 0.2500 0.1904 1.0
O O12 16 0.0240 0.0810 0.0588 1.0
O O13 16 0.2142 0.1329 0.5512 1.0
O O14 8 0.0000 0.2500 0.4560 1.0
]
|
[0.229,0.467,0.259,0.542,0.395,0.44,0.466,0.464,0.787,0.722,0.778,0.95,0.606,0.706,0.395,0.96,0.933,0.522,0.859,0.542,1.0,0.831,0.813,0.557,0.544,0.494,0.467,0.448,0.444,0.419,0.403,0.37,0.342,0.342,0.341,0.334,0.307,0.304,0.295,0.268]
|
COD
|
2103560
|
C6H18N2O6P2
|
data_[P4H36C12N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3914]
_cell_length_b [9.3343]
_cell_length_c [9.3590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH9C3NO3]
_chemical_formula_sum '[P4 H36 C12 N4 O12]'
_cell_volume [616.5293]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0558 0.5894 0.7970 1.0
H H1 4 0.0379 0.2069 0.2118 1.0
H H2 4 0.1374 0.6108 0.0551 1.0
H H3 4 0.1885 0.0460 0.5102 1.0
H H4 4 0.2460 0.5403 0.4704 1.0
H H5 4 0.3046 0.5749 0.6330 1.0
H H6 4 0.3347 0.1682 0.1000 1.0
H H7 4 0.4081 0.1619 0.8731 1.0
H H8 4 0.4254 0.7443 0.5051 1.0
H H9 4 0.4652 0.5972 0.3139 1.0
C C10 4 0.0900 0.5295 0.9862 1.0
C C11 4 0.4326 0.0999 0.0898 1.0
C C12 4 0.4877 0.6501 0.5326 1.0
N N13 4 0.3479 0.5447 0.5554 1.0
O O14 4 0.0375 0.5304 0.3082 1.0
O O15 4 0.0943 0.2139 0.7286 1.0
O O16 4 0.2417 0.6422 0.7823 1.0
]
|
[0.223,0.295,0.228,0.427,0.28,0.238,0.139,0.448,0.37,0.301,0.669,0.526,0.211,0.349,0.26,0.428,0.461,0.386,0.869,0.551,1.0,0.884,0.826,0.752,0.497,0.43,0.425,0.394,0.365,0.362,0.348,0.334,0.297,0.282,0.253,0.25,0.249,0.245,0.239,0.233]
|
COD
|
2239525
|
La3N11Si6
|
data_[La6Si12N22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [10.1988]
_cell_length_b [10.1988]
_cell_length_c [4.8415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [La3Si6N11]
_chemical_formula_sum '[La6 Si12 N22]'
_cell_volume [503.5943]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1810 0.3190 0.0186 1.0
La La1 2 0.0000 0.0000 0.0000 1.0
Si Si2 8 0.0781 0.7902 0.5344 1.0
Si Si3 4 0.1166 0.6166 0.0439 1.0
N N4 8 0.0739 0.7668 0.1807 1.0
N N5 8 0.0803 0.1779 0.6388 1.0
N N6 4 0.1527 0.6527 0.6958 1.0
N N7 2 0.0000 0.5000 0.0717 1.0
]
|
[0.193,0.193,0.096,0.096,0.469,0.608,0.469,0.833,0.608,0.391,0.391,0.676,0.371,0.444,0.676,0.371,0.291,0.291,0.487,0.487,1.0,0.97,0.547,0.508,0.387,0.384,0.384,0.374,0.372,0.363,0.358,0.334,0.326,0.323,0.321,0.32,0.277,0.27,0.26,0.253]
|
COD
|
2103958
|
C4H12ClNO4
|
data_[H24C8N2Cl2O8]
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 [P4/nmm]
_cell_length_a [8.2376]
_cell_length_b [8.2376]
_cell_length_c [5.8256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [H12C4NClO4]
_chemical_formula_sum '[H24 C8 N2 Cl2 O8]'
_cell_volume [395.3139]
_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 16 0.0990 0.1480 0.7440 1.0
H H1 8 0.0000 0.2470 0.5480 1.0
C C2 8 0.0000 0.1470 0.6462 1.0
N N3 2 0.0000 0.0000 0.5000 1.0
Cl Cl4 8 0.0000 0.4807 0.0742 0.25
O O5 16 0.1047 0.3608 0.1398 0.25
O O6 8 0.0000 0.3668 0.1790 0.25
O O7 2 0.0000 0.5000 0.8356 1.0
]
|
[0.758,0.976,0.758,0.24,0.697,0.852,0.886,0.953,0.942,0.488,0.84,0.863,0.549,0.806,0.84,0.488,0.998,0.77,0.92,0.942,1.0,0.655,0.477,0.468,0.339,0.299,0.156,0.141,0.13,0.129,0.105,0.101,0.089,0.087,0.086,0.085,0.077,0.077,0.076,0.072]
|
COD
|
2244100
|
C5H7BrN4O2
|
data_[H28C20Br4N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8487]
_cell_length_b [18.4455]
_cell_length_c [9.0782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C5Br(N2O)2]
_chemical_formula_sum '[H28 C20 Br4 N16 O8]'
_cell_volume [809.0672]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.1316 0.6329 1.0
H H1 4 0.0350 0.6127 0.3620 1.0
H H2 4 0.2664 0.0858 0.9784 1.0
H H3 4 0.3121 0.0803 0.4733 1.0
H H4 4 0.3290 0.5639 0.7410 1.0
H H5 4 0.3470 0.6346 0.6950 1.0
H H6 4 0.4710 0.6816 0.1361 1.0
C C7 4 0.0384 0.7159 0.3574 1.0
C C8 4 0.1107 0.2299 0.5710 1.0
C C9 4 0.2315 0.1341 0.0002 1.0
C C10 4 0.2792 0.1293 0.4889 1.0
C C11 4 0.3015 0.2482 0.4736 1.0
Br Br12 4 0.3005 0.5284 0.2279 1.0
N N13 4 0.0413 0.1476 0.0983 1.0
N N14 4 0.1015 0.1553 0.5782 1.0
N N15 4 0.3696 0.1835 0.9339 1.0
N N16 4 0.4049 0.1841 0.4242 1.0
O O17 4 0.2120 0.7253 0.2678 1.0
O O18 4 0.2461 0.6045 0.7381 1.0
]
|
[0.263,0.469,0.243,0.685,0.619,0.428,0.586,0.413,0.621,0.245,0.705,0.456,0.297,0.214,0.378,0.956,0.594,0.307,0.861,0.409,1.0,0.579,0.46,0.444,0.38,0.335,0.317,0.292,0.292,0.275,0.271,0.271,0.26,0.25,0.222,0.196,0.194,0.191,0.188,0.188]
|
COD
|
2235205
|
C8H9NO
|
data_[H18C16N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5511]
_cell_length_b [6.9192]
_cell_length_c [8.0265]
_cell_angle_alpha [93.7300]
_cell_angle_beta [102.7800]
_cell_angle_gamma [91.7690]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C8NO]
_chemical_formula_sum '[H18 C16 N2 O2]'
_cell_volume [353.6802]
_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 0.0204 0.5715 0.1566 1.0
H H1 2 0.0295 0.7011 0.7049 1.0
H H2 2 0.0695 0.8344 0.4562 1.0
H H3 2 0.0850 0.0854 0.8973 1.0
H H4 2 0.2434 0.1753 0.0620 1.0
H H5 2 0.3236 0.0439 0.9255 1.0
H H6 2 0.3956 0.4667 0.3195 1.0
H H7 2 0.4458 0.7352 0.1749 1.0
H H8 2 0.4814 0.8558 0.6014 1.0
C C9 2 0.1060 0.4493 0.8112 1.0
C C10 2 0.1344 0.6126 0.7268 1.0
C C11 2 0.2053 0.8876 0.4739 1.0
C C12 2 0.2248 0.1390 0.9420 1.0
C C13 2 0.2602 0.3151 0.8494 1.0
C C14 2 0.3215 0.6435 0.6750 1.0
C C15 2 0.4474 0.3510 0.7997 1.0
C C16 2 0.4782 0.5127 0.7131 1.0
N N17 2 0.3558 0.8063 0.5843 1.0
O O18 2 0.2344 0.0288 0.3936 1.0
]
|
[0.602,0.887,0.34,0.94,0.494,0.833,0.326,0.918,0.451,0.82,0.337,0.579,0.176,0.482,0.565,0.62,0.536,0.485,0.31,0.945,1.0,0.997,0.964,0.927,0.896,0.776,0.759,0.755,0.746,0.741,0.74,0.705,0.687,0.683,0.637,0.622,0.614,0.612,0.61,0.607]
|
COD
|
2221172
|
C6H6N2O2S
|
data_[H24C24S4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.6600]
_cell_length_b [6.5790]
_cell_length_c [7.6640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H6C6S(NO)2]
_chemical_formula_sum '[H24 C24 S4 N8 O8]'
_cell_volume [739.1785]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2262 0.1304 0.0426 1.0
H H1 4 0.0259 0.2500 0.9549 1.0
H H2 4 0.0670 0.2500 0.3450 1.0
H H3 4 0.1070 0.2500 0.6960 1.0
H H4 4 0.1310 0.7500 0.0610 1.0
C C5 4 0.0039 0.7500 0.1523 1.0
C C6 4 0.0435 0.2500 0.6933 1.0
C C7 4 0.0907 0.7500 0.4572 1.0
C C8 4 0.0974 0.7500 0.1639 1.0
C C9 4 0.1868 0.2500 0.2774 1.0
C C10 4 0.2409 0.2500 0.1111 1.0
S S11 4 0.1398 0.7500 0.6654 1.0
N N12 4 0.0009 0.2500 0.5392 1.0
N N13 4 0.1426 0.7500 0.3155 1.0
O O14 4 0.0985 0.2500 0.2462 1.0
O O15 4 0.2194 0.2500 0.4213 1.0
]
|
[0.572,0.843,0.697,0.387,0.531,0.291,0.307,0.824,0.458,0.504,0.429,0.653,0.497,0.947,0.531,0.66,0.478,0.64,0.309,0.283,1.0,0.979,0.948,0.762,0.728,0.692,0.679,0.671,0.592,0.585,0.513,0.495,0.467,0.41,0.397,0.378,0.363,0.352,0.326,0.31]
|
COD
|
2217766
|
AsCuS
|
data_[Cu4As4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3470]
_cell_length_b [3.7533]
_cell_length_c [5.4530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuAsS]
_chemical_formula_sum '[Cu4 As4 S4]'
_cell_volume [232.2362]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.1745 0.2500 0.0626 1.0
As As1 4 0.0137 0.2500 0.3518 1.0
S S2 4 0.1658 0.7500 0.8196 1.0
]
|
[0.894,0.731,0.365,0.601,0.851,0.583,0.366,0.442,0.513,0.768,0.2,0.789,0.35,0.79,0.979,0.898,0.97,0.94,0.319,0.534,1.0,0.482,0.451,0.444,0.397,0.373,0.356,0.335,0.334,0.331,0.328,0.319,0.311,0.288,0.282,0.265,0.256,0.256,0.245,0.237]
|
COD
|
2020507
|
C6H9N3O
|
data_[H18C12N6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6130]
_cell_length_b [7.0180]
_cell_length_c [7.0780]
_cell_angle_alpha [97.3740]
_cell_angle_beta [104.5210]
_cell_angle_gamma [92.0380]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C6N3O]
_chemical_formula_sum '[H18 C12 N6 O2]'
_cell_volume [314.5808]
_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 0.0465 0.9563 0.2239 1.0
H H1 2 0.0493 0.1552 0.6312 1.0
H H2 2 0.0874 0.7345 0.2379 1.0
H H3 2 0.1460 0.5840 0.6470 1.0
H H4 2 0.2810 0.7270 0.9450 1.0
H H5 2 0.2950 0.5150 0.5180 1.0
H H6 2 0.3373 0.0396 0.6292 1.0
H H7 2 0.4219 0.9572 0.2529 1.0
H H8 2 0.4927 0.2238 0.6427 1.0
C C9 2 0.0142 0.1676 0.7585 1.0
C C10 2 0.1864 0.3122 0.1130 1.0
C C11 2 0.2078 0.2263 0.9204 1.0
C C12 2 0.4050 0.2090 0.8998 1.0
C C13 2 0.4529 0.6402 0.7695 1.0
C C14 2 0.4579 0.1211 0.7133 1.0
N N15 2 0.2810 0.5806 0.6270 1.0
N N16 2 0.3585 0.3790 0.2614 1.0
N N17 2 0.4265 0.7241 0.9464 1.0
O O18 2 0.0084 0.3244 0.1458 1.0
]
|
[0.301,0.622,0.429,0.145,0.285,0.434,0.887,0.485,0.877,0.883,0.292,0.994,0.913,0.489,0.307,0.8,0.34,0.893,0.583,0.505,1.0,0.27,0.223,0.164,0.152,0.143,0.137,0.125,0.104,0.095,0.093,0.087,0.085,0.085,0.076,0.074,0.071,0.071,0.071,0.071]
|
COD
|
2233085
|
C18H18Cl2N2
|
data_[H36C36N4Cl4]
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 [8.0320]
_cell_length_b [7.3720]
_cell_length_c [16.1155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9NCl]
_chemical_formula_sum '[H36 C36 N4 Cl4]'
_cell_volume [855.4634]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0938 0.5453 0.1349 1.0
H H1 4 0.1199 0.6124 0.2808 1.0
H H2 4 0.2228 0.5748 0.6588 1.0
H H3 4 0.2380 0.1013 0.8969 1.0
H H4 4 0.2530 0.6696 0.9864 1.0
H H5 4 0.3384 0.6070 0.7654 1.0
H H6 4 0.3783 0.7058 0.4586 1.0
H H7 4 0.3996 0.7017 0.5601 1.0
H H8 4 0.4325 0.5182 0.7084 1.0
C C9 4 0.1405 0.0403 0.6821 1.0
C C10 4 0.1565 0.0005 0.7690 1.0
C C11 4 0.1946 0.2084 0.6665 1.0
C C12 4 0.2270 0.1286 0.8383 1.0
C C13 4 0.2651 0.1568 0.2337 1.0
C C14 4 0.2819 0.2018 0.3217 1.0
C C15 4 0.3196 0.5274 0.7149 1.0
C C16 4 0.3742 0.7225 0.0074 1.0
C C17 4 0.4835 0.0756 0.4661 1.0
N N18 4 0.3364 0.0643 0.3902 1.0
Cl Cl19 4 0.1724 0.2467 0.0554 1.0
]
|
[0.268,0.302,0.196,0.305,0.54,0.29,0.33,0.33,0.463,0.461,0.531,0.37,0.507,0.432,0.196,0.63,0.296,0.366,0.499,0.293,1.0,0.964,0.84,0.529,0.352,0.333,0.287,0.285,0.278,0.255,0.243,0.236,0.236,0.235,0.224,0.221,0.215,0.2,0.193,0.192]
|
COD
|
2211925
|
C9H4Cl8
|
data_[H32C72Cl64]
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 [P4_12_12]
_cell_length_a [8.5180]
_cell_length_b [8.5180]
_cell_length_c [38.2360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [H4C9Cl8]
_chemical_formula_sum '[H32 C72 Cl64]'
_cell_volume [2774.2636]
_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 0.0129 0.3143 0.1452 1.0
H H1 8 0.1523 0.2541 0.6497 1.0
H H2 8 0.1754 0.3154 0.1240 1.0
H H3 8 0.2096 0.2544 0.3841 1.0
C C4 8 0.0038 0.6298 0.0549 1.0
C C5 8 0.0080 0.5962 0.5960 1.0
C C6 8 0.0308 0.6279 0.5347 1.0
C C7 8 0.0356 0.5688 0.3121 1.0
C C8 8 0.0627 0.3143 0.3009 1.0
C C9 8 0.0788 0.3762 0.1289 1.0
C C10 8 0.1134 0.6484 0.7991 1.0
C C11 8 0.1135 0.3389 0.3392 1.0
C C12 8 0.1682 0.2103 0.3620 1.0
Cl Cl13 8 0.0058 0.4250 0.9908 1.0
Cl Cl14 8 0.0089 0.0780 0.3715 1.0
Cl Cl15 8 0.0130 0.8347 0.5377 1.0
Cl Cl16 8 0.0567 0.7731 0.3087 1.0
Cl Cl17 8 0.0622 0.3698 0.8990 1.0
Cl Cl18 8 0.1147 0.7947 0.0564 1.0
Cl Cl19 8 0.1244 0.1410 0.2803 1.0
Cl Cl20 8 0.2135 0.7436 0.7067 1.0
]
|
[0.308,0.35,0.35,0.332,0.359,0.353,0.155,0.312,0.384,0.384,0.626,0.355,0.556,0.339,0.333,0.261,0.261,0.333,0.905,0.391,1.0,0.979,0.974,0.834,0.748,0.725,0.681,0.655,0.606,0.602,0.558,0.53,0.461,0.434,0.402,0.396,0.394,0.393,0.387,0.368]
|
COD
|
2011948
|
RbSb
|
data_[Rb8Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3566]
_cell_length_b [7.1341]
_cell_length_c [13.7930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbSb]
_chemical_formula_sum '[Rb8 Sb8]'
_cell_volume [659.8635]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2586 0.6699 0.9702 1.0
Rb Rb1 4 0.2859 0.0973 0.1663 1.0
Sb Sb2 4 0.1708 0.1697 0.8708 1.0
Sb Sb3 4 0.1711 0.5969 0.2159 1.0
]
|
[0.277,0.387,0.906,0.561,0.345,0.478,0.324,0.411,0.324,0.48,0.385,0.345,0.556,0.387,0.754,0.593,0.42,0.573,0.768,0.682,1.0,0.562,0.517,0.513,0.48,0.433,0.427,0.422,0.422,0.376,0.36,0.356,0.314,0.29,0.29,0.29,0.287,0.268,0.266,0.256]
|
COD
|
2022853
|
C6H8N2OS
|
data_[H32C24S4N8O4]
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 [6.7445]
_cell_length_b [13.4980]
_cell_length_c [8.0100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C6SN2O]
_chemical_formula_sum '[H32 C24 S4 N8 O4]'
_cell_volume [727.0387]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1474 0.5403 0.6346 1.0
H H1 4 0.2019 0.5100 0.1592 1.0
H H2 4 0.2818 0.0414 0.5023 1.0
H H3 4 0.3382 0.7482 0.5633 1.0
H H4 4 0.3384 0.5501 0.5543 1.0
H H5 4 0.3565 0.6776 0.9148 1.0
H H6 4 0.4045 0.0474 0.6763 1.0
H H7 4 0.4810 0.6603 0.0858 1.0
C C8 4 0.1652 0.1395 0.6607 1.0
C C9 4 0.2417 0.2364 0.6231 1.0
C C10 4 0.2698 0.0848 0.0964 1.0
C C11 4 0.2731 0.0462 0.6210 1.0
C C12 4 0.4080 0.2303 0.0514 1.0
C C13 4 0.4274 0.7095 0.0084 1.0
S S14 4 0.0960 0.1625 0.1756 1.0
N N15 4 0.2495 0.5135 0.5949 1.0
N N16 4 0.4239 0.1296 0.0369 1.0
O O17 4 0.0075 0.1343 0.7287 1.0
]
|
[0.207,0.191,0.419,0.199,0.356,0.435,0.614,0.539,0.503,0.711,0.402,0.667,0.315,0.841,0.817,0.527,0.538,0.741,0.685,0.235,1.0,0.224,0.166,0.162,0.08,0.068,0.068,0.065,0.063,0.062,0.059,0.053,0.052,0.05,0.05,0.045,0.044,0.043,0.039,0.036]
|
COD
|
2019436
|
C2N4O4S3
|
data_[C8S12N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9493]
_cell_length_b [8.4360]
_cell_length_c [8.6090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7367]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [C2S3(NO)4]
_chemical_formula_sum '[C8 S12 N16 O16]'
_cell_volume [811.8698]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0502 0.0374 0.7543 1.0
S S1 8 0.1406 0.1042 0.2604 1.0
S S2 4 0.0000 0.3704 0.2500 1.0
N N3 8 0.1008 0.2802 0.2627 1.0
N N4 8 0.1077 0.1910 0.7740 1.0
O O5 8 0.1210 0.2865 0.8905 1.0
O O6 8 0.1434 0.2083 0.6750 1.0
]
|
[0.294,0.684,0.287,0.294,0.765,0.498,0.605,0.93,0.84,0.555,0.39,0.605,0.376,0.52,0.76,0.329,0.888,0.936,0.524,0.821,1.0,0.366,0.185,0.158,0.138,0.121,0.12,0.108,0.108,0.104,0.104,0.104,0.104,0.098,0.087,0.081,0.074,0.073,0.068,0.059]
|
COD
|
2208449
|
FeI12Pr7
|
data_[Pr21Fe3I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Fe 1.8300 1.4000 0.8525
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.8296]
_cell_length_b [15.8296]
_cell_length_c [10.7833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr7FeI12]
_chemical_formula_sum '[Pr21 Fe3 I36]'
_cell_volume [2340.0342]
_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
[
Pr Pr0 18 0.0446 0.1598 0.3520 1.0
Pr Pr1 3 0.0000 0.0000 0.0000 1.0
Fe Fe2 3 0.0000 0.0000 0.5000 1.0
I I3 18 0.0194 0.5876 0.1642 1.0
I I4 18 0.0527 0.1873 0.8407 1.0
]
|
[0.49,0.713,0.667,0.352,0.491,0.586,0.94,0.867,0.491,0.729,0.489,0.976,0.977,0.456,0.658,0.489,0.928,0.624,0.211,0.695,1.0,0.091,0.079,0.075,0.067,0.058,0.053,0.049,0.046,0.046,0.043,0.043,0.04,0.04,0.036,0.034,0.029,0.027,0.025,0.023]
|
COD
|
2222781
|
C7H7NO3
|
data_[H28C28N4O12]
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 [7.1061]
_cell_length_b [9.4394]
_cell_length_c [11.5987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9802]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7NO3]
_chemical_formula_sum '[H28 C28 N4 O12]'
_cell_volume [705.2285]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1758 0.1119 0.6422 1.0
H H1 4 0.1925 0.5911 0.5993 1.0
H H2 4 0.2093 0.1486 0.9802 1.0
H H3 4 0.2185 0.6461 0.0545 1.0
H H4 4 0.2792 0.6321 0.8620 1.0
H H5 4 0.3654 0.0209 0.7409 1.0
H H6 4 0.4024 0.1807 0.7092 1.0
C C7 4 0.2153 0.6299 0.5307 1.0
C C8 4 0.2299 0.7239 0.0059 1.0
C C9 4 0.2334 0.0937 0.9191 1.0
C C10 4 0.2405 0.5565 0.4373 1.0
C C11 4 0.2565 0.1669 0.8266 1.0
C C12 4 0.2629 0.7174 0.9003 1.0
C C13 4 0.3040 0.1158 0.7207 1.0
N N14 4 0.2321 0.1784 0.3309 1.0
O O15 4 0.1855 0.1257 0.4124 1.0
O O16 4 0.2592 0.1070 0.2503 1.0
O O17 4 0.2697 0.6492 0.3550 1.0
]
|
[0.308,0.289,0.185,0.423,0.308,0.582,0.635,0.53,0.213,0.351,0.253,0.592,0.209,0.495,0.94,0.374,0.544,0.971,0.519,0.404,1.0,0.533,0.288,0.273,0.212,0.202,0.191,0.121,0.108,0.101,0.087,0.085,0.057,0.054,0.052,0.049,0.042,0.042,0.042,0.041]
|
COD
|
4031352
|
C2H6N6O2
|
data_[H24C8N24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [3.8221]
_cell_length_b [16.9654]
_cell_length_c [9.0963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H3CN3O]
_chemical_formula_sum '[H24 C8 N24 O8]'
_cell_volume [587.4967]
_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 0.0430 0.1396 0.7830 1.0
H H1 4 0.2115 0.4840 0.4439 1.0
H H2 4 0.2390 0.9167 0.2090 1.0
H H3 4 0.2690 0.1790 0.6780 1.0
H H4 4 0.4133 0.1921 0.3422 1.0
H H5 4 0.4640 0.3752 0.1170 1.0
C C6 4 0.1094 0.4730 0.8934 1.0
C C7 4 0.3300 0.0945 0.2275 1.0
N N8 4 0.0365 0.1830 0.0727 1.0
N N9 4 0.1264 0.4011 0.9470 1.0
N N10 4 0.1306 0.1318 0.6970 1.0
N N11 4 0.1340 0.8894 0.5953 1.0
N N12 4 0.4313 0.0207 0.2589 1.0
N N13 4 0.4468 0.1421 0.3392 1.0
O O14 4 0.1103 0.2382 0.1626 1.0
O O15 4 0.3533 0.3021 0.4517 1.0
]
|
[0.398,0.34,0.51,0.492,0.767,0.487,0.487,0.709,0.755,0.257,0.553,0.405,0.405,0.257,0.32,0.32,0.587,0.325,0.851,0.442,1.0,0.602,0.437,0.295,0.223,0.221,0.213,0.209,0.191,0.171,0.17,0.166,0.162,0.16,0.159,0.154,0.125,0.112,0.111,0.107]
|
COD
|
2239770
|
F6Li2Pt
|
data_[Li4Pt2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.6427]
_cell_length_b [4.6427]
_cell_length_c [9.1234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Li2PtF6]
_chemical_formula_sum '[Li4 Pt2 F12]'
_cell_volume [196.6518]
_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 0.0000 0.3380 1.0
Pt Pt1 2 0.0000 0.0000 0.0000 1.0
F F2 8 0.1939 0.1939 0.1599 1.0
F F3 4 0.2042 0.2042 0.5000 1.0
]
|
[0.302,0.676,0.216,0.238,0.622,0.754,0.593,0.373,0.497,0.486,0.439,0.392,0.994,0.54,0.665,0.628,0.971,0.754,0.599,0.924,1.0,0.968,0.963,0.907,0.857,0.81,0.698,0.657,0.556,0.543,0.525,0.519,0.499,0.498,0.486,0.486,0.485,0.472,0.471,0.431]
|
COD
|
2210927
|
C12H8CdI2N2
|
data_[Cd4H32C48I8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6827]
_cell_length_b [11.1198]
_cell_length_c [7.7254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH8C12(IN)2]
_chemical_formula_sum '[Cd4 H32 C48 I8 N8]'
_cell_volume [1375.2898]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.4213 0.2500 1.0
H H1 8 0.0625 0.1503 0.8593 1.0
H H2 8 0.1639 0.3231 0.5724 1.0
H H3 8 0.1807 0.0350 0.0647 1.0
H H4 8 0.2350 0.1477 0.6859 1.0
C C5 8 0.0374 0.0775 0.8156 1.0
C C6 8 0.0379 0.1413 0.3199 1.0
C C7 8 0.0771 0.0314 0.3859 1.0
C C8 8 0.1424 0.2495 0.5233 1.0
C C9 8 0.1524 0.0359 0.5219 1.0
C C10 8 0.1854 0.1444 0.5933 1.0
I I11 8 0.1099 0.4102 0.9862 1.0
N N12 8 0.0721 0.2483 0.3890 1.0
]
|
[0.627,0.293,0.45,0.443,0.477,0.676,0.672,0.432,0.556,0.955,0.592,0.438,0.304,0.405,0.984,0.639,0.549,0.777,0.79,0.372,1.0,0.326,0.314,0.25,0.247,0.216,0.209,0.206,0.185,0.179,0.176,0.171,0.171,0.156,0.152,0.147,0.139,0.133,0.132,0.111]
|
COD
|
1560941
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7529]
_cell_length_b [8.9730]
_cell_length_c [13.0159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1022.2012]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2772 0.6905 0.9986 1.0
P P1 4 0.0070 0.5025 0.1748 1.0
P P2 4 0.2246 0.0520 0.1634 1.0
P P3 4 0.2459 0.0480 0.8353 1.0
P P4 4 0.3138 0.2466 0.5002 1.0
P P5 4 0.4907 0.0063 0.2951 1.0
O O6 4 0.0785 0.6228 0.1144 1.0
O O7 4 0.0836 0.6158 0.8751 1.0
O O8 4 0.0887 0.0822 0.2358 1.0
O O9 4 0.1374 0.0812 0.7426 1.0
O O10 4 0.2040 0.1849 0.0875 1.0
O O11 4 0.2201 0.5917 0.3895 1.0
O O12 4 0.2220 0.1913 0.8999 1.0
O O13 4 0.2307 0.5957 0.6160 1.0
O O14 4 0.2901 0.0843 0.5014 1.0
O O15 4 0.3691 0.0998 0.2266 1.0
O O16 4 0.4096 0.0693 0.7937 1.0
O O17 4 0.4129 0.6151 0.8481 1.0
O O18 4 0.4162 0.6179 0.1506 1.0
O O19 4 0.4676 0.1862 0.0067 1.0
]
|
[0.267,0.462,0.339,0.564,0.52,0.271,0.628,0.905,0.468,0.458,0.663,0.903,0.698,0.225,0.67,0.885,0.649,0.883,0.671,0.468,1.0,0.587,0.562,0.459,0.414,0.37,0.363,0.338,0.331,0.321,0.32,0.319,0.302,0.302,0.298,0.289,0.276,0.262,0.255,0.246]
|
COD
|
1529245
|
CsF3MnMoO3
|
data_[Cs8Mn8Mo8O24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5914]
_cell_length_b [10.5914]
_cell_length_c [10.5914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CsMnMo(OF)3]
_chemical_formula_sum '[Cs8 Mn8 Mo8 O24 F24]'
_cell_volume [1188.1228]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0000 0.0000 0.0000 1.0
Mn Mn1 16 0.1250 0.1250 0.6250 0.5
Mo Mo2 16 0.1250 0.1250 0.6250 0.5
F F3 48 0.0000 0.0000 0.3058 0.5
O O4 48 0.0000 0.0000 0.3058 0.5
]
|
[0.791,0.411,0.493,0.324,0.376,0.695,0.755,0.874,0.812,0.54,0.902,0.672,0.868,0.493,0.161,0.922,0.672,0.755,0.874,0.641,1.0,0.766,0.762,0.678,0.507,0.474,0.425,0.406,0.3,0.279,0.259,0.2,0.19,0.176,0.1,0.097,0.056,0.025,0.0,0.0]
|
COD
|
2018527
|
C8H4Cu3N7
|
data_[Cu12H16C32N28]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4823]
_cell_length_b [11.8834]
_cell_length_c [8.7986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.4670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu3H4C8N7]
_chemical_formula_sum '[Cu12 H16 C32 N28]'
_cell_volume [1007.5371]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.1835 0.0974 0.4102 1.0
Cu Cu1 4 0.0000 0.0549 0.7500 1.0
H H2 8 0.1195 0.2449 0.0368 1.0
H H3 8 0.1239 0.4377 0.0451 1.0
C C4 8 0.0704 0.2842 0.9186 1.0
C C5 8 0.0734 0.4002 0.9251 1.0
C C6 8 0.1499 0.0132 0.0436 1.0
C C7 4 0.0000 0.4158 0.2500 1.0
C C8 4 0.0000 0.4603 0.7500 1.0
N N9 8 0.0675 0.2455 0.3216 1.0
N N10 8 0.1132 0.3523 0.3714 1.0
N N11 8 0.1735 0.0505 0.1828 1.0
N N12 4 0.0000 0.2247 0.7500 1.0
]
|
[0.488,0.531,0.338,0.386,0.847,0.734,0.927,0.974,0.575,0.86,0.78,0.766,0.847,0.467,0.517,0.361,1.0,0.712,0.61,0.467,1.0,0.394,0.34,0.304,0.292,0.246,0.228,0.22,0.22,0.206,0.194,0.194,0.189,0.185,0.181,0.176,0.175,0.175,0.17,0.16]
|
COD
|
2015111
|
C10H20CuN2O6
|
data_[Cu2H40C20N4O12]
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 [9.5257]
_cell_length_b [5.6597]
_cell_length_c [14.7399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH20C10(NO3)2]
_chemical_formula_sum '[Cu2 H40 C20 N4 O12]'
_cell_volume [665.3844]
_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 0.5000 0.0000 0.5000 1.0
H H1 4 0.0662 0.5410 0.9194 1.0
H H2 4 0.1147 0.5314 0.7887 1.0
H H3 4 0.1205 0.6765 0.0268 1.0
H H4 4 0.1338 0.7333 0.2402 1.0
H H5 4 0.1356 0.5848 0.3992 1.0
H H6 4 0.2046 0.0185 0.1652 1.0
H H7 4 0.2933 0.0740 0.5983 1.0
H H8 4 0.3048 0.5927 0.5131 1.0
H H9 4 0.3664 0.6480 0.3914 1.0
H H10 4 0.3766 0.5922 0.7548 1.0
C C11 4 0.1603 0.6144 0.9834 1.0
C C12 4 0.1951 0.6347 0.7876 1.0
C C13 4 0.2276 0.6864 0.4500 1.0
C C14 4 0.2818 0.5004 0.7428 1.0
C C15 4 0.3427 0.2399 0.2939 1.0
N N16 4 0.3152 0.7246 0.8988 1.0
O O17 4 0.2862 0.0569 0.5440 1.0
O O18 4 0.3326 0.0881 0.7386 1.0
O O19 4 0.4001 0.2390 0.8950 1.0
]
|
[0.542,0.321,0.191,0.138,0.191,0.593,0.382,0.406,0.351,0.755,0.545,0.547,0.514,0.77,0.653,0.576,0.393,0.645,0.43,0.733,1.0,0.973,0.964,0.862,0.807,0.749,0.7,0.686,0.679,0.649,0.636,0.558,0.555,0.531,0.53,0.481,0.472,0.43,0.418,0.417]
|
COD
|
2228054
|
BFe2O12P3
|
data_[Fe4B2P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.0347]
_cell_length_b [8.0347]
_cell_length_c [7.4163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Fe2B(PO4)3]
_chemical_formula_sum '[Fe4 B2 P6 O24]'
_cell_volume [414.6267]
_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
[
Fe Fe0 4 0.3333 0.6667 0.9519 1.0
B B1 2 0.0000 0.0000 0.2500 1.0
P P2 6 0.0451 0.6847 0.2500 1.0
O O3 12 0.1626 0.7289 0.0800 1.0
O O4 6 0.0572 0.1901 0.7500 1.0
O O5 6 0.1265 0.5218 0.7500 1.0
]
|
[0.925,0.973,0.954,0.402,0.854,0.431,0.52,0.641,0.986,0.972,0.838,0.925,0.315,0.729,0.523,0.811,0.501,0.378,0.805,0.512,1.0,0.889,0.655,0.534,0.509,0.486,0.453,0.336,0.333,0.322,0.318,0.308,0.287,0.272,0.27,0.269,0.262,0.255,0.231,0.218]
|
COD
|
2242020
|
Cl2K5NaO12S4
|
data_[K20Na4S16Cl8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
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 [P4/n]
_cell_length_a [12.0421]
_cell_length_b [12.0421]
_cell_length_c [11.3925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [K5NaS4(ClO6)2]
_chemical_formula_sum '[K20 Na4 S16 Cl8 O48]'
_cell_volume [1652.0512]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0589 0.7513 0.7537 1.0
K K1 8 0.0656 0.7487 0.2543 1.0
K K2 2 0.0000 0.0000 0.0000 1.0
K K3 2 0.0000 0.5000 0.4869 1.0
Na Na4 2 0.0000 0.0000 0.5000 1.0
Na Na5 2 0.0000 0.5000 0.9873 1.0
S S6 8 0.1635 0.2653 0.0076 1.0
S S7 8 0.1641 0.2331 0.5091 1.0
Cl Cl8 4 0.0000 0.0000 0.2631 1.0
Cl Cl9 2 0.0000 0.5000 0.2238 1.0
Cl Cl10 2 0.0000 0.5000 0.7480 1.0
O O11 8 0.1103 0.3027 0.4225 1.0
O O12 8 0.1125 0.1924 0.9223 1.0
O O13 8 0.1149 0.8428 0.5143 1.0
O O14 8 0.1172 0.6546 0.9799 1.0
O O15 8 0.1380 0.2383 0.1287 1.0
O O16 8 0.1400 0.2628 0.6300 1.0
]
|
[0.329,0.684,0.374,0.374,0.424,0.424,0.495,0.495,0.309,0.309,0.8,0.8,0.29,0.471,0.329,0.777,0.684,0.906,0.906,0.71,1.0,0.54,0.456,0.454,0.28,0.279,0.211,0.208,0.206,0.202,0.2,0.195,0.194,0.187,0.179,0.17,0.159,0.144,0.142,0.14]
|
COD
|
2233861
|
C14H16ClN
|
data_[H64C56N4Cl4]
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 [Pnma]
_cell_length_a [10.1524]
_cell_length_b [23.8858]
_cell_length_c [5.0922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H16C14NCl]
_chemical_formula_sum '[H64 C56 N4 Cl4]'
_cell_volume [1234.8493]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0438 0.0560 0.8455 1.0
H H1 8 0.0698 0.6413 0.6453 1.0
H H2 8 0.0710 0.6932 0.1872 1.0
H H3 8 0.1254 0.1353 0.6340 1.0
H H4 8 0.1515 0.5618 0.8578 1.0
H H5 8 0.1551 0.0193 0.2084 1.0
H H6 8 0.2138 0.7018 0.0602 1.0
H H7 4 0.1180 0.7500 0.5320 1.0
H H8 4 0.2300 0.2500 0.9850 1.0
C C9 8 0.1222 0.0733 0.9068 1.0
C C10 8 0.1485 0.6242 0.5845 1.0
C C11 8 0.1657 0.6978 0.2282 1.0
C C12 8 0.1708 0.1205 0.7817 1.0
C C13 8 0.1883 0.0516 0.1218 1.0
C C14 8 0.1969 0.5769 0.7107 1.0
C C15 8 0.2146 0.6464 0.3702 1.0
N N16 4 0.1841 0.7500 0.3885 1.0
Cl Cl17 4 0.0709 0.2500 0.2754 1.0
]
|
[0.602,0.566,0.497,0.082,0.835,0.442,0.645,0.496,0.827,0.22,0.406,0.355,0.564,0.895,0.843,0.512,0.862,0.211,0.839,0.894,1.0,0.88,0.816,0.639,0.632,0.561,0.441,0.379,0.333,0.322,0.314,0.313,0.313,0.281,0.223,0.202,0.202,0.13,0.116,0.109]
|
COD
|
1529223
|
C4H3KN2O2S
|
data_[K4H12C16S4N8O8]
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
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/c]
_cell_length_a [11.2317]
_cell_length_b [3.8687]
_cell_length_c [14.5570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [KH3C4S(NO)2]
_chemical_formula_sum '[K4 H12 C16 S4 N8 O8]'
_cell_volume [627.1952]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.4013 0.2500 1.0
K K1 2 0.5000 0.0466 0.7500 1.0
H H2 4 0.0905 0.0196 0.4584 1.0
H H3 4 0.2548 0.4701 0.6814 1.0
H H4 4 0.4086 0.3309 0.4567 1.0
C C5 4 0.1505 0.2270 0.5779 1.0
C C6 4 0.2493 0.1518 0.4394 1.0
C C7 4 0.2535 0.3887 0.6212 1.0
C C8 4 0.3546 0.4310 0.5759 1.0
S S9 4 0.2447 0.0028 0.3305 1.0
N N10 4 0.1538 0.1168 0.4866 1.0
N N11 4 0.3468 0.3067 0.4853 1.0
O O12 4 0.0547 0.1701 0.6124 1.0
O O13 4 0.4526 0.4347 0.1108 1.0
]
|
[0.309,0.886,0.683,0.683,0.396,0.83,0.562,0.348,0.83,0.282,0.794,0.794,0.282,0.839,0.821,0.791,0.625,0.541,0.625,0.541,1.0,0.469,0.465,0.367,0.311,0.31,0.3,0.266,0.254,0.253,0.246,0.222,0.208,0.206,0.202,0.182,0.179,0.179,0.156,0.145]
|
COD
|
2202943
|
C8H10Br2O4
|
data_[H40C32Br8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.3836]
_cell_length_b [11.2817]
_cell_length_c [10.5125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H5C4BrO2]
_chemical_formula_sum '[H40 C32 Br8 O16]'
_cell_volume [994.2855]
_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 0.0624 0.0929 0.4565 1.0
H H1 8 0.0770 0.1550 0.9560 1.0
H H2 8 0.0780 0.7000 0.4780 1.0
H H3 8 0.0780 0.5400 0.3300 1.0
H H4 8 0.0900 0.1100 0.1760 1.0
C C5 8 0.0173 0.6302 0.4990 1.0
C C6 8 0.0233 0.0610 0.1237 1.0
C C7 8 0.1125 0.5526 0.5904 1.0
C C8 8 0.2162 0.0277 0.5459 1.0
Br Br9 8 0.1479 0.6453 0.7487 1.0
O O10 8 0.1463 0.5634 0.0793 1.0
O O11 8 0.1549 0.1105 0.4744 1.0
]
|
[0.398,0.479,0.352,0.606,0.379,0.346,0.211,0.207,0.544,0.315,0.743,0.58,0.7,0.636,0.487,0.702,0.914,0.437,0.859,0.238,1.0,0.843,0.763,0.646,0.643,0.606,0.603,0.58,0.574,0.566,0.529,0.43,0.413,0.412,0.404,0.396,0.382,0.369,0.363,0.362]
|
COD
|
2232638
|
C6H4CaN2O5
|
data_[Ca4H16C24N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8109]
_cell_length_b [12.0469]
_cell_length_c [10.7665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaH4C6N2O5]
_chemical_formula_sum '[Ca4 H16 C24 N8 O20]'
_cell_volume [795.0827]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3619 0.0834 0.5975 1.0
H H1 4 0.0910 0.5210 0.3360 1.0
H H2 4 0.1070 0.1980 0.3190 1.0
H H3 4 0.2190 0.2400 0.9260 1.0
H H4 4 0.3220 0.0260 0.0640 1.0
C C5 4 0.1504 0.6238 0.9181 1.0
C C6 4 0.1565 0.5742 0.4091 1.0
C C7 4 0.2031 0.7426 0.9693 1.0
C C8 4 0.2933 0.5448 0.5424 1.0
C C9 4 0.3382 0.7280 0.6061 1.0
C C10 4 0.4364 0.6887 0.2232 1.0
N N11 4 0.1085 0.6801 0.3717 1.0
N N12 4 0.3832 0.6211 0.6419 1.0
O O13 4 0.0415 0.0932 0.6239 1.0
O O14 4 0.1979 0.2013 0.4019 1.0
O O15 4 0.3026 0.5650 0.9171 1.0
O O16 4 0.3846 0.5893 0.1962 1.0
O O17 4 0.4423 0.2270 0.1607 1.0
]
|
[0.329,0.633,0.613,0.321,0.455,0.54,0.349,0.46,0.484,0.472,0.448,0.764,0.421,0.448,0.571,0.402,0.694,0.472,0.169,0.644,1.0,0.715,0.648,0.573,0.566,0.521,0.483,0.467,0.457,0.438,0.38,0.372,0.366,0.319,0.298,0.297,0.291,0.282,0.281,0.268]
|
COD
|
2007756
|
C6H15Cl3N3O18Sc
|
data_[Sc6H90C36N18Cl18O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
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 [R-3]
_cell_length_a [19.0480]
_cell_length_b [19.0480]
_cell_length_c [9.0530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ScH15C6N3(ClO6)3]
_chemical_formula_sum '[Sc6 H90 C36 N18 Cl18 O108]'
_cell_volume [2844.6047]
_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
[
Sc Sc0 3 0.0000 0.0000 0.0000 1.0
Sc Sc1 3 0.0000 0.0000 0.5000 1.0
H H2 18 0.0177 0.2271 0.7980 1.0
H H3 18 0.0292 0.4879 0.2759 1.0
H H4 18 0.0391 0.2732 0.5868 1.0
H H5 18 0.0752 0.2250 0.5419 1.0
H H6 18 0.0846 0.5236 0.4787 1.0
C C7 18 0.0314 0.1325 0.7488 1.0
C C8 18 0.0593 0.2218 0.7560 1.0
N N9 18 0.0735 0.4833 0.2756 1.0
Cl Cl10 18 0.0486 0.2639 0.1970 1.0
O O11 18 0.0096 0.5854 0.0694 1.0
O O12 18 0.0171 0.7460 0.8925 1.0
O O13 18 0.0177 0.1001 0.6237 1.0
O O14 18 0.0189 0.2038 0.3103 1.0
O O15 18 0.0241 0.0988 0.8696 1.0
O O16 18 0.0786 0.5172 0.7746 1.0
]
|
[0.412,0.564,0.574,0.633,0.869,0.801,0.833,0.496,0.921,0.345,0.852,0.877,0.72,0.879,0.946,0.519,0.944,0.633,0.953,0.645,1.0,0.776,0.423,0.25,0.249,0.245,0.217,0.214,0.202,0.184,0.16,0.148,0.141,0.135,0.113,0.111,0.106,0.098,0.097,0.084]
|
COD
|
2015029
|
AsH2InO5
|
data_[In2As2H4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5000]
_cell_length_b [5.7200]
_cell_length_c [6.6850]
_cell_angle_alpha [98.9000]
_cell_angle_beta [94.6000]
_cell_angle_gamma [107.5500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InAsH2O5]
_chemical_formula_sum '[In2 As2 H4 O10]'
_cell_volume [196.3023]
_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
[
In In0 2 0.3674 0.2715 0.7810 1.0
As As1 2 0.2645 0.1214 0.2558 1.0
H H2 2 0.0320 0.5870 0.2370 1.0
H H3 2 0.1010 0.6000 0.7400 1.0
O O4 2 0.0534 0.9362 0.7385 1.0
O O5 2 0.0879 0.4616 0.7311 1.0
O O6 2 0.3210 0.8619 0.1445 1.0
O O7 2 0.3540 0.3488 0.1112 1.0
O O8 2 0.4449 0.2396 0.4814 1.0
]
|
[0.303,0.368,0.726,0.669,0.691,0.715,0.66,0.63,0.218,0.617,0.589,0.559,0.826,0.494,0.383,0.783,0.613,0.672,0.312,0.368,1.0,0.908,0.823,0.806,0.8,0.76,0.7,0.676,0.616,0.605,0.605,0.574,0.564,0.551,0.523,0.51,0.507,0.505,0.501,0.501]
|
COD
|
2015110
|
Cr4K2O13
|
data_[K4Cr8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.6165]
_cell_length_b [7.4725]
_cell_length_c [9.2811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [K2Cr4O13]
_chemical_formula_sum '[K4 Cr8 O26]'
_cell_volume [596.8941]
_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 0.5372 0.1060 0.6028 1.0
K K1 2 0.8178 0.4021 0.2445 1.0
Cr Cr2 2 0.1713 0.4433 0.0133 1.0
Cr Cr3 2 0.1829 0.1077 0.2448 1.0
Cr Cr4 2 0.5183 0.4318 0.9672 1.0
Cr Cr5 2 0.8529 0.0713 0.8696 1.0
O O6 2 0.0251 0.0658 0.3416 1.0
O O7 2 0.0276 0.4230 0.4957 1.0
O O8 2 0.1608 0.3304 0.1782 1.0
O O9 2 0.1642 0.3017 0.8852 1.0
O O10 2 0.1982 0.0274 0.6164 1.0
O O11 2 0.3379 0.0952 0.3427 1.0
O O12 2 0.3431 0.4408 0.5063 1.0
O O13 2 0.5104 0.3757 0.8002 1.0
O O14 2 0.5276 0.2597 0.0691 1.0
O O15 2 0.6639 0.4384 0.5006 1.0
O O16 2 0.7047 0.0606 0.3511 1.0
O O17 2 0.8365 0.2270 0.7508 1.0
O O18 2 0.8661 0.1544 0.0295 1.0
]
|
[0.4,0.4,0.849,0.849,0.453,0.28,0.272,0.442,0.29,0.282,0.341,0.357,0.341,0.229,0.364,0.553,0.247,0.73,0.706,0.372,1.0,0.992,0.823,0.791,0.586,0.583,0.532,0.531,0.523,0.489,0.444,0.432,0.424,0.412,0.412,0.343,0.319,0.317,0.317,0.313]
|
COD
|
2219765
|
C6H10Cl2N2
|
data_[H20C12N4Cl4]
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 [P-1]
_cell_length_a [7.2570]
_cell_length_b [7.3390]
_cell_length_c [8.7520]
_cell_angle_alpha [79.1400]
_cell_angle_beta [70.9400]
_cell_angle_gamma [70.1900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C3NCl]
_chemical_formula_sum '[H20 C12 N4 Cl4]'
_cell_volume [412.9105]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0573 0.1607 0.0874 1.0
H H1 2 0.1281 0.4140 0.1257 1.0
H H2 2 0.2016 0.2400 0.3706 1.0
H H3 2 0.2289 0.3817 0.9571 1.0
H H4 2 0.2574 0.0387 0.5991 1.0
H H5 2 0.2675 0.7646 0.1682 1.0
H H6 2 0.2845 0.0635 0.9972 1.0
H H7 2 0.3035 0.7317 0.6008 1.0
H H8 2 0.3176 0.5838 0.4061 1.0
H H9 2 0.3484 0.3243 0.0726 1.0
C C10 2 0.1952 0.1405 0.0853 1.0
C C11 2 0.2262 0.1078 0.3724 1.0
C C12 2 0.2312 0.0248 0.2400 1.0
C C13 2 0.2579 0.9903 0.5094 1.0
C C14 2 0.2648 0.8257 0.2523 1.0
C C15 2 0.2943 0.7148 0.3920 1.0
N N16 2 0.2303 0.3322 0.0578 1.0
N N17 2 0.2899 0.7999 0.5155 1.0
Cl Cl18 2 0.1488 0.3965 0.7119 1.0
Cl Cl19 2 0.3698 0.7092 0.8509 1.0
]
|
[0.293,0.303,0.28,0.29,0.416,0.383,0.453,0.378,0.409,0.329,0.514,0.594,0.638,0.637,0.592,0.725,0.324,0.512,0.311,0.433,1.0,0.965,0.851,0.607,0.491,0.459,0.44,0.414,0.39,0.362,0.35,0.346,0.33,0.316,0.275,0.274,0.252,0.246,0.221,0.214]
|
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