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
|
2019930
|
F2NaO2V
|
data_[Na4V4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3846]
_cell_length_b [3.6024]
_cell_length_c [14.3870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaV(OF)2]
_chemical_formula_sum '[Na4 V4 O8 F8]'
_cell_volume [309.6682]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1343 0.7154 0.3539 1.0
V V1 4 0.3616 0.7437 0.6424 1.0
O O2 4 0.2126 0.7363 0.5280 1.0
O O3 4 0.4059 0.2251 0.1790 1.0
F F4 4 0.1210 0.7135 0.1910 1.0
F F5 4 0.3595 0.2138 0.3705 1.0
]
|
[0.312,0.568,0.294,0.954,0.446,0.926,0.316,0.584,0.862,0.223,0.454,0.406,0.579,0.681,0.873,0.739,0.965,0.312,0.739,0.711,1.0,0.547,0.543,0.518,0.511,0.413,0.382,0.349,0.29,0.278,0.244,0.225,0.205,0.179,0.177,0.176,0.157,0.147,0.138,0.137]
|
COD
|
2312092
|
ClH2KO
|
data_[K4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6870]
_cell_length_b [6.3969]
_cell_length_c [8.6877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KClO]
_chemical_formula_sum '[K4 Cl4 O4]'
_cell_volume [293.7418]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2425 0.1954 0.9327 1.0
Cl Cl1 4 0.1637 0.7014 0.9168 1.0
O O2 4 0.4774 0.0081 0.2338 1.0
]
|
[0.462,0.398,0.776,0.31,0.399,0.361,0.67,0.488,0.757,0.363,0.564,0.244,0.699,0.926,0.789,0.247,0.693,0.596,0.803,0.8,1.0,0.416,0.376,0.352,0.339,0.325,0.258,0.251,0.208,0.201,0.166,0.163,0.136,0.134,0.113,0.101,0.101,0.09,0.09,0.089]
|
COD
|
2241203
|
NOP
|
data_[P16N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.9464]
_cell_length_b [12.0340]
_cell_length_c [6.9463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PNO]
_chemical_formula_sum '[P16 N16 O16]'
_cell_volume [503.3032]
_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
[
P P0 8 0.1819 0.1425 0.5747 1.0
P P1 8 0.2173 0.4097 0.9599 1.0
N N2 8 0.0792 0.1273 0.0656 0.5
O O3 8 0.0792 0.1273 0.0656 0.5
N N4 8 0.2117 0.4603 0.4818 0.5
O O5 8 0.2117 0.4603 0.4818 0.5
N N6 8 0.2322 0.3532 0.1704 0.5
O O7 8 0.2322 0.3532 0.1704 0.5
N N8 4 0.0000 0.3664 0.7500 0.5
O O9 4 0.0000 0.3664 0.7500 0.5
N N10 4 0.2500 0.2500 0.5000 0.5
O O11 4 0.2500 0.2500 0.5000 0.5
]
|
[0.776,0.329,0.33,0.472,0.584,0.617,0.946,0.585,0.379,0.666,0.617,0.472,0.973,0.684,0.617,0.617,0.565,0.847,0.585,0.948,1.0,0.982,0.858,0.579,0.405,0.329,0.313,0.268,0.232,0.209,0.187,0.171,0.17,0.16,0.156,0.143,0.129,0.116,0.111,0.109]
|
COD
|
2103494
|
C6H4N2O4
|
data_[H16C24N8O16]
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 [14.0840]
_cell_length_b [13.2920]
_cell_length_c [3.8020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H2C3NO2]
_chemical_formula_sum '[H16 C24 N8 O16]'
_cell_volume [711.7516]
_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 0.0026 0.3603 0.9095 1.0
H H1 4 0.1068 0.0867 0.6546 1.0
H H2 4 0.2376 0.8343 0.9762 1.0
H H3 4 0.2462 0.1616 0.4595 1.0
C C4 4 0.0421 0.2167 0.7947 1.0
C C5 4 0.0506 0.3203 0.8163 1.0
C C6 4 0.1141 0.1562 0.6637 1.0
C C7 4 0.1342 0.3609 0.6919 1.0
C C8 4 0.1971 0.2013 0.5464 1.0
C C9 4 0.2072 0.3039 0.5577 1.0
N N10 4 0.0462 0.8280 0.4234 1.0
N N11 4 0.1462 0.4703 0.7061 1.0
O O12 4 0.0618 0.9154 0.3480 1.0
O O13 4 0.0887 0.5203 0.8696 1.0
O O14 4 0.1010 0.7754 0.5850 1.0
O O15 4 0.2139 0.5070 0.5531 1.0
]
|
[0.536,0.102,0.344,0.542,0.452,0.84,0.836,0.551,0.279,0.298,0.599,0.849,0.664,0.351,0.559,0.871,0.721,0.721,0.944,0.308,1.0,0.48,0.372,0.371,0.297,0.27,0.249,0.184,0.145,0.138,0.126,0.12,0.12,0.094,0.078,0.068,0.065,0.065,0.059,0.057]
|
COD
|
2021116
|
As2FeH2O8Rb
|
data_[Rb18Fe18As36H36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
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 [R-3c]
_cell_length_a [8.4250]
_cell_length_b [8.4250]
_cell_length_c [54.7490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [RbFeAs2(HO4)2]
_chemical_formula_sum '[Rb18 Fe18 As36 H36 O144]'
_cell_volume [3365.4771]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 12 0.0000 0.0000 0.1675 1.0
Rb Rb1 6 0.0000 0.0000 0.2500 1.0
Fe Fe2 12 0.0000 0.0000 0.0869 1.0
Fe Fe3 6 0.0000 0.0000 0.0000 1.0
As As4 36 0.0334 0.4211 0.7130 1.0
H H5 36 0.0087 0.4823 0.5446 1.0
O O6 36 0.0571 0.4794 0.4601 1.0
O O7 36 0.0721 0.2136 0.6093 1.0
O O8 36 0.0829 0.2242 0.4335 1.0
O O9 36 0.0882 0.8594 0.5197 1.0
]
|
[0.766,0.414,0.76,0.756,0.389,0.49,0.804,0.951,0.953,0.643,0.988,0.59,0.361,0.91,0.609,0.953,0.555,0.997,0.725,0.798,1.0,0.414,0.344,0.284,0.202,0.195,0.188,0.185,0.178,0.155,0.144,0.131,0.108,0.108,0.098,0.096,0.096,0.085,0.067,0.067]
|
COD
|
7209322
|
C5H4CdN10
|
data_[Cd2H8C10N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.6149]
_cell_length_b [11.4499]
_cell_length_c [12.1649]
_cell_angle_alpha [70.7890]
_cell_angle_beta [82.3850]
_cell_angle_gamma [86.6740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH4(CN2)5]
_chemical_formula_sum '[Cd2 H8 C10 N20]'
_cell_volume [471.2203]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.3134 0.4990 0.3686 1.0
H H1 2 0.1363 0.5148 0.1002 1.0
H H2 2 0.2769 0.9854 0.6120 1.0
H H3 2 0.3234 0.0241 0.7850 1.0
H H4 2 0.4682 0.1309 0.0580 1.0
C C5 2 0.2206 0.4338 0.1308 1.0
C C6 2 0.3601 0.9217 0.6745 1.0
C C7 2 0.3876 0.9465 0.7785 1.0
C C8 2 0.4301 0.2728 0.2500 1.0
C C9 2 0.4857 0.1429 0.1300 1.0
N N10 2 0.0958 0.1914 0.8774 1.0
N N11 2 0.1345 0.2844 0.8022 1.0
N N12 2 0.1645 0.8210 0.4146 1.0
N N13 2 0.1703 0.3794 0.7244 1.0
N N14 2 0.1952 0.7181 0.4623 1.0
N N15 2 0.2259 0.6066 0.5131 1.0
N N16 2 0.2529 0.3573 0.0699 1.0
N N17 2 0.3224 0.3886 0.2403 1.0
N N18 2 0.3908 0.2532 0.1472 1.0
N N19 2 0.4453 0.8144 0.6584 1.0
]
|
[0.32,0.368,0.265,0.358,0.537,0.554,0.372,0.564,0.339,0.419,0.091,0.417,0.543,0.311,0.308,0.517,0.371,0.444,0.448,0.562,1.0,0.557,0.368,0.356,0.322,0.286,0.272,0.261,0.259,0.258,0.257,0.243,0.243,0.241,0.24,0.231,0.227,0.226,0.22,0.219]
|
COD
|
2022445
|
C5H8I4N2S
|
data_[H32C20S4I16N8]
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
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 [22.3783]
_cell_length_b [4.3294]
_cell_length_c [14.6754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C5S(I2N)2]
_chemical_formula_sum '[H32 C20 S4 I16 N8]'
_cell_volume [1357.9287]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0248 0.4739 0.6735 0.5
H H1 8 0.0290 0.4420 0.5920 0.5
H H2 8 0.0607 0.4894 0.7784 0.5
H H3 8 0.0717 0.1995 0.7214 0.5
H H4 8 0.0840 0.0340 0.2520 0.5
H H5 8 0.0882 0.4584 0.6486 0.5
H H6 8 0.0885 0.4786 0.7554 0.5
H H7 8 0.1201 0.4718 0.7427 0.5
C C8 8 0.0394 0.1266 0.1253 0.5
C C9 8 0.0669 0.3970 0.6936 0.5
C C10 8 0.0765 0.4190 0.7279 0.5
C C11 8 0.2268 0.1803 0.4676 1.0
S S12 4 0.0000 0.0000 0.0000 1.0
I I13 8 0.1350 0.1230 0.4778 1.0
I I14 8 0.2391 0.0178 0.8436 1.0
N N15 8 0.0420 0.4330 0.1392 0.5
N N16 8 0.0657 0.0580 0.6987 0.5
]
|
[0.322,0.428,0.631,0.688,0.946,0.574,0.794,0.76,0.779,0.184,0.483,0.856,0.645,0.473,0.325,0.798,0.379,0.716,0.624,0.552,1.0,0.833,0.678,0.593,0.532,0.476,0.453,0.417,0.374,0.373,0.332,0.317,0.313,0.309,0.296,0.267,0.253,0.233,0.23,0.222]
|
COD
|
2010745
|
AsO5RbTi
|
data_[Rb8Ti8As8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.2600]
_cell_length_b [6.6770]
_cell_length_c [10.7660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [RbTiAsO5]
_chemical_formula_sum '[Rb8 Ti8 As8 O40]'
_cell_volume [953.1896]
_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 0.1092 0.6936 0.9025 1.0
Rb Rb1 4 0.1171 0.2824 0.1499 1.0
Ti Ti2 4 0.1260 0.0053 0.4782 1.0
Ti Ti3 4 0.2487 0.2699 0.7288 1.0
As As4 4 0.0003 0.8284 0.2213 1.0
As As5 4 0.1797 0.5050 0.4667 1.0
O O6 4 0.0106 0.0390 0.5885 1.0
O O7 4 0.0122 0.9890 0.3374 1.0
O O8 4 0.1000 0.3235 0.7407 1.0
O O9 4 0.1052 0.6877 0.1990 1.0
O O10 4 0.1070 0.7036 0.4984 1.0
O O11 4 0.1102 0.3031 0.4311 1.0
O O12 4 0.2176 0.0566 0.5878 1.0
O O13 4 0.2187 0.9524 0.3382 1.0
O O14 4 0.2412 0.0448 0.8449 1.0
O O15 4 0.2429 0.9590 0.0869 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2242383
|
C16H10Br2O2
|
data_[H20C32Br4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.4391]
_cell_length_b [3.9937]
_cell_length_c [12.7244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8BrO]
_chemical_formula_sum '[H20 C32 Br4 O4]'
_cell_volume [726.9222]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0971 0.6573 0.4553 1.0
H H1 4 0.2175 0.0764 0.8782 1.0
H H2 4 0.2585 0.6461 0.7375 1.0
H H3 4 0.3772 0.0995 0.1605 1.0
H H4 4 0.4716 0.0819 0.5954 1.0
C C5 4 0.1538 0.6073 0.4962 1.0
C C6 4 0.1673 0.6726 0.6034 1.0
C C7 4 0.2258 0.0334 0.9507 1.0
C C8 4 0.2503 0.5990 0.6653 1.0
C C9 4 0.3106 0.1124 0.0110 1.0
C C10 4 0.3212 0.0457 0.1188 1.0
C C11 4 0.3859 0.2399 0.4570 1.0
C C12 4 0.4672 0.0760 0.5218 1.0
Br Br13 4 0.0691 0.6366 0.1684 1.0
O O14 4 0.3816 0.2478 0.3613 1.0
]
|
[0.511,0.518,0.525,0.284,0.167,0.419,0.847,0.847,0.373,0.801,0.583,0.3,0.34,0.34,0.306,0.796,0.491,0.796,0.39,0.594,1.0,0.996,0.988,0.962,0.673,0.579,0.514,0.513,0.491,0.477,0.422,0.382,0.341,0.272,0.244,0.236,0.229,0.218,0.206,0.202]
|
COD
|
2229041
|
C7H6BFO2
|
data_[B2H12C14O4F2]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8799]
_cell_length_b [6.3077]
_cell_length_c [14.0735]
_cell_angle_alpha [98.0680]
_cell_angle_beta [91.5640]
_cell_angle_gamma [100.4730]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BH6C7O2F]
_chemical_formula_sum '[B2 H12 C14 O4 F2]'
_cell_volume [334.8405]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.2217 0.9596 0.3699 1.0
H H1 2 0.0610 0.2120 0.5545 1.0
H H2 2 0.1624 0.5207 0.7660 1.0
H H3 2 0.3064 0.6096 0.5701 1.0
H H4 2 0.3121 0.1083 0.9388 1.0
H H5 2 0.3438 0.4474 0.3836 1.0
H H6 2 0.3709 0.7246 0.1790 1.0
C C7 2 0.2168 0.8036 0.8613 1.0
C C8 2 0.2566 0.6725 0.7765 1.0
C C9 2 0.3485 0.0251 0.8795 1.0
C C10 2 0.4175 0.0017 0.2777 1.0
C C11 2 0.4422 0.7757 0.7075 1.0
C C12 2 0.4654 0.8763 0.1903 1.0
C C13 2 0.4752 0.3289 0.3897 1.0
O O14 2 0.0364 0.7739 0.3936 1.0
O O15 2 0.2636 0.1562 0.4318 1.0
F F16 2 0.0385 0.7086 0.9306 1.0
]
|
[0.285,0.607,0.608,0.498,0.16,0.587,0.318,0.279,0.593,0.431,0.323,0.511,0.284,0.456,0.636,0.463,0.693,0.185,0.415,0.492,1.0,0.872,0.692,0.579,0.566,0.53,0.48,0.472,0.432,0.41,0.408,0.385,0.364,0.36,0.357,0.328,0.323,0.307,0.303,0.299]
|
COD
|
2010914
|
C5H7NO2
|
data_[H28C20N4O8]
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 [9.1010]
_cell_length_b [6.0730]
_cell_length_c [11.6854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C5NO2]
_chemical_formula_sum '[H28 C20 N4 O8]'
_cell_volume [547.0950]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0750 0.6540 0.9350 1.0
H H1 4 0.1370 0.1180 0.2720 1.0
H H2 4 0.2100 0.5390 0.4120 1.0
H H3 4 0.2640 0.5770 0.0630 1.0
H H4 4 0.2790 0.2260 0.7660 1.0
H H5 4 0.3710 0.0760 0.3740 1.0
H H6 4 0.3910 0.6570 0.4970 1.0
C C7 4 0.1615 0.6921 0.6263 1.0
C C8 4 0.1928 0.7122 0.0230 1.0
C C9 4 0.2615 0.1313 0.2794 1.0
C C10 4 0.2858 0.6087 0.4958 1.0
C C11 4 0.3333 0.0578 0.1041 1.0
N N12 4 0.2469 0.0054 0.1681 1.0
O O13 4 0.0780 0.7308 0.1696 1.0
O O14 4 0.4264 0.2163 0.1319 1.0
]
|
[0.385,0.385,0.19,0.258,0.385,0.17,0.352,0.226,0.197,0.546,0.722,0.419,0.272,0.418,0.582,0.883,0.417,0.479,0.548,0.508,1.0,0.977,0.963,0.886,0.759,0.652,0.547,0.527,0.523,0.505,0.499,0.478,0.471,0.463,0.459,0.439,0.43,0.424,0.42,0.418]
|
COD
|
2210911
|
C6H7NO2
|
data_[H14C12N2O4]
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 [6.3197]
_cell_length_b [6.9904]
_cell_length_c [7.5711]
_cell_angle_alpha [84.7640]
_cell_angle_beta [69.5460]
_cell_angle_gamma [67.0360]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C6NO2]
_chemical_formula_sum '[H14 C12 N2 O4]'
_cell_volume [288.1531]
_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 0.0184 0.2754 0.6520 1.0
H H1 2 0.0647 0.2930 0.3343 1.0
H H2 2 0.2190 0.7160 0.8820 1.0
H H3 2 0.2438 0.9487 0.0370 1.0
H H4 2 0.3460 0.4040 0.0440 1.0
H H5 2 0.3916 0.1869 0.7521 1.0
H H6 2 0.4520 0.2156 0.4320 1.0
C C7 2 0.0744 0.7277 0.5793 1.0
C C8 2 0.0997 0.7395 0.3900 1.0
C C9 2 0.2997 0.7732 0.2622 1.0
C C10 2 0.3289 0.7981 0.0551 1.0
C C11 2 0.4304 0.7740 0.5224 1.0
C C12 2 0.4687 0.7904 0.3309 1.0
N N13 2 0.2366 0.7443 0.6462 1.0
O O14 2 0.2092 0.6862 0.0103 1.0
O O15 2 0.4251 0.2652 0.0618 1.0
]
|
[0.423,0.447,0.637,0.571,0.41,0.279,0.401,0.865,0.514,0.887,0.435,0.853,0.951,0.516,0.624,0.952,0.651,0.83,0.555,0.186,1.0,0.933,0.816,0.786,0.771,0.723,0.64,0.601,0.593,0.584,0.582,0.568,0.543,0.514,0.506,0.503,0.493,0.486,0.479,0.468]
|
COD
|
2229411
|
C6H6N4NiS2
|
data_[Ni4H24C24S8N16]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.0666]
_cell_length_b [9.1215]
_cell_length_c [12.0696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NiH6C6(SN2)2]
_chemical_formula_sum '[Ni4 H24 C24 S8 N16]'
_cell_volume [998.1679]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1017 0.3332 0.8710 1.0
H H1 4 0.0575 0.8744 0.0589 1.0
H H2 4 0.0743 0.8785 0.1881 1.0
H H3 4 0.0866 0.1277 0.3528 1.0
H H4 4 0.1351 0.0080 0.1161 1.0
H H5 4 0.1993 0.1785 0.4435 1.0
H H6 4 0.2407 0.1902 0.3177 1.0
C C7 4 0.0391 0.1504 0.6484 1.0
C C8 4 0.0579 0.9367 0.1230 1.0
C C9 4 0.0830 0.5107 0.3680 1.0
C C10 4 0.1891 0.1331 0.3722 1.0
C C11 4 0.2172 0.6972 0.6019 1.0
C C12 4 0.2491 0.0139 0.8758 1.0
S S13 4 0.1046 0.3175 0.6614 1.0
S S14 4 0.1113 0.3525 0.0801 1.0
N N15 4 0.0070 0.5335 0.8627 1.0
N N16 4 0.0983 0.7362 0.6169 1.0
N N17 4 0.1935 0.5674 0.3620 1.0
N N18 4 0.2036 0.1293 0.8782 1.0
]
|
[0.602,0.468,0.428,0.428,0.256,0.256,0.441,0.242,0.135,0.136,0.582,0.582,0.346,0.702,0.702,0.453,0.895,0.344,0.682,0.412,1.0,0.797,0.701,0.698,0.687,0.682,0.631,0.624,0.622,0.559,0.536,0.532,0.528,0.526,0.526,0.516,0.512,0.504,0.502,0.495]
|
COD
|
2022702
|
C4H6N2O
|
data_[H24C16N8O4]
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 [7.3685]
_cell_length_b [8.0074]
_cell_length_c [8.4446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C4N2O]
_chemical_formula_sum '[H24 C16 N8 O4]'
_cell_volume [447.5604]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0450 0.1720 0.4220 1.0
H H1 4 0.0620 0.6770 0.9600 1.0
H H2 4 0.2498 0.0435 0.9319 1.0
H H3 4 0.4087 0.1815 0.0555 1.0
H H4 4 0.4090 0.6484 0.6412 1.0
H H5 4 0.4467 0.0069 0.7281 1.0
C C6 4 0.1516 0.1645 0.0992 1.0
C C7 4 0.2828 0.5359 0.7933 1.0
C C8 4 0.3112 0.0943 0.0509 1.0
C C9 4 0.4116 0.5373 0.6936 1.0
N N10 4 0.0335 0.2116 0.5122 1.0
N N11 4 0.1389 0.0886 0.2344 1.0
O O12 4 0.3024 0.6337 0.9122 1.0
]
|
[0.411,0.344,0.268,0.193,0.361,0.324,0.623,0.289,0.397,0.289,0.622,0.591,0.589,0.794,0.581,0.625,0.39,0.481,0.299,0.965,1.0,0.955,0.807,0.58,0.493,0.352,0.321,0.316,0.308,0.29,0.289,0.258,0.215,0.167,0.162,0.16,0.142,0.139,0.133,0.123]
|
COD
|
2200844
|
C7H9N
|
data_[H36C28N4]
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 [C2/c]
_cell_length_a [13.5968]
_cell_length_b [6.2851]
_cell_length_c [9.7236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.6752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C7N]
_chemical_formula_sum '[H36 C28 N4]'
_cell_volume [639.5659]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1390 0.1930 0.0100 1.0
H H1 8 0.1596 0.4277 0.6641 1.0
H H2 8 0.1720 0.2395 0.5650 1.0
H H3 8 0.2340 0.0599 0.3589 1.0
H H4 4 0.0000 0.2370 0.2500 1.0
C C5 8 0.0808 0.2733 0.9005 1.0
C C6 8 0.0856 0.4940 0.9093 1.0
C C7 8 0.1789 0.3935 0.5852 1.0
C C8 4 0.0000 0.3958 0.2500 1.0
N N9 4 0.0000 0.1620 0.7500 1.0
]
|
[0.795,0.727,0.315,0.273,0.188,0.264,0.973,0.86,0.411,0.417,0.689,0.779,0.525,0.661,0.525,0.415,0.533,0.187,0.259,0.501,1.0,0.913,0.878,0.875,0.632,0.624,0.586,0.411,0.297,0.296,0.266,0.251,0.247,0.242,0.208,0.203,0.199,0.199,0.198,0.197]
|
COD
|
2202157
|
C5H6Br2N2
|
data_[H48C40Br16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.9230]
_cell_length_b [11.6160]
_cell_length_c [19.4130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [H6C5(BrN)2]
_chemical_formula_sum '[H48 C40 Br16 N16]'
_cell_volume [1561.1462]
_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 0.0000 0.0081 0.3058 1.0
H H1 8 0.0000 0.0317 0.4289 1.0
H H2 8 0.0000 0.0963 0.2522 1.0
H H3 8 0.0000 0.1439 0.9989 1.0
H H4 8 0.0000 0.1572 0.5185 1.0
H H5 8 0.0000 0.2063 0.8034 1.0
C C6 8 0.0000 0.1105 0.4206 1.0
C C7 8 0.0000 0.1523 0.3526 1.0
C C8 8 0.0000 0.1589 0.8973 1.0
C C9 8 0.0000 0.1852 0.4736 1.0
C C10 8 0.0000 0.1956 0.9623 1.0
Br Br11 8 0.0000 0.0022 0.8739 1.0
Br Br12 8 0.0000 0.2067 0.6722 1.0
N N13 8 0.0000 0.0845 0.2980 1.0
N N14 8 0.0000 0.2335 0.8446 1.0
]
|
[0.334,0.203,0.637,0.693,0.538,0.693,0.729,0.696,0.306,0.393,0.953,0.729,0.617,0.736,0.458,0.904,0.385,0.353,0.458,0.949,1.0,0.317,0.277,0.273,0.235,0.232,0.208,0.204,0.204,0.204,0.202,0.189,0.186,0.181,0.173,0.17,0.159,0.153,0.146,0.144]
|
COD
|
2010798
|
C7H7NO6
|
data_[H28C28N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8832]
_cell_length_b [9.0568]
_cell_length_c [13.4371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7NO6]
_chemical_formula_sum '[H28 C28 N4 O24]'
_cell_volume [769.2109]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1970 0.5820 0.8440 1.0
H H1 4 0.2040 0.7184 0.5990 1.0
H H2 4 0.2310 0.0950 0.2110 1.0
H H3 4 0.2398 0.6828 0.4038 1.0
H H4 4 0.2520 0.1520 0.1080 1.0
H H5 4 0.2915 0.1390 0.7095 1.0
H H6 4 0.3330 0.2010 0.4520 1.0
C C7 4 0.2177 0.7401 0.7558 1.0
C C8 4 0.2217 0.7110 0.1575 1.0
C C9 4 0.2439 0.6556 0.3369 1.0
C C10 4 0.2562 0.5636 0.1452 1.0
C C11 4 0.2635 0.5047 0.0410 1.0
C C12 4 0.2744 0.5104 0.3197 1.0
C C13 4 0.2899 0.1000 0.9067 1.0
N N14 4 0.2845 0.0349 0.7258 1.0
O O15 4 0.1719 0.5803 0.9582 1.0
O O16 4 0.1854 0.5979 0.7690 1.0
O O17 4 0.2500 0.1762 0.1724 1.0
O O18 4 0.2598 0.0562 0.9853 1.0
O O19 4 0.3342 0.2339 0.8892 1.0
O O20 4 0.3616 0.1152 0.5488 1.0
]
|
[0.313,0.463,0.465,0.642,0.332,0.661,0.391,0.365,0.415,0.973,0.478,0.502,0.18,0.286,0.648,0.262,0.694,0.486,0.45,0.879,1.0,0.417,0.401,0.367,0.335,0.263,0.256,0.254,0.238,0.236,0.235,0.235,0.234,0.233,0.231,0.211,0.21,0.209,0.209,0.206]
|
COD
|
2018832
|
C11H16Ag4I4N4
|
data_[Ag8H32C22I8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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/c]
_cell_length_a [12.8090]
_cell_length_b [4.5410]
_cell_length_c [21.2892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ag4H16C11(IN)4]
_chemical_formula_sum '[Ag8 H32 C22 I8 N8]'
_cell_volume [1083.1637]
_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
[
Ag Ag0 4 0.1458 0.4548 0.2929 1.0
Ag Ag1 4 0.1537 0.0145 0.8995 1.0
H H2 4 0.1227 0.1834 0.5412 1.0
H H3 4 0.2263 0.0153 0.1611 1.0
H H4 4 0.3641 0.4682 0.7051 1.0
H H5 4 0.3801 0.3814 0.5374 1.0
H H6 4 0.3907 0.3456 0.9957 1.0
H H7 4 0.4534 0.4433 0.6746 1.0
H H8 4 0.4580 0.0999 0.2673 1.0
H H9 4 0.4830 0.3893 0.0772 1.0
C C10 4 0.1858 0.0500 0.5580 1.0
C C11 4 0.2424 0.0570 0.1239 1.0
C C12 4 0.3223 0.2390 0.0614 1.0
C C13 4 0.4012 0.4140 0.0411 1.0
C C14 4 0.4104 0.4190 0.1886 1.0
C C15 2 0.5000 0.2250 0.2500 1.0
I I16 4 0.0061 0.4767 0.1414 1.0
I I17 4 0.2992 0.0462 0.8344 1.0
N N18 4 0.2343 0.0640 0.0181 1.0
N N19 4 0.3307 0.2460 0.1270 1.0
]
|
[0.565,0.796,0.954,0.552,0.155,0.464,0.287,0.223,0.642,0.212,0.452,0.702,0.993,0.682,0.808,0.869,0.828,0.589,0.553,0.78,1.0,0.997,0.98,0.924,0.907,0.696,0.58,0.542,0.539,0.511,0.486,0.482,0.469,0.451,0.447,0.445,0.379,0.345,0.302,0.294]
|
COD
|
2215831
|
C6H5FN2O4
|
data_[H10C12N4O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.8090]
_cell_length_b [4.8400]
_cell_length_c [11.9460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H5C6N2O4F]
_chemical_formula_sum '[H10 C12 N4 O8 F2]'
_cell_volume [393.3922]
_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 0.2393 0.2841 0.1908 1.0
H H1 2 0.3254 0.3686 0.9508 1.0
H H2 2 0.5543 0.1913 0.1259 1.0
H H3 2 0.6498 0.3303 0.4488 1.0
H H4 2 0.6973 0.0056 0.6945 1.0
C C5 2 0.1195 0.1137 0.3207 1.0
C C6 2 0.1388 0.0870 0.9099 1.0
C C7 2 0.2555 0.1477 0.2452 1.0
C C8 2 0.4518 0.2258 0.8224 1.0
C C9 2 0.5375 0.2102 0.5711 1.0
C C10 2 0.5662 0.0101 0.1602 1.0
N N11 2 0.3075 0.2427 0.9007 1.0
N N12 2 0.4205 0.0178 0.7466 1.0
O O13 2 0.0272 0.1213 0.9853 1.0
O O14 2 0.3896 0.3555 0.5663 1.0
O O15 2 0.5896 0.3756 0.8203 1.0
O O16 2 0.6827 0.2288 0.5011 1.0
F F17 2 0.9627 0.2785 0.3215 1.0
]
|
[0.359,0.266,0.304,0.263,0.144,0.293,0.204,0.668,0.55,0.165,0.55,0.412,0.332,0.538,0.659,0.627,0.37,0.369,0.291,0.512,1.0,0.767,0.602,0.434,0.423,0.374,0.373,0.286,0.281,0.266,0.229,0.217,0.214,0.204,0.193,0.172,0.165,0.16,0.155,0.134]
|
COD
|
1560831
|
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 [8.7240]
_cell_length_b [8.8940]
_cell_length_c [12.9250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1002.8214]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2775 0.6906 0.4986 1.0
P P1 4 0.0073 0.5030 0.6721 1.0
P P2 4 0.2256 0.0513 0.6642 1.0
P P3 4 0.2465 0.0467 0.3345 1.0
P P4 4 0.3146 0.2448 1.0000 1.0
P P5 4 0.4911 0.0059 0.7976 1.0
O O6 4 0.0781 0.6242 0.6123 1.0
O O7 4 0.0834 0.6157 0.3779 1.0
O O8 4 0.0887 0.0828 0.7371 1.0
O O9 4 0.1368 0.0797 0.2415 1.0
O O10 4 0.2054 0.1864 0.5883 1.0
O O11 4 0.2210 0.5937 0.8901 1.0
O O12 4 0.2229 0.1920 0.4000 1.0
O O13 4 0.2332 0.5963 0.1157 1.0
O O14 4 0.2906 0.0812 0.0008 1.0
O O15 4 0.3701 0.0993 0.7288 1.0
O O16 4 0.4107 0.0710 0.2922 1.0
O O17 4 0.4119 0.6167 0.3501 1.0
O O18 4 0.4145 0.6188 0.6479 1.0
O O19 4 0.4690 0.1863 0.5058 1.0
]
|
[0.27,0.275,0.341,0.272,0.344,0.572,0.672,0.466,0.569,0.524,0.523,0.667,0.46,0.226,0.476,0.666,0.472,0.914,0.633,0.674,1.0,0.748,0.692,0.648,0.578,0.554,0.539,0.524,0.517,0.492,0.484,0.46,0.453,0.418,0.414,0.388,0.365,0.36,0.359,0.357]
|
COD
|
2243250
|
H2O4S2Sr
|
data_[Sr2H4S4O8]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6858]
_cell_length_b [5.9178]
_cell_length_c [9.0167]
_cell_angle_alpha [84.8890]
_cell_angle_beta [87.2840]
_cell_angle_gamma [80.7850]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrH2(SO2)2]
_chemical_formula_sum '[Sr2 H4 S4 O8]'
_cell_volume [245.6821]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0149 0.7322 0.1681 1.0
H H1 2 0.0240 0.8270 0.4910 1.0
H H2 2 0.2230 0.2260 0.5130 1.0
S S3 2 0.4450 0.5860 0.6874 1.0
S S4 2 0.4704 0.2079 0.1610 1.0
O O5 2 0.0933 0.2002 0.5603 1.0
O O6 2 0.2582 0.3477 0.0604 1.0
O O7 2 0.2615 0.8735 0.9243 1.0
O O8 2 0.3580 0.0090 0.2366 1.0
]
|
[0.316,0.647,0.283,0.559,0.502,0.46,0.35,0.796,0.447,0.311,0.825,0.403,0.639,0.75,0.341,0.73,0.494,0.332,0.546,0.603,1.0,0.572,0.516,0.505,0.485,0.456,0.446,0.446,0.438,0.4,0.394,0.389,0.387,0.385,0.373,0.373,0.366,0.361,0.357,0.356]
|
COD
|
2225224
|
C8H12N4O2
|
data_[H48C32N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.9833]
_cell_length_b [8.0602]
_cell_length_c [8.4737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H6C4N2O]
_chemical_formula_sum '[H48 C32 N16 O8]'
_cell_volume [1023.3551]
_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 0.0491 0.0015 0.1370 1.0
H H1 8 0.0510 0.5019 0.6577 1.0
H H2 8 0.1353 0.1490 0.9570 1.0
H H3 8 0.1493 0.1470 0.4470 1.0
H H4 8 0.2155 0.6093 0.2576 1.0
H H5 8 0.2285 0.0160 0.6258 1.0
C C6 8 0.0287 0.1018 0.1775 1.0
C C7 8 0.0315 0.6024 0.6993 1.0
C C8 4 0.0590 0.2500 0.1133 1.0
C C9 4 0.0635 0.7500 0.6359 1.0
C C10 4 0.1291 0.7500 0.5039 1.0
C C11 4 0.2233 0.2500 0.6031 1.0
N N12 8 0.2497 0.6083 0.1647 1.0
N N13 4 0.1188 0.2500 0.9880 1.0
N N14 4 0.1702 0.2500 0.4774 1.0
O O15 8 0.1562 0.6129 0.4516 1.0
]
|
[0.65,0.518,0.28,0.395,0.376,0.268,0.233,0.291,0.279,0.735,0.438,0.432,0.179,0.557,0.572,0.974,0.406,0.622,0.792,0.834,1.0,0.843,0.674,0.587,0.524,0.315,0.26,0.243,0.216,0.213,0.197,0.186,0.169,0.158,0.157,0.13,0.122,0.106,0.103,0.101]
|
COD
|
2020121
|
Bi2CeLi3
|
data_[Li3Ce1Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.6790]
_cell_length_b [4.6790]
_cell_length_c [7.4776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li3CeBi2]
_chemical_formula_sum '[Li3 Ce1 Bi2]'
_cell_volume [141.7748]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.6470 1.0
Li Li1 1 0.0000 0.0000 0.5000 1.0
Ce Ce2 1 0.0000 0.0000 0.0000 1.0
Bi Bi3 2 0.3333 0.6667 0.2533 1.0
]
|
[0.427,0.277,0.541,0.516,0.473,0.707,0.773,0.74,0.652,0.686,0.915,0.362,0.885,0.362,0.994,0.994,0.804,0.975,0.569,0.569,1.0,0.969,0.809,0.687,0.682,0.622,0.592,0.548,0.519,0.515,0.501,0.458,0.454,0.422,0.422,0.42,0.419,0.355,0.32,0.299]
|
COD
|
2211538
|
C12H14Br4Cu2N2O4
|
data_[Cu4H28C24Br8N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1020]
_cell_length_b [10.0540]
_cell_length_c [7.7670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH7C6Br2NO2]
_chemical_formula_sum '[Cu4 H28 C24 Br8 N4 O8]'
_cell_volume [944.9049]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4218 0.0775 0.3605 1.0
H H1 4 0.0133 0.1967 0.7371 1.0
H H2 4 0.0496 0.6415 0.9259 1.0
H H3 4 0.0674 0.2064 0.5555 1.0
H H4 4 0.1531 0.0512 0.9215 1.0
H H5 4 0.1777 0.6863 0.7197 1.0
H H6 4 0.3115 0.1111 0.7815 1.0
H H7 4 0.3309 0.7476 0.0765 1.0
C C8 4 0.0010 0.7100 0.8837 1.0
C C9 4 0.1451 0.6368 0.3307 1.0
C C10 4 0.1884 0.5098 0.3511 1.0
C C11 4 0.2025 0.7265 0.2301 1.0
C C12 4 0.2825 0.0260 0.7679 1.0
C C13 4 0.2945 0.6877 0.1470 1.0
Br Br14 4 0.2293 0.0899 0.3305 1.0
Br Br15 4 0.4664 0.1820 0.1021 1.0
N N16 4 0.3333 0.5637 0.1655 1.0
O O17 4 0.0513 0.6635 0.4099 1.0
O O18 4 0.4236 0.5264 0.0789 1.0
]
|
[0.212,0.339,0.35,0.328,0.305,0.797,0.339,0.525,0.677,0.361,0.317,0.322,0.321,0.248,0.519,0.205,0.845,0.403,0.85,0.725,1.0,0.62,0.6,0.584,0.546,0.512,0.505,0.43,0.418,0.417,0.346,0.334,0.313,0.308,0.29,0.28,0.28,0.278,0.274,0.264]
|
COD
|
2104039
|
NaO6Si2Ti
|
data_[Na2Ti2Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2989]
_cell_length_b [6.5440]
_cell_length_c [6.5960]
_cell_angle_alpha [84.7400]
_cell_angle_beta [77.7000]
_cell_angle_gamma [77.7400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaTi(SiO3)2]
_chemical_formula_sum '[Na2 Ti2 Si4 O12]'
_cell_volume [218.1177]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2429 0.1965 0.3007 1.0
Ti Ti1 2 0.2575 0.5980 0.9040 1.0
Si Si2 2 0.2404 0.1220 0.7956 1.0
Si Si3 2 0.2578 0.7003 0.3848 1.0
O O4 2 0.0147 0.1390 0.6579 1.0
O O5 2 0.1477 0.3062 0.9608 1.0
O O6 2 0.1937 0.6066 0.6164 1.0
O O7 2 0.3017 0.8875 0.8924 1.0
O O8 2 0.3540 0.5357 0.2002 1.0
O O9 2 0.4826 0.8455 0.3594 1.0
]
|
[0.739,0.734,0.625,0.624,0.629,0.826,0.825,0.852,0.857,0.926,0.831,0.785,0.398,0.74,0.735,0.699,0.401,0.682,0.682,0.338,1.0,0.971,0.68,0.674,0.646,0.638,0.635,0.609,0.6,0.568,0.561,0.548,0.548,0.547,0.542,0.535,0.523,0.522,0.497,0.482]
|
COD
|
2232594
|
C7H8N4S2
|
data_[H32C28S8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8598]
_cell_length_b [8.9291]
_cell_length_c [14.9927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7(SN2)2]
_chemical_formula_sum '[H32 C28 S8 N16]'
_cell_volume [953.5527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0890 0.5760 0.9470 1.0
H H1 4 0.1095 0.2236 0.4161 1.0
H H2 4 0.1743 0.6477 0.6739 1.0
H H3 4 0.2256 0.6766 0.8642 1.0
H H4 4 0.2481 0.0521 0.7658 1.0
H H5 4 0.4182 0.6273 0.9476 1.0
H H6 4 0.4580 0.6450 0.4890 1.0
H H7 4 0.4586 0.0694 0.1745 1.0
C C8 4 0.0585 0.6013 0.6408 1.0
C C9 4 0.1036 0.1727 0.9103 1.0
C C10 4 0.2156 0.5568 0.4343 1.0
C C11 4 0.2733 0.5751 0.0804 1.0
C C12 4 0.2909 0.0032 0.7244 1.0
C C13 4 0.3015 0.6787 0.9347 1.0
C C14 4 0.4571 0.5651 0.2596 1.0
S S15 4 0.0210 0.0890 0.1362 1.0
S S16 4 0.4909 0.6447 0.1627 1.0
N N17 4 0.1844 0.5016 0.1235 1.0
N N18 4 0.2038 0.5976 0.9824 1.0
N N19 4 0.2615 0.0843 0.9539 1.0
N N20 4 0.3428 0.6689 0.4651 1.0
]
|
[0.366,0.306,0.253,0.57,0.388,0.41,0.402,0.233,0.188,0.357,0.526,0.368,0.488,0.571,0.35,0.269,0.518,0.177,0.629,0.293,1.0,0.744,0.695,0.678,0.653,0.613,0.548,0.49,0.473,0.402,0.397,0.392,0.347,0.344,0.337,0.331,0.316,0.309,0.308,0.306]
|
COD
|
2202530
|
C6H2N2S2
|
data_[H4C12S4N4]
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 [P-1]
_cell_length_a [5.6400]
_cell_length_b [8.2420]
_cell_length_c [8.8190]
_cell_angle_alpha [108.3200]
_cell_angle_beta [104.3250]
_cell_angle_gamma [107.9190]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HC3SN]
_chemical_formula_sum '[H4 C12 S4 N4]'
_cell_volume [342.3673]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1800 0.9010 0.1690 1.0
H H1 2 0.4270 0.1140 0.6490 1.0
C C2 2 0.0029 0.5023 0.7524 1.0
C C3 2 0.0436 0.7611 0.6700 1.0
C C4 2 0.1595 0.6700 0.7611 1.0
C C5 2 0.1795 0.8042 0.2116 1.0
C C6 2 0.3932 0.8002 0.3090 1.0
C C7 2 0.4417 0.7609 0.8628 1.0
S S8 2 0.1289 0.3810 0.8531 1.0
S S9 2 0.3428 0.6090 0.3612 1.0
N N10 2 0.0510 0.1719 0.4079 1.0
N N11 2 0.3341 0.1710 0.0567 1.0
]
|
[0.363,0.541,0.252,0.761,0.367,0.233,0.313,0.386,0.446,0.609,0.278,0.847,0.332,0.817,0.198,0.457,0.584,0.755,0.191,0.7,1.0,0.272,0.235,0.192,0.184,0.174,0.164,0.158,0.146,0.131,0.124,0.118,0.118,0.115,0.108,0.102,0.098,0.097,0.095,0.094]
|
COD
|
2021713
|
C4H8BaO8
|
data_[Ba2H16C8O16]
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 [P-1]
_cell_length_a [6.8216]
_cell_length_b [8.1815]
_cell_length_c [8.8083]
_cell_angle_alpha [95.1460]
_cell_angle_beta [106.6520]
_cell_angle_gamma [108.3170]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaH8(CO2)4]
_chemical_formula_sum '[Ba2 H16 C8 O16]'
_cell_volume [438.3004]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1355 0.2934 0.6349 1.0
H H1 2 0.0100 0.8220 0.8360 1.0
H H2 2 0.0760 0.8310 0.9980 1.0
H H3 2 0.2140 0.6480 0.9030 1.0
H H4 2 0.2390 0.1020 0.9380 1.0
H H5 2 0.2810 0.5380 0.9950 1.0
H H6 2 0.3510 0.6560 0.2650 1.0
H H7 2 0.3520 0.4940 0.2930 1.0
H H8 2 0.4020 0.2610 0.9960 1.0
C C9 2 0.3755 0.9970 0.3088 1.0
C C10 2 0.3793 0.7577 0.6071 1.0
C C11 2 0.3832 0.1778 0.3457 1.0
C C12 2 0.3837 0.9366 0.6404 1.0
O O13 2 0.1200 0.8422 0.9193 1.0
O O14 2 0.2253 0.6135 0.5476 1.0
O O15 2 0.2270 0.8479 0.2645 1.0
O O16 2 0.2349 0.9991 0.6159 1.0
O O17 2 0.2440 0.2488 0.3483 1.0
O O18 2 0.2632 0.5636 0.9029 1.0
O O19 2 0.2694 0.2102 0.9467 1.0
O O20 2 0.3991 0.5764 0.2485 1.0
]
|
[0.445,0.362,0.474,0.428,0.36,0.48,0.441,0.455,0.439,0.368,0.434,0.482,0.506,0.383,0.268,0.707,0.303,0.514,0.486,0.501,1.0,0.97,0.941,0.894,0.878,0.863,0.856,0.741,0.717,0.714,0.671,0.671,0.66,0.608,0.594,0.583,0.581,0.581,0.564,0.561]
|
COD
|
2013155
|
C5H6BrNO4S
|
data_[H24C20S4Br4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0733]
_cell_length_b [18.4650]
_cell_length_c [10.0290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5SBrNO4]
_chemical_formula_sum '[H24 C20 S4 Br4 N4 O16]'
_cell_volume [850.6441]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1377 0.6429 0.5692 1.0
H H1 4 0.1662 0.5392 0.7638 1.0
H H2 4 0.3321 0.7480 0.1134 1.0
H H3 4 0.3461 0.0016 0.1928 1.0
H H4 4 0.4685 0.2255 0.9620 1.0
H H5 4 0.4797 0.5107 0.8636 1.0
C C6 4 0.2965 0.1378 0.6475 1.0
C C7 4 0.3494 0.6401 0.6037 1.0
C C8 4 0.3576 0.5312 0.7695 1.0
C C9 4 0.4751 0.7161 0.6175 1.0
C C10 4 0.4828 0.6013 0.7512 1.0
S S11 4 0.2147 0.2200 0.7091 1.0
Br Br12 4 0.0736 0.1127 0.4508 1.0
N N13 4 0.4214 0.5969 0.4941 1.0
O O14 4 0.0546 0.7138 0.7763 1.0
O O15 4 0.2214 0.5842 0.3746 1.0
O O16 4 0.2377 0.2211 0.1208 1.0
O O17 4 0.3272 0.0784 0.9695 1.0
]
|
[0.454,0.384,0.285,0.68,0.24,0.515,0.27,0.696,0.415,0.465,0.793,0.478,0.325,0.238,0.221,0.742,0.602,0.409,0.898,0.441,1.0,0.844,0.749,0.729,0.682,0.606,0.544,0.536,0.522,0.502,0.496,0.486,0.473,0.45,0.416,0.414,0.402,0.378,0.355,0.352]
|
COD
|
2206300
|
C13H36Si4
|
data_[Si16H144C52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [12.6529]
_cell_length_b [12.6529]
_cell_length_c [12.6529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Si4H36C13]
_chemical_formula_sum '[Si16 H144 C52]'
_cell_volume [2025.6771]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 12 0.0026 0.4397 0.3630 1.0
Si Si1 4 0.0920 0.4080 0.5920 1.0
H H2 12 0.0028 0.7417 0.9302 1.0
H H3 12 0.0075 0.5995 0.2571 1.0
H H4 12 0.0078 0.3083 0.0500 1.0
H H5 12 0.0124 0.9067 0.7461 1.0
H H6 12 0.0553 0.6760 0.6895 1.0
H H7 12 0.0674 0.7648 0.1072 1.0
H H8 12 0.0698 0.2178 0.1128 1.0
H H9 12 0.0931 0.8007 0.2257 1.0
H H10 12 0.1089 0.3849 0.7825 1.0
H H11 12 0.1297 0.1627 0.8449 1.0
H H12 12 0.1322 0.3646 0.2446 1.0
H H13 12 0.1368 0.8421 0.8286 1.0
C C14 12 0.0416 0.2390 0.0438 1.0
C C15 12 0.0607 0.4281 0.7399 1.0
C C16 12 0.0916 0.8234 0.1517 1.0
C C17 12 0.1119 0.6817 0.6369 1.0
C C18 4 0.0040 0.4960 0.5040 1.0
]
|
[0.155,0.333,0.425,0.271,0.323,0.425,0.41,0.591,0.608,0.36,0.36,0.323,0.402,0.323,0.402,0.691,0.585,0.67,0.585,0.333,1.0,0.438,0.324,0.321,0.317,0.315,0.186,0.161,0.157,0.155,0.152,0.146,0.142,0.142,0.139,0.139,0.133,0.131,0.129,0.128]
|
COD
|
2240792
|
C14H8N2
|
data_[H32C56N8]
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 [C2/c]
_cell_length_a [15.7839]
_cell_length_b [3.9451]
_cell_length_c [16.6079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C7N]
_chemical_formula_sum '[H32 C56 N8]'
_cell_volume [1012.9269]
_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 0.1181 0.2963 0.2098 1.0
H H1 8 0.1209 0.3106 0.9758 1.0
H H2 8 0.2455 0.2883 0.3086 1.0
H H3 8 0.2478 0.4861 0.4414 1.0
C C4 8 0.0316 0.2478 0.6117 1.0
C C5 8 0.0407 0.4996 0.2817 1.0
C C6 8 0.0436 0.3848 0.8628 1.0
C C7 8 0.1177 0.3776 0.2636 1.0
C C8 8 0.1204 0.3901 0.9217 1.0
C C9 8 0.1939 0.3726 0.3226 1.0
C C10 8 0.1954 0.4892 0.4015 1.0
N N11 8 0.0888 0.1350 0.5882 1.0
]
|
[0.291,0.325,0.367,0.316,0.243,0.537,0.634,0.386,0.639,0.55,0.888,0.535,0.81,0.725,0.6,0.802,0.981,0.577,0.976,0.33,1.0,0.877,0.568,0.529,0.405,0.353,0.302,0.254,0.253,0.202,0.194,0.194,0.179,0.175,0.158,0.156,0.152,0.134,0.122,0.118]
|
COD
|
2201281
|
C4H14CoN4O10
|
data_[Co2H28C8N8O20]
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 [P2_1/c]
_cell_length_a [7.7375]
_cell_length_b [13.0290]
_cell_length_c [7.7605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH14C4(N2O5)2]
_chemical_formula_sum '[Co2 H28 C8 N8 O20]'
_cell_volume [679.2766]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.1070 0.1922 0.1110 1.0
H H2 4 0.1180 0.1440 0.2683 1.0
H H3 4 0.2738 0.6352 0.2077 1.0
H H4 4 0.2831 0.7403 0.1059 1.0
H H5 4 0.3010 0.0426 0.9680 1.0
H H6 4 0.3690 0.5290 0.6070 1.0
H H7 4 0.4561 0.6568 0.1701 1.0
C C8 4 0.2030 0.6189 0.9227 1.0
C C9 4 0.3130 0.6667 0.1175 1.0
N N10 4 0.1189 0.5821 0.7707 1.0
N N11 4 0.3069 0.1396 0.6714 1.0
O O12 4 0.0853 0.1362 0.1495 1.0
O O13 4 0.1620 0.1806 0.5240 1.0
O O14 4 0.2685 0.5111 0.5012 1.0
O O15 4 0.3414 0.1626 0.8418 1.0
O O16 4 0.4125 0.0773 0.6451 1.0
]
|
[0.266,0.453,0.211,0.505,0.423,0.399,0.962,0.626,0.628,0.401,0.265,0.55,0.4,0.457,0.271,0.98,0.779,0.689,0.294,0.526,1.0,0.823,0.557,0.493,0.478,0.477,0.471,0.469,0.405,0.394,0.321,0.297,0.288,0.287,0.286,0.279,0.275,0.261,0.254,0.251]
|
COD
|
2104889
|
C6H24CuN6O4S
|
data_[Cu2H48C12S2N12O7.9999]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.9572]
_cell_length_b [8.9572]
_cell_length_c [9.5926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Cu2H48C12S2N12O7.9999]
_chemical_formula_sum '[Cu2 H48 C12 S2 N12 O7.9999]'
_cell_volume [666.5174]
_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
[
Cu Cu0 2 0.3333 0.6667 0.7500 1.0
H H1 12 0.0375 0.1962 0.8604 1.0
H H2 12 0.0460 0.4360 0.8650 1.0
H H3 12 0.0526 0.2946 0.6303 1.0
H H4 12 0.1650 0.4690 0.9570 1.0
C C5 12 0.1436 0.2980 0.8287 1.0
S S6 2 0.3333 0.6667 0.2500 1.0
N N7 12 0.1445 0.4560 0.8727 1.0
O O8 12 0.2085 0.5636 0.3536 0.3333
O O9 12 0.2210 0.5057 0.1813 0.3333
]
|
[0.205,0.302,0.496,0.255,0.22,0.577,0.475,0.127,0.684,0.475,0.813,0.447,0.624,0.624,0.602,0.354,0.727,0.767,0.464,0.832,1.0,0.631,0.631,0.36,0.351,0.252,0.25,0.246,0.24,0.239,0.231,0.219,0.209,0.205,0.195,0.192,0.189,0.182,0.178,0.166]
|
COD
|
3500080
|
C12H28BrN
|
data_[H56C24Br2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.2048]
_cell_length_b [8.2048]
_cell_length_c [10.7389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [H28C12BrN]
_chemical_formula_sum '[H56 C24 Br2 N2]'
_cell_volume [722.9292]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0081 0.6762 0.6134 1.0
H H1 8 0.0522 0.3250 0.3288 1.0
H H2 8 0.0539 0.3409 0.8927 1.0
H H3 8 0.0818 0.1630 0.4086 1.0
H H4 8 0.1326 0.8016 0.7938 1.0
H H5 8 0.1795 0.6927 0.0680 1.0
H H6 8 0.1897 0.2100 0.7304 1.0
C C7 8 0.0898 0.6180 0.6647 1.0
C C8 8 0.1348 0.2566 0.3689 1.0
C C9 8 0.1961 0.7439 0.7290 1.0
Br Br10 2 0.0000 0.0000 0.0000 1.0
N N11 2 0.0000 0.5000 0.7500 1.0
]
|
[0.302,0.526,0.585,0.484,0.585,0.25,0.511,0.526,0.302,0.557,0.584,0.542,0.622,0.584,0.805,0.389,0.25,0.285,0.882,0.41,1.0,0.998,0.923,0.899,0.731,0.719,0.71,0.709,0.656,0.651,0.641,0.621,0.616,0.528,0.496,0.486,0.485,0.481,0.47,0.454]
|
COD
|
2220420
|
Cs2H8MgO16P4
|
data_[Cs2Mg1P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0935]
_cell_length_b [7.4606]
_cell_length_c [8.0230]
_cell_angle_alpha [83.7760]
_cell_angle_beta [68.5580]
_cell_angle_gamma [87.8500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2MgP4(HO2)8]
_chemical_formula_sum '[Cs2 Mg1 P4 H8 O16]'
_cell_volume [392.8740]
_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
[
Cs Cs0 2 0.0904 0.7039 0.2784 1.0
Mg Mg1 1 0.5000 0.5000 0.5000 1.0
P P2 2 0.2241 0.8015 0.7482 1.0
P P3 2 0.3736 0.2528 0.2388 1.0
H H4 2 0.0655 0.2565 0.1046 1.0
H H5 2 0.2828 0.0417 0.4276 1.0
H H6 2 0.3550 0.2010 0.7190 1.0
H H7 2 0.4130 0.3190 0.8170 1.0
O O8 2 0.0263 0.7926 0.9174 1.0
O O9 2 0.2428 0.6495 0.6364 1.0
O O10 2 0.2566 0.9895 0.6486 1.0
O O11 2 0.2791 0.0628 0.3238 1.0
O O12 2 0.3041 0.3164 0.0855 1.0
O O13 2 0.3344 0.3767 0.3829 1.0
O O14 2 0.3856 0.7786 0.8515 1.0
O O15 2 0.4211 0.2941 0.7146 1.0
]
|
[0.329,0.359,0.266,0.266,0.338,0.467,0.359,0.276,0.784,0.616,0.423,0.512,0.55,0.521,0.305,0.299,0.523,0.488,0.199,0.711,1.0,0.995,0.831,0.769,0.716,0.572,0.555,0.541,0.522,0.511,0.501,0.492,0.482,0.475,0.472,0.459,0.428,0.425,0.4,0.4]
|
COD
|
1560901
|
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 [8.7705]
_cell_length_b [8.9925]
_cell_length_c [13.0640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1030.3410]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2229 0.1900 0.9994 1.0
P P1 4 0.0037 0.5027 0.2980 1.0
P P2 4 0.1851 0.7449 0.5001 1.0
P P3 4 0.2590 0.5480 0.8349 1.0
P P4 4 0.2679 0.5504 0.1646 1.0
P P5 4 0.4970 0.0016 0.1724 1.0
O O6 4 0.0310 0.6885 0.0026 1.0
O O7 4 0.0863 0.1180 0.1485 1.0
O O8 4 0.0880 0.1158 0.8515 1.0
O O9 4 0.1014 0.5806 0.7853 1.0
O O10 4 0.1180 0.5916 0.2235 1.0
O O11 4 0.2093 0.5821 0.5006 1.0
O O12 4 0.2706 0.0962 0.6138 1.0
O O13 4 0.2753 0.0951 0.3886 1.0
O O14 4 0.2825 0.6896 0.9027 1.0
O O15 4 0.2874 0.6872 0.0917 1.0
O O16 4 0.3781 0.5809 0.7485 1.0
O O17 4 0.3973 0.5836 0.2431 1.0
O O18 4 0.4189 0.1175 0.8804 1.0
O O19 4 0.4191 0.1212 0.1152 1.0
]
|
[0.271,0.46,0.564,0.518,0.518,0.665,0.625,0.474,0.901,0.696,0.665,0.901,0.467,0.646,0.316,0.672,0.672,0.669,0.66,0.601,1.0,0.738,0.734,0.705,0.699,0.542,0.522,0.5,0.497,0.496,0.491,0.452,0.42,0.407,0.388,0.367,0.362,0.361,0.349,0.342]
|
COD
|
2009326
|
C6H8ClN
|
data_[H32C24N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.8759]
_cell_length_b [13.4002]
_cell_length_c [7.2779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C6NCl]
_chemical_formula_sum '[H32 C24 N4 Cl4]'
_cell_volume [718.8359]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0004 0.2369 0.3771 0.5
H H1 8 0.1084 0.2369 0.2275 0.5
H H2 8 0.1087 0.2369 0.3546 0.5
H H3 8 0.2416 0.4191 0.5567 1.0
H H4 8 0.2482 0.4071 0.0575 1.0
H H5 4 0.0000 0.1690 0.7500 1.0
C C6 8 0.1488 0.0563 0.8632 1.0
C C7 8 0.1523 0.0465 0.3644 1.0
C C8 4 0.0000 0.1001 0.2500 1.0
C C9 4 0.0000 0.2125 0.2500 1.0
N N10 4 0.0000 0.1043 0.7500 1.0
Cl Cl11 4 0.0000 0.3281 0.7500 1.0
]
|
[0.353,0.307,0.609,0.291,0.387,0.737,0.742,0.241,0.491,0.728,0.413,0.777,0.663,0.697,0.95,0.534,0.883,0.885,0.92,0.416,1.0,0.466,0.269,0.251,0.21,0.164,0.142,0.138,0.129,0.12,0.108,0.105,0.105,0.104,0.098,0.094,0.093,0.08,0.071,0.069]
|
COD
|
2012689
|
TeTl2
|
data_[Tl88Te44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.6621]
_cell_length_b [8.9873]
_cell_length_c [31.1960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2Te]
_chemical_formula_sum '[Tl88 Te44]'
_cell_volume [4313.9284]
_cell_formula_units_Z [44]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.0086 0.2612 0.1425 1.0
Tl Tl1 8 0.0395 0.2406 0.8078 1.0
Tl Tl2 8 0.0830 0.0897 0.9298 1.0
Tl Tl3 8 0.0830 0.5902 0.0849 1.0
Tl Tl4 8 0.1055 0.0575 0.2383 1.0
Tl Tl5 8 0.1348 0.0251 0.0360 1.0
Tl Tl6 8 0.1456 0.4243 0.0003 1.0
Tl Tl7 8 0.1487 0.5452 0.1950 1.0
Tl Tl8 8 0.1950 0.4036 0.3124 1.0
Tl Tl9 8 0.2144 0.2561 0.4379 1.0
Tl Tl10 8 0.2205 0.7372 0.6204 1.0
Te Te11 8 0.0318 0.2563 0.4825 1.0
Te Te12 8 0.1048 0.9100 0.1283 1.0
Te Te13 8 0.1131 0.4366 0.8950 1.0
Te Te14 8 0.1584 0.0660 0.3511 1.0
Te Te15 8 0.2307 0.7498 0.2740 1.0
Te Te16 4 0.0000 0.4012 0.2500 1.0
]
|
[0.507,0.769,0.362,0.625,0.136,0.281,0.362,0.482,0.229,0.229,0.489,0.274,0.482,0.82,0.289,0.759,0.735,0.593,0.503,0.503,1.0,0.561,0.503,0.479,0.475,0.459,0.406,0.399,0.395,0.395,0.383,0.374,0.374,0.338,0.331,0.323,0.306,0.298,0.298,0.292]
|
COD
|
2202400
|
C16H24Cl2CuN8
|
data_[Cu2H48C32N16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4nc]
_cell_length_a [9.8106]
_cell_length_b [9.8106]
_cell_length_c [10.8547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [104]
_chemical_formula_structural [CuH24C16(N4Cl)2]
_chemical_formula_sum '[Cu2 H48 C32 N16 Cl4]'
_cell_volume [1044.7418]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.5927 1.0
H H1 8 0.0123 0.2593 0.7645 1.0
H H2 8 0.0587 0.7406 0.4467 1.0
H H3 8 0.0608 0.3170 0.2607 1.0
H H4 8 0.1046 0.6233 0.9948 1.0
H H5 8 0.1235 0.1637 0.0963 1.0
H H6 8 0.1928 0.7008 0.8969 1.0
C C7 8 0.0863 0.2635 0.7110 1.0
C C8 8 0.1369 0.3208 0.2097 1.0
C C9 8 0.1424 0.6958 0.4678 1.0
C C10 8 0.2110 0.7717 0.5680 1.0
N N11 8 0.1154 0.1682 0.6221 1.0
N N12 8 0.1708 0.2334 0.1185 1.0
Cl Cl13 2 0.0000 0.0000 0.3507 1.0
Cl Cl14 2 0.0000 0.0000 0.9710 1.0
]
|
[0.285,0.142,0.319,0.457,0.291,0.291,0.432,0.34,0.29,0.34,0.29,0.356,0.356,0.577,0.577,0.589,0.394,0.769,0.589,0.394,1.0,0.788,0.561,0.478,0.405,0.376,0.355,0.348,0.342,0.342,0.339,0.338,0.335,0.28,0.279,0.279,0.272,0.271,0.27,0.269]
|
COD
|
2018453
|
C13H14O7
|
data_[H56C52O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1394]
_cell_length_b [7.7629]
_cell_length_c [11.0690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C13O7]
_chemical_formula_sum '[H56 C52 O28]'
_cell_volume [1278.5750]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0132 0.2401 0.6614 1.0
H H1 8 0.0704 0.3778 0.0029 1.0
H H2 8 0.0913 0.2850 0.3610 1.0
H H3 8 0.1679 0.3730 0.5971 1.0
H H4 8 0.1953 0.3670 0.1561 1.0
H H5 8 0.1993 0.3569 0.7250 1.0
H H6 8 0.2190 0.0494 0.5847 1.0
C C7 8 0.0342 0.1817 0.8868 1.0
C C8 8 0.0519 0.0114 0.8557 1.0
C C9 8 0.0839 0.2648 0.9850 1.0
C C10 8 0.1202 0.0757 0.4373 1.0
C C11 8 0.1552 0.1787 0.0584 1.0
C C12 8 0.1723 0.0086 0.0348 1.0
C C13 4 0.0000 0.0795 0.2500 1.0
O O14 8 0.1377 0.2457 0.4227 1.0
O O15 8 0.1682 0.4145 0.6661 1.0
O O16 8 0.2075 0.2557 0.1554 1.0
O O17 4 0.0000 0.2418 0.2500 1.0
]
|
[0.665,0.557,0.454,0.984,0.639,0.937,0.769,0.534,0.591,0.595,0.88,0.799,0.297,0.47,0.916,0.613,0.834,0.662,0.99,0.573,1.0,0.868,0.629,0.562,0.523,0.495,0.492,0.475,0.474,0.467,0.441,0.401,0.395,0.391,0.391,0.387,0.37,0.32,0.319,0.318]
|
COD
|
2015784
|
C6H4ClNO2
|
data_[H16C24N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8210]
_cell_length_b [11.7250]
_cell_length_c [15.1649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C6NClO2]
_chemical_formula_sum '[H16 C24 N4 Cl4 O8]'
_cell_volume [672.8839]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0149 0.6649 0.4836 1.0
H H1 4 0.0343 0.5832 0.2180 1.0
H H2 4 0.2089 0.0289 0.4229 1.0
H H3 4 0.2211 0.1554 0.5395 1.0
C C4 4 0.0136 0.7145 0.5314 1.0
C C5 4 0.0244 0.6345 0.1709 1.0
C C6 4 0.1171 0.1019 0.4129 1.0
C C7 4 0.1233 0.1776 0.4825 1.0
C C8 4 0.1489 0.6795 0.6160 1.0
C C9 4 0.1526 0.7440 0.1854 1.0
N N10 4 0.2898 0.7254 0.7776 1.0
Cl Cl11 4 0.3223 0.5446 0.6303 1.0
O O12 4 0.2117 0.6350 0.8054 1.0
O O13 4 0.4574 0.7045 0.3230 1.0
]
|
[0.289,0.291,0.276,0.274,0.313,0.311,0.285,0.317,0.276,0.353,0.512,0.561,0.493,0.261,0.398,0.448,0.525,0.431,0.479,0.341,1.0,0.634,0.501,0.386,0.318,0.282,0.233,0.225,0.217,0.209,0.209,0.189,0.18,0.162,0.156,0.154,0.152,0.141,0.141,0.132]
|
COD
|
1569374
|
C4H9NO3
|
data_[H36C16N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.1456]
_cell_length_b [7.7415]
_cell_length_c [13.6223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C4NO3]
_chemical_formula_sum '[H36 C16 N4 O12]'
_cell_volume [542.6397]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3279 0.6998 1.0
H H1 4 0.0122 0.7270 0.1255 1.0
H H2 4 0.0340 0.2420 0.6057 1.0
H H3 4 0.0347 0.8398 0.5143 1.0
H H4 4 0.1226 0.8445 0.4041 1.0
H H5 4 0.1383 0.1637 0.6943 1.0
H H6 4 0.1880 0.5760 0.5895 1.0
H H7 4 0.1992 0.9956 0.4750 1.0
H H8 4 0.2129 0.4599 0.4384 1.0
C C9 4 0.0486 0.5658 0.2455 1.0
C C10 4 0.0665 0.9133 0.4588 1.0
C C11 4 0.1425 0.6437 0.1482 1.0
C C12 4 0.1808 0.5077 0.0681 1.0
N N13 4 0.1079 0.2631 0.6636 1.0
O O14 4 0.1912 0.0392 0.2471 1.0
O O15 4 0.2175 0.5331 0.3079 1.0
O O16 4 0.2215 0.3968 0.4866 1.0
]
|
[0.255,0.39,0.329,0.329,0.23,0.291,0.265,0.387,0.468,0.318,0.353,0.337,0.353,0.415,0.205,0.489,0.241,0.241,0.57,0.437,1.0,0.706,0.687,0.675,0.636,0.532,0.497,0.481,0.428,0.379,0.367,0.366,0.364,0.345,0.309,0.285,0.273,0.27,0.268,0.264]
|
COD
|
2202383
|
C12H16CoN2O8
|
data_[Co2H32C24N4O16]
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 [Immm]
_cell_length_a [7.1791]
_cell_length_b [9.4033]
_cell_length_c [10.2886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CoH16C12(NO4)2]
_chemical_formula_sum '[Co2 H32 C24 N4 O16]'
_cell_volume [694.5549]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1.0
H H1 16 0.0986 0.1486 0.1844 1.0
H H2 8 0.0509 0.0000 0.3872 0.5
H H3 8 0.1580 0.2947 0.5000 1.0
H H4 8 0.1648 0.5000 0.2306 0.5
C C5 8 0.0950 0.3810 0.5000 1.0
C C6 8 0.1640 0.0000 0.4316 0.5
C C7 8 0.1660 0.5000 0.1402 1.0
C C8 4 0.0000 0.5000 0.0679 1.0
N N9 4 0.1930 0.5000 0.5000 1.0
O O10 16 0.2160 0.3820 0.1740 0.5
O O11 8 0.0000 0.1520 0.1442 1.0
]
|
[0.285,0.444,0.475,0.928,0.475,0.928,0.387,0.285,0.622,0.475,0.397,0.635,0.531,0.275,0.622,0.172,0.701,0.821,0.593,0.348,1.0,0.696,0.586,0.484,0.369,0.34,0.317,0.303,0.284,0.279,0.265,0.26,0.257,0.252,0.246,0.244,0.229,0.227,0.205,0.2]
|
COD
|
2219110
|
C8H5ClO3
|
data_[H20C32Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5554]
_cell_length_b [3.9144]
_cell_length_c [25.6760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8ClO3]
_chemical_formula_sum '[H20 C32 Cl4 O12]'
_cell_volume [752.1190]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0150 0.0990 0.3119 1.0
H H1 4 0.0640 0.1420 0.8977 1.0
H H2 4 0.2530 0.1530 0.1640 1.0
H H3 4 0.4106 0.2351 0.2726 1.0
H H4 4 0.4680 0.1690 0.5546 1.0
C C5 4 0.1285 0.1496 0.3034 1.0
C C6 4 0.1802 0.0697 0.8907 1.0
C C7 4 0.2425 0.1615 0.8440 1.0
C C8 4 0.2876 0.6140 0.4284 1.0
C C9 4 0.2962 0.2330 0.1346 1.0
C C10 4 0.4171 0.0684 0.8362 1.0
C C11 4 0.4574 0.7115 0.4203 1.0
C C12 4 0.4762 0.1213 0.1256 1.0
Cl Cl13 4 0.2087 0.7317 0.4861 1.0
O O14 4 0.1734 0.0628 0.2617 1.0
O O15 4 0.2059 0.0661 0.6069 1.0
O O16 4 0.4861 0.1601 0.7924 1.0
]
|
[0.804,0.316,0.301,0.217,0.334,0.619,0.345,0.842,0.612,0.515,0.345,0.596,0.521,0.552,0.72,0.881,0.301,0.264,0.612,0.398,1.0,0.924,0.889,0.78,0.737,0.618,0.51,0.496,0.462,0.452,0.449,0.412,0.396,0.294,0.279,0.278,0.278,0.265,0.239,0.235]
|
COD
|
2104037
|
NaO6Si2Ti
|
data_[Na2Ti2Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3019]
_cell_length_b [6.5645]
_cell_length_c [6.5890]
_cell_angle_alpha [84.8300]
_cell_angle_beta [77.6900]
_cell_angle_gamma [77.7100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaTi(SiO3)2]
_chemical_formula_sum '[Na2 Ti2 Si4 O12]'
_cell_volume [218.6780]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2436 0.1960 0.2994 1.0
Ti Ti1 2 0.2556 0.5983 0.9038 1.0
Si Si2 2 0.2406 0.1217 0.7950 1.0
Si Si3 2 0.2585 0.7002 0.3844 1.0
O O4 2 0.0144 0.1410 0.6563 1.0
O O5 2 0.1489 0.3042 0.9603 1.0
O O6 2 0.1944 0.6060 0.6160 1.0
O O7 2 0.3022 0.8879 0.8915 1.0
O O8 2 0.3562 0.5357 0.1977 1.0
O O9 2 0.4834 0.8436 0.3612 1.0
]
|
[0.737,0.735,0.331,0.624,0.623,0.63,0.824,0.824,0.852,0.855,0.925,0.83,0.399,0.785,0.737,0.735,0.698,0.681,0.4,0.682,1.0,0.986,0.898,0.694,0.678,0.648,0.64,0.64,0.614,0.602,0.577,0.564,0.558,0.553,0.549,0.548,0.534,0.531,0.53,0.509]
|
COD
|
2020008
|
RbS2Sc
|
data_[Rb3Sc3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8299]
_cell_length_b [3.8299]
_cell_length_c [22.6560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbScS2]
_chemical_formula_sum '[Rb3 Sc3 S6]'
_cell_volume [287.7986]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.0000 0.0000 1.0
Sc Sc1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2281 1.0
]
|
[0.777,0.844,0.781,0.995,0.839,0.711,0.372,0.545,0.617,0.938,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.702,0.538,0.347,0.193,0.186,0.114,0.065,0.036,0.003,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2215960
|
C9H7N3O2
|
data_[H28C36N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3239]
_cell_length_b [5.2878]
_cell_length_c [16.7620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C9N3O2]
_chemical_formula_sum '[H28 C36 N12 O8]'
_cell_volume [894.8572]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0504 0.1395 0.5575 1.0
H H1 4 0.1064 0.1182 0.2641 1.0
H H2 4 0.1262 0.6923 0.6707 1.0
H H3 4 0.3118 0.5570 0.1894 1.0
H H4 4 0.3687 0.5645 0.5435 1.0
H H5 4 0.4616 0.5791 0.8974 1.0
H H6 4 0.4792 0.6138 0.3021 1.0
C C7 4 0.1095 0.7398 0.4728 1.0
C C8 4 0.1815 0.0165 0.2718 1.0
C C9 4 0.1937 0.6685 0.7163 1.0
C C10 4 0.1968 0.5394 0.4553 1.0
C C11 4 0.2826 0.0483 0.3391 1.0
C C12 4 0.3044 0.6814 0.2274 1.0
C C13 4 0.3236 0.0180 0.9970 1.0
C C14 4 0.3942 0.6013 0.8515 1.0
C C15 4 0.4042 0.7154 0.2947 1.0
N N16 4 0.1647 0.1176 0.8918 1.0
N N17 4 0.2716 0.2399 0.3975 1.0
N N18 4 0.3707 0.2079 0.9605 1.0
O O19 4 0.0088 0.2424 0.0715 1.0
O O20 4 0.1520 0.6075 0.0275 1.0
]
|
[0.222,0.415,0.337,0.376,0.441,0.291,0.754,0.387,0.241,0.411,0.623,0.396,0.473,0.631,0.12,0.222,0.832,0.222,0.839,0.391,1.0,0.988,0.744,0.43,0.421,0.355,0.268,0.225,0.178,0.161,0.157,0.154,0.153,0.15,0.13,0.12,0.118,0.106,0.104,0.102]
|
COD
|
2104215
|
B6Ce
|
data_[Ce1B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1429]
_cell_length_b [4.1429]
_cell_length_c [4.1429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CeB6]
_chemical_formula_sum '[Ce1 B6]'
_cell_volume [71.1061]
_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
[
Ce Ce0 1 0.5000 0.5000 0.5000 1.0
B B1 6 0.0000 0.0000 0.2992 1.0
]
|
[0.339,0.339,0.339,0.339,0.339,0.339,0.339,0.339,0.417,0.417,0.417,0.417,0.417,0.417,0.417,0.485,0.485,0.485,0.485,0.485,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,0.983,0.983,0.983,0.982,0.982,0.982,0.982,0.968,0.968,0.968,0.968,0.968]
|
COD
|
2231479
|
C2H18CdN2O12S2
|
data_[Cd1H18C2S2N2O12]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9114]
_cell_length_b [7.3056]
_cell_length_c [7.3629]
_cell_angle_alpha [74.0130]
_cell_angle_beta [71.7310]
_cell_angle_gamma [78.0430]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH18C2S2(NO6)2]
_chemical_formula_sum '[Cd1 H18 C2 S2 N2 O12]'
_cell_volume [336.3880]
_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
[
Cd Cd0 1 0.5000 0.5000 0.0000 1.0
H H1 2 0.0575 0.8180 0.6145 1.0
H H2 2 0.0781 0.9552 0.2036 1.0
H H3 2 0.1040 0.5610 0.2600 1.0
H H4 2 0.1409 0.1315 0.4600 1.0
H H5 2 0.2211 0.0946 0.1467 1.0
H H6 2 0.2350 0.5440 0.3670 1.0
H H7 2 0.2614 0.9077 0.2730 1.0
H H8 2 0.3390 0.8600 0.7950 1.0
H H9 2 0.4390 0.7650 0.6530 1.0
C C10 2 0.0485 0.0792 0.4179 1.0
S S11 2 0.3028 0.2711 0.7520 1.0
N N12 2 0.1638 0.0014 0.2428 1.0
O O13 2 0.1846 0.4420 0.6590 1.0
O O14 2 0.1892 0.1041 0.8119 1.0
O O15 2 0.2253 0.5699 0.2528 1.0
O O16 2 0.3305 0.3002 0.9341 1.0
O O17 2 0.4143 0.7560 0.7737 1.0
O O18 2 0.4936 0.7687 0.3828 1.0
]
|
[0.584,0.624,0.431,0.498,0.514,0.463,0.496,0.467,0.677,0.359,0.641,0.71,0.614,0.584,0.737,0.584,0.578,0.465,0.714,0.626,1.0,0.954,0.843,0.804,0.782,0.765,0.748,0.738,0.713,0.701,0.679,0.678,0.672,0.658,0.652,0.651,0.65,0.649,0.626,0.624]
|
COD
|
2012672
|
CuH4O4P2
|
data_[Cu2P4H8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [P2_1/c]
_cell_length_a [7.2079]
_cell_length_b [5.3216]
_cell_length_c [6.2121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuP2(HO)4]
_chemical_formula_sum '[Cu2 P4 H8 O8]'
_cell_volume [235.5336]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1.0
P P1 4 0.2639 0.0454 0.6569 1.0
H H2 4 0.3110 0.5710 0.9910 1.0
H H3 4 0.4120 0.0230 0.7710 1.0
O O4 4 0.1069 0.6034 0.2369 1.0
O O5 4 0.2317 0.1764 0.1092 1.0
]
|
[0.335,0.294,0.645,0.323,0.185,0.697,0.476,0.786,0.441,0.666,0.697,0.603,0.569,0.812,0.96,0.501,0.768,0.715,0.441,0.743,1.0,0.924,0.72,0.613,0.584,0.479,0.475,0.472,0.469,0.4,0.371,0.36,0.348,0.332,0.301,0.295,0.287,0.282,0.282,0.272]
|
COD
|
2216795
|
C18H16N2O4
|
data_[H32C36N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9062]
_cell_length_b [11.8955]
_cell_length_c [10.1731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9NO2]
_chemical_formula_sum '[H32 C36 N4 O8]'
_cell_volume [762.1029]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0681 0.5533 0.3608 1.0
H H1 4 0.0936 0.2085 0.2805 1.0
H H2 4 0.1368 0.6034 0.6396 1.0
H H3 4 0.2081 0.6224 0.0162 1.0
H H4 4 0.2546 0.1999 0.0125 1.0
H H5 4 0.2586 0.1314 0.8783 1.0
H H6 4 0.4304 0.1049 0.0378 1.0
H H7 4 0.4967 0.1022 0.7273 1.0
C C8 4 0.0808 0.0535 0.1956 1.0
C C9 4 0.1125 0.0202 0.5503 1.0
C C10 4 0.1780 0.1457 0.2793 1.0
C C11 4 0.2033 0.5390 0.6950 1.0
C C12 4 0.3463 0.1642 0.9724 1.0
C C13 4 0.3977 0.1493 0.3623 1.0
C C14 4 0.4214 0.5385 0.7744 1.0
C C15 4 0.4785 0.5556 0.1431 1.0
C C16 4 0.4925 0.2493 0.4550 1.0
N N17 4 0.2581 0.5596 0.0636 1.0
O O18 4 0.1412 0.1130 0.6063 1.0
O O19 4 0.3149 0.7379 0.4816 1.0
]
|
[0.305,0.338,0.529,0.453,0.222,0.27,0.615,0.409,0.134,0.911,0.291,0.569,0.504,0.468,0.975,0.299,0.212,0.237,0.403,0.326,1.0,0.782,0.706,0.699,0.474,0.441,0.432,0.381,0.339,0.337,0.324,0.251,0.245,0.225,0.225,0.217,0.216,0.216,0.206,0.193]
|
COD
|
2241796
|
F4Nb
|
data_[Nb2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0876]
_cell_length_b [4.0876]
_cell_length_c [8.1351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NbF4]
_chemical_formula_sum '[Nb2 F8]'
_cell_volume [135.9251]
_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
[
Nb Nb0 2 0.0000 0.0000 0.0000 1.0
F F1 4 0.0000 0.0000 0.2277 1.0
F F2 4 0.0000 0.5000 0.0000 1.0
]
|
[0.554,0.907,0.495,0.424,0.874,0.955,0.968,0.998,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.605,0.468,0.39,0.31,0.305,0.213,0.173,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2105802
|
KLuS2
|
data_[K3Lu3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9490]
_cell_length_b [3.9490]
_cell_length_c [21.8710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KLuS2]
_chemical_formula_sum '[K3 Lu3 S6]'
_cell_volume [295.3749]
_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
Lu Lu1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2337 1.0
]
|
[0.78,0.815,0.775,0.959,0.874,0.369,0.916,0.53,0.597,0.729,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.811,0.608,0.408,0.402,0.309,0.252,0.229,0.18,0.129,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2231869
|
H4O9ThV2
|
data_[Th2V4H8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
V 1.6300 1.3500 0.7775
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 [7.0432]
_cell_length_b [7.3702]
_cell_length_c [7.7204]
_cell_angle_alpha [77.8490]
_cell_angle_beta [74.8310]
_cell_angle_gamma [85.9340]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ThV2H4O9]
_chemical_formula_sum '[Th2 V4 H8 O18]'
_cell_volume [378.0820]
_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
[
Th Th0 2 0.3583 0.2443 0.0846 1.0
V V1 2 0.2053 0.6635 0.7448 1.0
V V2 2 0.2751 0.7048 0.2944 1.0
H H3 2 0.1036 0.1642 0.8519 1.0
H H4 2 0.1908 0.2063 0.5061 1.0
H H5 2 0.2211 0.0097 0.8594 1.0
H H6 2 0.3836 0.1644 0.4984 1.0
O O7 2 0.0237 0.2469 0.2411 1.0
O O8 2 0.0378 0.7218 0.3218 1.0
O O9 2 0.1870 0.1056 0.9082 1.0
O O10 2 0.2017 0.4570 0.8793 1.0
O O11 2 0.2995 0.1801 0.4332 1.0
O O12 2 0.3318 0.6538 0.5103 1.0
O O13 2 0.3439 0.7999 0.8150 1.0
O O14 2 0.3836 0.5464 0.1589 1.0
O O15 2 0.3916 0.9042 0.1603 1.0
]
|
[0.347,0.549,0.578,0.528,0.53,0.298,0.521,0.524,0.387,0.51,0.56,0.732,0.346,0.631,0.866,0.345,0.248,0.328,0.5,0.57,1.0,0.908,0.845,0.82,0.765,0.764,0.732,0.722,0.717,0.676,0.667,0.666,0.64,0.627,0.608,0.6,0.597,0.591,0.56,0.559]
|
COD
|
2208267
|
C14H18Br2I2N2
|
data_[H18C14I2Br2N2]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5777]
_cell_length_b [8.2610]
_cell_length_c [8.5800]
_cell_angle_alpha [99.0900]
_cell_angle_beta [101.4500]
_cell_angle_gamma [114.2000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C7IBrN]
_chemical_formula_sum '[H18 C14 I2 Br2 N2]'
_cell_volume [462.6210]
_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 0.1604 0.4626 0.7934 1.0
H H1 2 0.2021 0.2140 0.8634 1.0
H H2 2 0.2416 0.7207 0.0046 1.0
H H3 2 0.2535 0.1279 0.2347 1.0
H H4 2 0.2822 0.0684 0.0584 1.0
H H5 2 0.2964 0.7385 0.4099 1.0
H H6 2 0.3305 0.8685 0.2873 1.0
H H7 2 0.4749 0.2085 0.2109 1.0
H H8 2 0.4827 0.1517 0.6092 1.0
C C9 2 0.2092 0.4668 0.9056 1.0
C C10 2 0.2344 0.3203 0.9473 1.0
C C11 2 0.2572 0.6189 0.0308 1.0
C C12 2 0.3060 0.3288 0.1115 1.0
C C13 2 0.3291 0.6239 0.1946 1.0
C C14 2 0.3316 0.1696 0.1580 1.0
C C15 2 0.3721 0.7836 0.3326 1.0
I I16 1 0.0000 0.0000 0.5000 1.0
I I17 1 0.5000 0.5000 0.5000 1.0
Br Br18 2 0.1208 0.8141 0.6923 1.0
N N19 2 0.3548 0.4793 0.2315 1.0
]
|
[0.288,0.28,0.406,0.243,0.593,0.307,0.531,0.397,0.486,0.398,0.496,0.366,0.454,0.476,0.509,0.329,0.537,0.234,0.5,0.405,1.0,0.451,0.384,0.367,0.365,0.332,0.321,0.321,0.318,0.316,0.287,0.285,0.284,0.273,0.255,0.251,0.238,0.235,0.232,0.213]
|
COD
|
2228159
|
C16H16Cl3HoN8O20
|
data_[Ho8H128C128N64Cl24O160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [I4_1/acd]
_cell_length_a [15.2302]
_cell_length_b [15.2302]
_cell_length_c [22.6334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [HoH16C16N8Cl3O20]
_chemical_formula_sum '[Ho8 H128 C128 N64 Cl24 O160]'
_cell_volume [5250.0207]
_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
[
Ho Ho0 8 0.0000 0.0000 0.2500 1.0
H H1 32 0.0249 0.1930 0.4693 1.0
H H2 32 0.0259 0.0999 0.3884 1.0
H H3 32 0.1052 0.1837 0.1836 1.0
H H4 32 0.1322 0.1800 0.6086 1.0
C C5 32 0.0259 0.2168 0.4305 1.0
C C6 32 0.0262 0.1617 0.3826 1.0
C C7 32 0.0619 0.2107 0.1594 1.0
C C8 32 0.0777 0.7085 0.6347 1.0
N N9 32 0.0158 0.1693 0.6492 1.0
N N10 32 0.0269 0.1946 0.3273 1.0
Cl Cl11 16 0.2266 0.2266 0.7500 1.0
Cl Cl12 8 0.0000 0.0000 0.0000 1.0
O O13 32 0.0061 0.0765 0.5370 1.0
O O14 32 0.0312 0.0911 0.6703 1.0
O O15 32 0.0320 0.1442 0.2810 1.0
O O16 32 0.1466 0.2334 0.7760 1.0
O O17 32 0.2086 0.2441 0.4590 1.0
]
|
[0.57,0.314,0.603,0.949,0.552,0.351,0.979,0.477,0.844,0.253,0.733,0.914,0.156,0.899,0.87,0.278,0.649,0.84,0.807,0.835,1.0,0.996,0.381,0.353,0.346,0.332,0.312,0.309,0.283,0.283,0.261,0.242,0.221,0.212,0.202,0.188,0.178,0.174,0.173,0.166]
|
COD
|
2021938
|
C5H8N8
|
data_[H64C40N64]
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 [Fdd2]
_cell_length_a [18.6320]
_cell_length_b [19.9330]
_cell_length_c [4.3095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H8C5N8]
_chemical_formula_sum '[H64 C40 N64]'
_cell_volume [1600.5123]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0172 0.2130 0.4480 1.0
H H1 16 0.0419 0.4874 0.0220 1.0
H H2 16 0.0565 0.3141 0.9030 1.0
H H3 16 0.1188 0.1486 0.1600 1.0
C C4 16 0.0119 0.1409 0.1546 1.0
C C5 16 0.0209 0.0586 0.8479 1.0
C C6 8 0.0000 0.0000 0.6523 1.0
N N7 16 0.0138 0.3081 0.8320 1.0
N N8 16 0.0281 0.4049 0.5117 1.0
N N9 16 0.0807 0.1322 0.0808 1.0
N N10 16 0.0877 0.0781 0.8826 1.0
]
|
[0.429,0.544,0.564,0.793,0.744,0.24,0.279,0.96,0.356,0.384,0.696,0.696,0.775,0.725,0.583,0.489,0.656,0.583,0.769,0.785,1.0,0.927,0.921,0.601,0.599,0.453,0.445,0.388,0.349,0.343,0.226,0.222,0.145,0.143,0.104,0.083,0.079,0.079,0.071,0.071]
|
COD
|
2223715
|
C5H6ClN3O3
|
data_[H24C20N12Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7880]
_cell_length_b [13.0290]
_cell_length_c [12.7790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5N3ClO3]
_chemical_formula_sum '[H24 C20 N12 Cl4 O12]'
_cell_volume [781.3388]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0854 0.5878 0.2825 1.0
H H1 4 0.1153 0.6356 0.9057 1.0
H H2 4 0.1318 0.1819 0.4701 1.0
H H3 4 0.1751 0.0348 0.0950 1.0
H H4 4 0.3440 0.7321 0.2196 1.0
H H5 4 0.3487 0.6646 0.7699 1.0
C C6 4 0.0428 0.6339 0.3327 1.0
C C7 4 0.0878 0.2288 0.5192 1.0
C C8 4 0.1112 0.1022 0.0943 1.0
C C9 4 0.1377 0.7366 0.3333 1.0
C C10 4 0.1737 0.1719 0.0176 1.0
N N11 4 0.0639 0.6988 0.9063 1.0
N N12 4 0.2955 0.7278 0.7663 1.0
N N13 4 0.4403 0.0345 0.3611 1.0
Cl Cl14 4 0.3547 0.1297 0.9207 1.0
O O15 4 0.2376 0.0061 0.4032 1.0
O O16 4 0.4616 0.0237 0.7002 1.0
O O17 4 0.4619 0.6231 0.1204 1.0
]
|
[0.281,0.259,0.294,0.248,0.284,0.304,0.655,0.33,0.406,0.281,0.455,0.344,0.529,0.479,0.24,0.415,0.601,0.58,0.369,0.344,1.0,0.517,0.278,0.25,0.244,0.213,0.208,0.208,0.207,0.191,0.189,0.185,0.161,0.155,0.145,0.144,0.141,0.141,0.132,0.132]
|
COD
|
2224728
|
C14H12N2O4
|
data_[H24C28N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [4.0740]
_cell_length_b [21.3404]
_cell_length_c [7.3950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H6C7NO2]
_chemical_formula_sum '[H24 C28 N4 O8]'
_cell_volume [642.9271]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0490 0.2222 0.9188 1.0
H H1 4 0.1124 0.5508 0.6638 1.0
H H2 4 0.1793 0.0460 0.7542 1.0
H H3 4 0.2058 0.7573 0.6438 1.0
H H4 4 0.2233 0.4493 0.7694 1.0
H H5 4 0.2497 0.8355 0.4360 1.0
C C6 4 0.0000 0.4650 0.7701 1.0
C C7 4 0.0244 0.1908 0.8329 1.0
C C8 4 0.1009 0.0862 0.7318 1.0
C C9 4 0.1241 0.7970 0.6695 1.0
C C10 4 0.1362 0.1309 0.8666 1.0
C C11 4 0.1491 0.8444 0.5459 1.0
C C12 4 0.2039 0.6167 0.9587 1.0
N N13 4 0.0385 0.9025 0.5726 1.0
O O14 4 0.1110 0.6551 0.8523 1.0
O O15 4 0.1685 0.5549 0.9327 1.0
]
|
[0.247,0.547,0.366,0.162,0.476,0.407,0.363,0.281,0.577,0.605,0.875,0.623,0.556,0.498,0.571,0.913,0.567,0.228,0.661,0.513,1.0,0.505,0.406,0.241,0.234,0.215,0.188,0.153,0.129,0.128,0.124,0.086,0.084,0.075,0.065,0.061,0.059,0.054,0.052,0.052]
|
COD
|
2216659
|
F6IrRb2
|
data_[Rb2Ir1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ir 2.2000 1.3500 0.7650
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9718]
_cell_length_b [5.9718]
_cell_length_c [4.7939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb2IrF6]
_chemical_formula_sum '[Rb2 Ir1 F6]'
_cell_volume [148.0574]
_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
[
Rb Rb0 2 0.3333 0.6667 0.7966 1.0
Ir Ir1 1 0.0000 0.0000 0.5000 1.0
F F2 6 0.1565 0.3130 0.2798 1.0
]
|
[0.679,0.332,0.947,0.44,0.56,0.69,0.59,0.758,0.957,0.933,0.832,0.9,0.59,0.813,0.957,0.19,0.758,0.516,0.933,0.56,1.0,0.786,0.644,0.629,0.546,0.525,0.429,0.426,0.424,0.346,0.289,0.278,0.262,0.235,0.226,0.139,0.133,0.11,0.108,0.107]
|
COD
|
2108725
|
B12Yb
|
data_[Yb4B48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4603]
_cell_length_b [7.4603]
_cell_length_c [7.4603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbB12]
_chemical_formula_sum '[Yb4 B48]'
_cell_volume [415.2110]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.0000 0.0000 1.0
B B1 48 0.0000 0.1693 0.3307 1.0
]
|
[0.466,0.466,0.594,0.794,0.229,0.542,0.721,0.961,0.961,0.721,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.955,0.951,0.693,0.678,0.614,0.603,0.536,0.465,0.184,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2212686
|
C9H9BrO2
|
data_[H36C36Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.4481]
_cell_length_b [6.1860]
_cell_length_c [33.0480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C9BrO2]
_chemical_formula_sum '[H36 C36 Br4 O8]'
_cell_volume [909.3470]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0267 0.4602 0.3705 1.0
H H1 4 0.0619 0.2033 0.2854 1.0
H H2 4 0.0716 0.8454 0.8832 1.0
H H3 4 0.1163 0.0162 0.4336 1.0
H H4 4 0.1249 0.9241 0.2125 1.0
H H5 4 0.1499 0.4072 0.8207 1.0
H H6 4 0.1680 0.9479 0.5750 1.0
H H7 4 0.2336 0.7330 0.2416 1.0
H H8 4 0.2340 0.7417 0.5470 1.0
C C9 4 0.0384 0.7241 0.4068 1.0
C C10 4 0.0786 0.1114 0.8471 1.0
C C11 4 0.1097 0.6010 0.3732 1.0
C C12 4 0.1164 0.5306 0.6864 1.0
C C13 4 0.1397 0.7669 0.2156 1.0
C C14 4 0.1510 0.9873 0.8807 1.0
C C15 4 0.1614 0.9309 0.4105 1.0
C C16 4 0.1710 0.1371 0.0618 1.0
C C17 4 0.1990 0.3201 0.8435 1.0
Br Br18 4 0.0507 0.4517 0.4765 1.0
O O19 4 0.1783 0.3217 0.6830 1.0
O O20 4 0.2050 0.6436 0.7139 1.0
]
|
[0.275,0.268,0.288,0.341,0.401,0.313,0.199,0.326,0.313,0.351,0.286,0.455,0.496,0.239,0.51,0.481,0.179,0.617,0.557,0.328,1.0,0.715,0.597,0.459,0.436,0.384,0.347,0.34,0.329,0.3,0.298,0.278,0.276,0.267,0.244,0.236,0.234,0.232,0.211,0.204]
|
COD
|
2015623
|
C2H12BI3N2
|
data_[B2H24C4I6N4]
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
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.3387]
_cell_length_b [7.1393]
_cell_length_c [9.4837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BH12C2I3N2]
_chemical_formula_sum '[B2 H24 C4 I6 N4]'
_cell_volume [555.6981]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.1311 0.2500 0.7365 1.0
H H1 4 0.0590 0.1160 0.7000 1.0
H H2 4 0.0780 0.1320 0.9830 1.0
H H3 4 0.0960 0.1340 0.4380 1.0
H H4 4 0.3020 0.1620 0.9510 1.0
H H5 4 0.3140 0.1500 0.6920 1.0
H H6 2 0.1910 0.2500 0.1277 1.0
H H7 2 0.2240 0.2500 0.4250 1.0
C C8 2 0.1394 0.2500 0.0104 1.0
C C9 2 0.1581 0.2500 0.4803 1.0
I I10 2 0.3268 0.7500 0.0163 1.0
I I11 2 0.3493 0.7500 0.3488 1.0
I I12 2 0.3657 0.7500 0.6576 1.0
N N13 2 0.2427 0.2500 0.9279 1.0
N N14 2 0.2490 0.2500 0.6573 1.0
]
|
[0.24,0.302,0.358,0.561,0.42,0.527,0.49,0.462,0.519,0.691,0.488,0.455,0.183,0.519,0.762,0.738,0.706,0.568,0.874,0.691,1.0,0.819,0.658,0.552,0.518,0.483,0.455,0.45,0.432,0.429,0.389,0.386,0.372,0.367,0.334,0.327,0.298,0.274,0.268,0.265]
|
COD
|
2008837
|
C17H18OS2
|
data_[H72C68S8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [8.2451]
_cell_length_b [19.1266]
_cell_length_c [10.0462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [H18C17S2O]
_chemical_formula_sum '[H72 C68 S8 O4]'
_cell_volume [1584.2931]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0064 0.4316 0.2304 1.0
H H1 8 0.0262 0.3175 0.2985 1.0
H H2 8 0.0764 0.1303 0.0533 1.0
H H3 8 0.0913 0.0530 0.8089 1.0
H H4 8 0.1294 0.1649 0.9150 1.0
H H5 8 0.1372 0.4700 0.0403 1.0
H H6 8 0.1865 0.2379 0.1792 1.0
H H7 8 0.1883 0.7760 0.9822 1.0
H H8 8 0.2384 0.1048 0.9803 1.0
C C9 8 0.0293 0.0657 0.8909 1.0
C C10 8 0.0696 0.6003 0.6799 1.0
C C11 8 0.0819 0.3323 0.2207 1.0
C C12 8 0.1273 0.1215 0.9668 1.0
C C13 8 0.1465 0.4226 0.0674 1.0
C C14 8 0.1747 0.2848 0.1498 1.0
C C15 8 0.2393 0.3753 0.9923 1.0
C C16 8 0.2495 0.1918 0.5337 1.0
C C17 4 0.0000 0.0000 0.4689 1.0
S S18 8 0.1722 0.0967 0.3392 1.0
O O19 4 0.0000 0.0000 0.0901 1.0
]
|
[0.534,0.236,0.348,0.186,0.264,0.368,0.348,0.839,0.319,0.533,0.932,0.548,0.415,0.375,0.537,0.657,0.186,0.854,0.736,0.488,1.0,0.856,0.824,0.657,0.642,0.64,0.631,0.594,0.541,0.518,0.489,0.476,0.455,0.455,0.436,0.38,0.371,0.361,0.359,0.349]
|
COD
|
2222176
|
C7H8N2S
|
data_[H32C28S4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1321]
_cell_length_b [11.5663]
_cell_length_c [10.0098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7SN2]
_chemical_formula_sum '[H32 C28 S4 N8]'
_cell_volume [709.9496]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0580 0.2314 0.4125 1.0
H H1 4 0.0643 0.5409 0.3752 1.0
H H2 4 0.1723 0.5620 0.1596 1.0
H H3 4 0.2425 0.6389 0.4089 1.0
H H4 4 0.2448 0.5101 0.8520 1.0
H H5 4 0.2848 0.6856 0.1897 1.0
H H6 4 0.3354 0.5100 0.6161 1.0
H H7 4 0.3524 0.1382 0.9360 1.0
C C8 4 0.1100 0.6213 0.3560 1.0
C C9 4 0.1427 0.2395 0.2255 1.0
C C10 4 0.1542 0.6372 0.2054 1.0
C C11 4 0.3262 0.1807 0.7359 1.0
C C12 4 0.3606 0.5538 0.8143 1.0
C C13 4 0.4089 0.1273 0.8486 1.0
C C14 4 0.4116 0.5540 0.6813 1.0
S S15 4 0.4698 0.1416 0.5951 1.0
N N16 4 0.0459 0.1962 0.3375 1.0
N N17 4 0.0671 0.2034 0.1114 1.0
]
|
[0.268,0.269,0.35,0.17,0.477,0.609,0.453,0.343,0.323,0.636,0.696,0.255,0.398,0.921,0.197,0.339,0.363,0.432,0.671,0.753,1.0,0.934,0.528,0.524,0.433,0.426,0.393,0.379,0.351,0.294,0.269,0.259,0.255,0.255,0.247,0.245,0.242,0.237,0.212,0.196]
|
COD
|
2200458
|
C4H7NO2S
|
data_[H28C16S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.6733]
_cell_length_b [9.9375]
_cell_length_c [9.9407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C4SNO2]
_chemical_formula_sum '[H28 C16 S4 N4 O8]'
_cell_volume [560.4409]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0030 0.3374 0.6780 1.0
H H1 4 0.0619 0.9068 0.6251 1.0
H H2 4 0.0659 0.4643 0.1637 1.0
H H3 4 0.1142 0.7075 0.7605 1.0
H H4 4 0.1858 0.9329 0.1311 1.0
H H5 4 0.2077 0.9451 0.3585 1.0
H H6 4 0.2293 0.8277 0.5909 1.0
C C7 4 0.0883 0.0025 0.3185 1.0
C C8 4 0.0948 0.5621 0.4090 1.0
C C9 4 0.1292 0.0185 0.1680 1.0
C C10 4 0.1372 0.8025 0.7783 1.0
S S11 4 0.1089 0.1724 0.3830 1.0
N N12 4 0.1835 0.8767 0.6503 1.0
O O13 4 0.0738 0.6557 0.4904 1.0
O O14 4 0.2233 0.5044 0.8839 1.0
]
|
[0.222,0.401,0.616,0.361,0.365,0.454,0.454,0.223,0.223,0.347,0.264,0.264,0.347,0.361,0.283,0.283,0.2,0.539,0.539,0.315,1.0,0.91,0.738,0.691,0.648,0.46,0.456,0.442,0.438,0.436,0.424,0.416,0.372,0.345,0.34,0.339,0.335,0.328,0.327,0.296]
|
COD
|
2223409
|
C18H16N6
|
data_[H32C36N12]
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 [16.5900]
_cell_length_b [5.3646]
_cell_length_c [8.8009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8(C3N)3]
_chemical_formula_sum '[H32 C36 N12]'
_cell_volume [782.4828]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0428 0.7142 0.8374 1.0
H H1 4 0.0733 0.1827 0.5945 1.0
H H2 4 0.1732 0.7473 0.7638 1.0
H H3 4 0.2025 0.1471 0.5165 1.0
H H4 4 0.2927 0.2410 0.7817 1.0
H H5 4 0.2979 0.5479 0.2576 1.0
H H6 4 0.4042 0.1071 0.4713 1.0
H H7 4 0.4352 0.7001 0.7113 1.0
C C8 4 0.0424 0.0103 0.9755 1.0
C C9 4 0.0748 0.6559 0.3758 1.0
C C10 4 0.0926 0.2005 0.0269 1.0
C C11 4 0.1535 0.6357 0.3306 1.0
C C12 4 0.1707 0.2211 0.9804 1.0
C C13 4 0.2024 0.0527 0.8827 1.0
C C14 4 0.2875 0.0809 0.8315 1.0
C C15 4 0.3995 0.2326 0.0101 1.0
C C16 4 0.4151 0.5892 0.6378 1.0
N N17 4 0.3475 0.0639 0.9564 1.0
N N18 4 0.3568 0.6499 0.5390 1.0
N N19 4 0.4437 0.1442 0.1256 1.0
]
|
[0.129,0.119,0.791,0.39,0.581,0.779,0.409,0.249,0.584,0.594,0.39,0.219,0.793,0.612,0.219,0.225,0.479,0.394,0.649,0.225,1.0,0.563,0.521,0.465,0.407,0.374,0.242,0.217,0.217,0.2,0.15,0.145,0.136,0.107,0.101,0.098,0.089,0.086,0.067,0.064]
|
COD
|
1545567
|
C9H7NO2
|
data_[H28C36N4O8]
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 [7.8114]
_cell_length_b [3.8832]
_cell_length_c [24.3849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C9NO2]
_chemical_formula_sum '[H28 C36 N4 O8]'
_cell_volume [729.7688]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0848 0.0730 0.2339 1.0
H H1 4 0.1230 0.7060 0.0316 1.0
H H2 4 0.3645 0.1911 0.7449 1.0
H H3 4 0.3767 0.1447 0.0342 1.0
H H4 4 0.4472 0.6828 0.4224 1.0
H H5 4 0.4763 0.6915 0.5606 1.0
H H6 4 0.4796 0.6951 0.8281 1.0
C C7 4 0.0687 0.1320 0.4270 1.0
C C8 4 0.0811 0.5735 0.6530 1.0
C C9 4 0.0824 0.2489 0.3666 1.0
C C10 4 0.1495 0.0703 0.2041 1.0
C C11 4 0.1787 0.5796 0.6097 1.0
C C12 4 0.3146 0.2094 0.2104 1.0
C C13 4 0.3439 0.0583 0.1147 1.0
C C14 4 0.4080 0.2045 0.1665 1.0
C C15 4 0.4463 0.0477 0.0677 1.0
N N16 4 0.0849 0.7482 0.5626 1.0
O O17 4 0.1761 0.5390 0.9575 1.0
O O18 4 0.2059 0.1882 0.3440 1.0
]
|
[0.319,0.303,0.34,0.387,0.548,0.845,0.455,0.845,0.19,0.495,0.581,0.415,0.291,0.661,0.33,0.599,0.824,0.283,0.54,0.296,1.0,0.592,0.288,0.276,0.273,0.248,0.219,0.219,0.202,0.182,0.167,0.148,0.145,0.141,0.134,0.122,0.116,0.109,0.106,0.094]
|
COD
|
1546672
|
C7H8N2O2
|
data_[H16C14N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [3.8872]
_cell_length_b [6.8386]
_cell_length_c [13.6279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H8C7(NO)2]
_chemical_formula_sum '[H16 C14 N4 O4]'
_cell_volume [361.6687]
_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 0.0271 0.4849 0.1340 1.0
H H1 2 0.0525 0.6642 0.2816 1.0
H H2 2 0.0660 0.6238 0.0407 1.0
H H3 2 0.2383 0.9115 0.4685 1.0
H H4 2 0.2996 0.0283 0.9397 1.0
H H5 2 0.3093 0.0361 0.5669 1.0
H H6 2 0.3852 0.4136 0.4775 1.0
H H7 2 0.4534 0.1639 0.1327 1.0
C C8 2 0.0722 0.2702 0.7482 1.0
C C9 2 0.0880 0.0836 0.9085 1.0
C C10 2 0.1754 0.2572 0.8482 1.0
C C11 2 0.3192 0.5692 0.7388 1.0
C C12 2 0.3671 0.9159 0.5324 1.0
C C13 2 0.4125 0.7469 0.6820 1.0
C C14 2 0.4222 0.5576 0.8377 1.0
N N15 2 0.1414 0.4246 0.6931 1.0
N N16 2 0.3528 0.4025 0.8929 1.0
O O17 2 0.2766 0.7477 0.5905 1.0
O O18 2 0.4066 0.3742 0.2824 1.0
]
|
[0.299,0.299,0.269,0.321,0.321,0.204,0.204,0.365,0.261,0.494,0.494,0.519,0.945,0.945,0.486,0.486,0.984,0.984,0.471,0.471,1.0,0.998,0.916,0.91,0.909,0.503,0.497,0.419,0.316,0.295,0.293,0.247,0.239,0.237,0.22,0.218,0.207,0.204,0.191,0.191]
|
COD
|
2218956
|
C6H6IKO4S
|
data_[K4H24C24S4I4O16]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.8993]
_cell_length_b [9.0678]
_cell_length_c [8.1654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH6C6SIO4]
_chemical_formula_sum '[K4 H24 C24 S4 I4 O16]'
_cell_volume [1028.3345]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0175 0.2078 0.4772 1.0
H H1 4 0.0721 0.0252 0.6706 1.0
H H2 4 0.1398 0.5172 0.2494 1.0
H H3 4 0.2331 0.7062 0.8890 1.0
H H4 4 0.3909 0.7444 0.9737 1.0
H H5 4 0.4768 0.0559 0.1559 1.0
H H6 4 0.4879 0.1126 0.6404 1.0
C C7 4 0.2582 0.5494 0.7203 1.0
C C8 4 0.2817 0.6523 0.8416 1.0
C C9 4 0.3324 0.0291 0.1507 1.0
C C10 4 0.3762 0.6753 0.8924 1.0
C C11 4 0.4274 0.0039 0.2031 1.0
C C12 4 0.4485 0.5972 0.8240 1.0
S S13 4 0.1344 0.5215 0.6654 1.0
I I14 4 0.3106 0.1856 0.9638 1.0
O O15 4 0.0822 0.6239 0.7625 1.0
O O16 4 0.1159 0.1297 0.2066 1.0
O O17 4 0.1225 0.5527 0.4923 1.0
O O18 4 0.1268 0.5113 0.1461 1.0
]
|
[0.388,0.429,0.626,0.286,0.26,0.506,0.522,0.315,0.419,0.26,0.366,0.213,0.466,0.333,0.919,0.79,0.399,0.728,0.521,0.41,1.0,0.687,0.558,0.503,0.5,0.398,0.393,0.363,0.357,0.34,0.339,0.332,0.331,0.318,0.282,0.28,0.252,0.251,0.248,0.242]
|
COD
|
2212533
|
C10H10Cl4N2Pd
|
data_[H20Pd2C20N4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3996]
_cell_length_b [11.7540]
_cell_length_c [6.7180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.5875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H10PdC10(NCl2)2]
_chemical_formula_sum '[H20 Pd2 C20 N4 Cl8]'
_cell_volume [632.8508]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0583 0.3314 0.6913 1.0
H H1 8 0.2050 0.3349 0.1293 1.0
H H2 4 0.2340 0.0000 0.6760 1.0
Pd Pd3 2 0.0000 0.0000 0.0000 1.0
C C4 8 0.0884 0.4007 0.7772 1.0
C C5 8 0.1754 0.4028 0.0384 1.0
C C6 4 0.0456 0.5000 0.6421 1.0
N N7 4 0.2171 0.5000 0.1605 1.0
Cl Cl8 8 0.1075 0.1380 0.3102 1.0
]
|
[0.531,0.535,0.937,0.937,0.299,0.426,0.685,0.519,0.853,0.298,0.808,0.621,0.301,0.615,0.981,0.299,0.298,0.583,0.426,0.521,1.0,0.487,0.454,0.356,0.334,0.294,0.254,0.243,0.233,0.204,0.203,0.187,0.177,0.166,0.165,0.164,0.152,0.144,0.137,0.132]
|
COD
|
2238358
|
C7H7IN2
|
data_[H56C56I8N16]
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 [Pbca]
_cell_length_a [8.6979]
_cell_length_b [18.0730]
_cell_length_c [10.1474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C7IN2]
_chemical_formula_sum '[H56 C56 I8 N16]'
_cell_volume [1595.1423]
_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 0.0091 0.1973 0.1593 1.0
H H1 8 0.0284 0.2448 0.0590 1.0
H H2 8 0.0346 0.0643 0.7054 1.0
H H3 8 0.1504 0.1900 0.0870 1.0
H H4 8 0.1627 0.0115 0.2146 1.0
H H5 8 0.1758 0.6071 0.3748 1.0
H H6 8 0.2289 0.0113 0.5084 1.0
C C7 8 0.0069 0.5726 0.7093 1.0
C C8 8 0.0120 0.6409 0.5045 1.0
C C9 8 0.0503 0.1295 0.8697 1.0
C C10 8 0.1252 0.5281 0.6621 1.0
C C11 8 0.1321 0.5980 0.4591 1.0
C C12 8 0.1683 0.1781 0.8207 1.0
C C13 8 0.1886 0.5412 0.5388 1.0
I I14 8 0.0548 0.6368 0.0882 1.0
N N15 8 0.0512 0.1989 0.0805 1.0
N N16 8 0.2393 0.7182 0.7834 1.0
]
|
[0.36,0.293,0.218,0.194,0.484,0.565,0.373,0.371,0.523,0.412,0.669,0.333,0.674,0.415,0.253,0.55,0.651,0.713,0.803,0.297,1.0,0.877,0.852,0.718,0.609,0.603,0.571,0.546,0.517,0.503,0.498,0.482,0.462,0.439,0.431,0.425,0.405,0.397,0.393,0.39]
|
COD
|
2202935
|
C4H14CoO8
|
data_[Co2H28C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7744]
_cell_length_b [11.8425]
_cell_length_c [8.2904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH14(CO2)4]
_chemical_formula_sum '[Co2 H28 C8 O16]'
_cell_volume [468.0415]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.2140 0.1293 0.7835 1.0
H H2 4 0.2230 0.1168 0.2040 1.0
H H3 4 0.2370 0.5859 0.9487 1.0
H H4 4 0.2440 0.6408 0.1130 1.0
H H5 4 0.4050 0.0272 0.2075 1.0
H H6 4 0.4090 0.1183 0.9005 1.0
H H7 4 0.4800 0.6614 0.0043 1.0
C C8 4 0.1374 0.7451 0.4430 1.0
C C9 4 0.2889 0.6520 0.0070 1.0
O O10 4 0.0777 0.2437 0.6496 1.0
O O11 4 0.2336 0.6491 0.4892 1.0
O O12 4 0.2413 0.0474 0.2062 1.0
O O13 4 0.2836 0.0824 0.8522 1.0
]
|
[0.287,0.145,0.352,0.543,0.207,0.676,0.528,0.166,0.845,0.505,0.777,0.668,0.51,0.55,0.503,0.417,0.591,0.514,0.248,0.65,1.0,0.794,0.675,0.661,0.647,0.601,0.558,0.557,0.518,0.487,0.465,0.44,0.434,0.433,0.413,0.408,0.405,0.368,0.362,0.357]
|
COD
|
2206166
|
C5H7N7S
|
data_[H56C40S8N56]
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 [Pbca]
_cell_length_a [7.3222]
_cell_length_b [20.0480]
_cell_length_c [11.5192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C5SN7]
_chemical_formula_sum '[H56 C40 S8 N56]'
_cell_volume [1690.9663]
_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 0.0032 0.5302 0.3248 1.0
H H1 8 0.0290 0.7232 0.8405 1.0
H H2 8 0.0514 0.5980 0.5160 1.0
H H3 8 0.0755 0.6750 0.4971 1.0
H H4 8 0.0814 0.1770 0.3844 1.0
H H5 8 0.1570 0.5252 0.0350 1.0
H H6 8 0.1690 0.5110 0.9133 1.0
C C7 8 0.0046 0.1374 0.0176 1.0
C C8 8 0.0160 0.0726 0.2055 1.0
C C9 8 0.0467 0.6274 0.8810 1.0
C C10 8 0.0616 0.1528 0.3167 1.0
C C11 8 0.1834 0.1495 0.9602 1.0
S S12 8 0.1371 0.0880 0.6711 1.0
N N13 8 0.0227 0.1280 0.1426 1.0
N N14 8 0.0401 0.0857 0.3168 1.0
N N15 8 0.0526 0.1812 0.2140 1.0
N N16 8 0.0914 0.6921 0.8743 1.0
N N17 8 0.1918 0.6006 0.9389 1.0
N N18 8 0.2217 0.5331 0.9663 1.0
N N19 8 0.2419 0.2068 0.9229 1.0
]
|
[0.196,0.421,0.56,0.321,0.239,0.261,0.288,0.171,0.43,0.87,0.226,0.187,0.465,0.677,0.421,0.354,0.421,0.486,0.283,0.502,1.0,0.4,0.398,0.334,0.288,0.246,0.203,0.17,0.159,0.149,0.134,0.129,0.122,0.113,0.113,0.11,0.105,0.097,0.096,0.095]
|
COD
|
2225399
|
Al2O18P6
|
data_[Al4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0931]
_cell_length_b [15.0676]
_cell_length_c [8.2016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al(PO3)3]
_chemical_formula_sum '[Al4 P12 O36]'
_cell_volume [726.7510]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.3845 0.6383 0.6231 1.0
P P1 4 0.0850 0.1130 0.7906 1.0
P P2 4 0.2985 0.6626 0.9829 1.0
P P3 4 0.3548 0.5443 0.2813 1.0
O O4 4 0.0347 0.6522 0.8915 1.0
O O5 4 0.0766 0.6148 0.6026 1.0
O O6 4 0.1263 0.0123 0.7461 1.0
O O7 4 0.3051 0.1585 0.8546 1.0
O O8 4 0.3245 0.7415 0.0920 1.0
O O9 4 0.3347 0.6216 0.3883 1.0
O O10 4 0.3491 0.5760 0.0967 1.0
O O11 4 0.4344 0.6544 0.8585 1.0
O O12 4 0.4448 0.5150 0.6608 1.0
]
|
[0.514,0.509,0.391,0.233,0.312,0.282,0.797,0.587,0.502,0.602,0.27,0.581,0.433,0.692,0.702,0.681,0.857,0.717,0.92,0.424,1.0,0.955,0.704,0.588,0.576,0.557,0.54,0.533,0.491,0.475,0.46,0.433,0.431,0.43,0.412,0.4,0.369,0.362,0.358,0.356]
|
COD
|
2009336
|
C10H10O
|
data_[H80C80O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.8560]
_cell_length_b [9.3490]
_cell_length_c [19.7780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H10C10O]
_chemical_formula_sum '[H80 C80 O8]'
_cell_volume [1637.5144]
_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 0.0121 0.1357 0.3814 1.0
H H1 8 0.0271 0.7476 0.8797 1.0
H H2 8 0.0553 0.6866 0.0121 1.0
H H3 8 0.0713 0.0609 0.2722 1.0
H H4 8 0.0768 0.1119 0.7822 1.0
H H5 8 0.1051 0.6176 0.4154 1.0
H H6 8 0.1481 0.6285 0.6188 1.0
H H7 8 0.1780 0.6852 0.3486 1.0
H H8 8 0.1817 0.0253 0.0241 1.0
H H9 8 0.2149 0.7099 0.7263 1.0
C C10 8 0.0140 0.5217 0.2054 1.0
C C11 8 0.0499 0.5672 0.1406 1.0
C C12 8 0.1019 0.0811 0.7378 1.0
C C13 8 0.1237 0.7066 0.3905 1.0
C C14 8 0.1512 0.6505 0.9990 1.0
C C15 8 0.1776 0.5124 0.1075 1.0
C C16 8 0.2166 0.6944 0.9332 1.0
C C17 8 0.2247 0.5613 0.0403 1.0
C C18 8 0.2262 0.1381 0.7049 1.0
C C19 8 0.2350 0.5906 0.6405 1.0
O O20 8 0.1581 0.1542 0.9153 1.0
]
|
[0.259,0.223,0.282,0.228,0.252,0.536,0.244,0.523,0.312,0.217,0.244,0.312,0.553,0.3,0.233,0.353,0.583,0.371,0.867,0.455,1.0,0.879,0.798,0.591,0.555,0.549,0.512,0.456,0.442,0.357,0.336,0.325,0.309,0.303,0.287,0.282,0.254,0.244,0.232,0.216]
|
COD
|
2206730
|
C10H10O2S2
|
data_[H40C40S8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.1750]
_cell_length_b [5.3918]
_cell_length_c [9.0831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5C5SO]
_chemical_formula_sum '[H40 C40 S8 O8]'
_cell_volume [1011.3931]
_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 0.0403 0.1558 0.1910 1.0
H H1 8 0.0630 0.4415 0.9777 1.0
H H2 8 0.0691 0.0163 0.8545 1.0
H H3 8 0.1573 0.0546 0.2544 1.0
H H4 8 0.1733 0.4478 0.9574 1.0
C C5 8 0.0325 0.0031 0.7422 1.0
C C6 8 0.0924 0.2394 0.6253 1.0
C C7 8 0.0988 0.4386 0.5293 1.0
C C8 8 0.1462 0.0925 0.6822 1.0
C C9 8 0.1582 0.4389 0.5154 1.0
S S10 8 0.2055 0.1989 0.6184 1.0
O O11 8 0.0354 0.2114 0.6478 1.0
]
|
[0.774,0.469,0.628,0.657,0.945,0.799,0.47,0.856,0.283,0.804,0.386,0.283,0.613,0.874,0.576,0.814,0.655,0.728,0.536,0.624,1.0,0.757,0.677,0.671,0.608,0.556,0.521,0.509,0.485,0.483,0.466,0.443,0.387,0.382,0.369,0.339,0.311,0.293,0.286,0.28]
|
COD
|
2104461
|
BaF4Mn
|
data_[Ba4Mn4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2202]
_cell_length_b [15.1002]
_cell_length_c [6.0001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaMnF4]
_chemical_formula_sum '[Ba4 Mn4 F16]'
_cell_volume [382.3667]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1559 0.9540 1.0
Mn Mn1 4 0.0000 0.4159 -0.0000 1.0
F F2 4 0.0000 0.0812 0.5190 1.0
F F3 4 0.0000 0.2994 0.1981 1.0
F F4 4 0.0000 0.3355 0.7222 1.0
F F5 4 0.0000 0.4632 0.3419 1.0
]
|
[0.632,0.816,0.922,0.868,0.96,0.745,0.632,0.745,0.881,0.565,0.937,0.922,0.553,0.44,0.988,0.848,0.764,0.881,0.523,0.523,1.0,0.927,0.908,0.899,0.884,0.868,0.868,0.858,0.827,0.806,0.804,0.791,0.775,0.775,0.753,0.748,0.746,0.744,0.722,0.697]
|
COD
|
2019750
|
CB2Li2
|
data_[Li4B4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1389]
_cell_length_b [4.1389]
_cell_length_c [7.1055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Li2B2C]
_chemical_formula_sum '[Li4 B4 C2]'
_cell_volume [121.7207]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.7887 1.0
Li Li1 1 0.0000 0.0000 0.5000 1.0
Li Li2 1 0.5000 0.5000 0.5000 1.0
B B3 4 0.2424 0.5000 0.0501 1.0
C C4 2 0.0000 0.5000 0.2184 1.0
]
|
[0.138,0.486,0.443,0.571,0.276,0.849,0.276,0.658,0.658,0.775,0.775,0.771,0.339,0.863,0.863,0.823,0.722,0.238,0.369,0.369,1.0,0.58,0.522,0.452,0.37,0.358,0.343,0.341,0.34,0.324,0.324,0.279,0.276,0.243,0.242,0.23,0.228,0.214,0.168,0.168]
|
COD
|
2104772
|
Bi2Ga4O9
|
data_[Ga16Bi8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1550]
_cell_length_b [11.4900]
_cell_length_c [6.9660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ga4Bi2O9]
_chemical_formula_sum '[Ga16 Bi8 O36]'
_cell_volume [652.7208]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.0082 0.1251 0.9756 1.0
Ga Ga1 4 0.1590 0.7500 0.6413 1.0
Ga Ga2 4 0.2020 0.2500 0.6225 1.0
Bi Bi3 8 0.1675 0.0224 0.3689 1.0
O O4 8 0.0740 0.5110 0.8350 1.0
O O5 8 0.1920 0.6140 0.1720 1.0
O O6 8 0.2170 0.1210 0.1020 1.0
O O7 4 0.0520 0.2500 0.4310 1.0
O O8 4 0.0800 0.2500 0.8410 1.0
O O9 4 0.1230 0.7500 0.8970 1.0
]
|
[0.692,0.355,0.767,0.394,0.583,0.685,0.639,0.331,0.546,0.958,0.613,0.724,0.748,0.818,0.957,0.783,0.448,0.53,0.697,0.946,1.0,0.88,0.873,0.798,0.791,0.725,0.524,0.443,0.42,0.408,0.395,0.385,0.333,0.318,0.298,0.287,0.279,0.266,0.244,0.243]
|
COD
|
2230702
|
C8H10N4NiO6
|
data_[Ni2H20C16N8O12]
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 [P2_1/c]
_cell_length_a [6.6123]
_cell_length_b [12.2670]
_cell_length_c [7.2390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH10C8(N2O3)2]
_chemical_formula_sum '[Ni2 H20 C16 N8 O12]'
_cell_volume [576.2738]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0157 0.0325 0.2312 1.0
H H2 4 0.1260 0.2125 0.3132 1.0
H H3 4 0.1463 0.6578 0.7930 1.0
H H4 4 0.4254 0.0483 0.3241 1.0
H H5 4 0.4644 0.5632 0.8236 1.0
C C6 4 0.0630 0.5954 0.2948 1.0
C C7 4 0.1502 0.7332 0.8071 1.0
C C8 4 0.3134 0.7055 0.3930 1.0
C C9 4 0.4750 0.2319 0.0111 1.0
N N10 4 0.0046 0.1958 0.2536 1.0
N N11 4 0.2563 0.5973 0.3843 1.0
O O12 4 0.3604 0.1517 0.9520 1.0
O O13 4 0.4100 0.5100 0.7616 1.0
O O14 4 0.4160 0.1708 0.4910 1.0
]
|
[0.221,0.449,0.151,0.584,0.305,0.305,0.16,0.958,0.323,0.788,0.711,0.396,0.486,0.716,0.902,0.343,0.541,0.625,0.838,0.358,1.0,0.385,0.342,0.339,0.254,0.234,0.218,0.213,0.211,0.189,0.179,0.177,0.166,0.158,0.145,0.142,0.141,0.131,0.129,0.123]
|
COD
|
2212603
|
C10H8Br10N2Sn
|
data_[Sn8H64C80Br80N16]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [24.5660]
_cell_length_b [24.5660]
_cell_length_c [7.7555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [SnH8C10(Br5N)2]
_chemical_formula_sum '[Sn8 H64 C80 Br80 N16]'
_cell_volume [4680.3539]
_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
[
Sn Sn0 8 0.0994 0.7500 0.6250 1.0
H H1 16 0.0312 0.0903 0.6594 1.0
H H2 16 0.0455 0.1820 0.6909 1.0
H H3 16 0.0595 0.6626 0.1867 1.0
H H4 16 0.1488 0.6723 0.2199 1.0
C C5 16 0.0607 0.1027 0.7233 1.0
C C6 16 0.0661 0.5954 0.0487 1.0
C C7 16 0.0692 0.1572 0.7417 1.0
C C8 16 0.0840 0.6382 0.1383 1.0
C C9 16 0.1125 0.1750 0.8345 1.0
Br Br10 16 0.0096 0.0863 0.2281 1.0
Br Br11 16 0.0264 0.7404 0.8626 1.0
Br Br12 16 0.0999 0.6440 0.5957 1.0
Br Br13 16 0.1295 0.2478 0.8723 1.0
Br Br14 16 0.1747 0.7456 0.8587 1.0
N N15 16 0.1377 0.6455 0.1579 1.0
]
|
[0.227,0.462,0.362,0.859,0.714,0.404,0.475,0.209,0.254,0.343,0.155,0.519,0.736,0.254,0.762,0.941,0.511,0.406,0.853,0.29,1.0,0.963,0.856,0.726,0.6,0.456,0.44,0.321,0.319,0.316,0.298,0.296,0.292,0.283,0.265,0.25,0.249,0.231,0.228,0.225]
|
COD
|
2022935
|
CaF6H4O2Si
|
data_[Ca2Si2H8O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.9661]
_cell_length_b [5.1398]
_cell_length_c [9.9308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CaSiH4(OF3)2]
_chemical_formula_sum '[Ca2 Si2 H8 O4 F12]'
_cell_volume [290.7826]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.4175 0.7500 1.0
Si Si1 2 0.0000 0.0000 0.0000 1.0
H H2 4 0.3780 0.2550 0.3730 1.0
H H3 4 0.4690 0.4830 0.4410 0.49
H H4 4 0.4750 0.4190 0.3180 0.51
O O5 4 0.3884 0.4033 0.3614 1.0
F F6 4 0.0645 0.2669 0.1021 1.0
F F7 4 0.1986 0.0915 0.9176 1.0
F F8 4 0.2042 0.1705 0.6212 1.0
]
|
[0.192,0.749,0.544,0.309,0.57,0.366,0.955,0.443,0.672,0.502,0.583,0.611,0.852,0.583,0.737,0.562,0.638,0.803,0.681,0.901,1.0,0.696,0.695,0.604,0.595,0.444,0.425,0.389,0.38,0.357,0.355,0.353,0.338,0.317,0.304,0.3,0.298,0.275,0.275,0.269]
|
COD
|
2229493
|
AsO5V
|
data_[V4As4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3338]
_cell_length_b [8.2826]
_cell_length_c [8.9609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VAsO5]
_chemical_formula_sum '[V4 As4 O20]'
_cell_volume [333.6406]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1241 0.6711 0.6593 1.0
As As1 4 0.3786 0.2481 0.3423 1.0
O O2 4 0.1082 0.6400 0.1395 1.0
O O3 4 0.1256 0.1177 0.1408 1.0
O O4 4 0.2196 0.1316 0.8917 1.0
O O5 4 0.3470 0.6379 0.9438 1.0
O O6 4 0.4712 0.6336 0.7158 1.0
]
|
[0.313,0.697,0.312,0.285,0.586,0.775,0.843,0.428,0.668,0.445,0.485,0.839,0.858,0.833,0.631,0.858,0.512,0.609,0.647,0.719,1.0,0.884,0.88,0.851,0.821,0.666,0.629,0.505,0.464,0.46,0.441,0.44,0.421,0.4,0.394,0.386,0.381,0.37,0.369,0.345]
|
COD
|
2212847
|
C12H14N2NiO4
|
data_[Ni4H56C48N8O16]
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 [C2/c]
_cell_length_a [19.1100]
_cell_length_b [6.8140]
_cell_length_c [10.3190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH14C12(NO2)2]
_chemical_formula_sum '[Ni4 H56 C48 N8 O16]'
_cell_volume [1265.7584]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.1518 0.7500 1.0
H H1 8 0.0234 0.2565 0.5417 1.0
H H2 8 0.0354 0.4029 0.1818 1.0
H H3 8 0.0924 0.4912 0.9687 1.0
H H4 8 0.1006 0.2878 0.0436 1.0
H H5 8 0.1023 0.4555 0.6967 1.0
H H6 8 0.1717 0.1919 0.6253 1.0
H H7 8 0.2194 0.1337 0.2766 1.0
C C8 8 0.0551 0.4984 0.1336 1.0
C C9 8 0.0680 0.3998 0.0117 1.0
C C10 8 0.1128 0.0383 0.3759 1.0
C C11 8 0.1841 0.1479 0.4407 1.0
C C12 8 0.2030 0.2158 0.5749 1.0
C C13 8 0.2316 0.1809 0.3660 1.0
N N14 8 0.0029 0.3333 0.5915 1.0
O O15 8 0.0564 0.0757 0.4084 1.0
O O16 8 0.1103 0.0922 0.7876 1.0
]
|
[0.96,0.999,0.817,0.959,0.959,0.966,0.903,0.631,0.437,0.27,0.264,0.467,0.961,0.778,0.796,0.483,0.352,0.484,0.563,0.904,1.0,0.739,0.674,0.588,0.55,0.451,0.367,0.354,0.352,0.346,0.341,0.319,0.302,0.296,0.288,0.281,0.281,0.268,0.266,0.261]
|
COD
|
2226620
|
C7H7FN2S
|
data_[H28C28S4N8F4]
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 [9.1384]
_cell_length_b [8.4338]
_cell_length_c [10.5334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7SN2F]
_chemical_formula_sum '[H28 C28 S4 N8 F4]'
_cell_volume [763.8491]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1080 0.2450 0.1668 1.0
H H1 4 0.1126 0.6934 0.1994 1.0
H H2 4 0.1738 0.6745 0.5137 1.0
H H3 4 0.2136 0.1574 0.6118 1.0
H H4 4 0.3572 0.0432 0.3308 1.0
H H5 4 0.3833 0.5995 0.4462 1.0
H H6 4 0.4344 0.0286 0.7406 1.0
C C7 4 0.1005 0.0312 0.6996 1.0
C C8 4 0.2690 0.7314 0.5457 1.0
C C9 4 0.2839 0.6411 0.1328 1.0
C C10 4 0.3922 0.6871 0.5051 1.0
C C11 4 0.4237 0.5576 0.1800 1.0
C C12 4 0.4525 0.1002 0.3613 1.0
C C13 4 0.4715 0.2269 0.4476 1.0
S S14 4 0.0294 0.5359 0.7165 1.0
N N15 4 0.1458 0.1626 0.6543 1.0
N N16 4 0.1584 0.6095 0.1802 1.0
F F17 4 0.3507 0.2301 0.9883 1.0
]
|
[0.231,0.354,0.308,0.544,0.606,0.258,0.329,0.357,0.549,0.63,0.507,0.539,0.304,0.262,0.739,0.588,0.47,0.633,0.527,0.411,1.0,0.784,0.572,0.367,0.301,0.3,0.245,0.22,0.202,0.193,0.189,0.174,0.16,0.158,0.151,0.149,0.128,0.127,0.124,0.12]
|
COD
|
2214075
|
C10H6N4NiO4
|
data_[Ni2H12C20N8O8]
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 [P2_1/c]
_cell_length_a [5.0501]
_cell_length_b [15.3700]
_cell_length_c [7.0704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH6C10(NO)4]
_chemical_formula_sum '[Ni2 H12 C20 N8 O8]'
_cell_volume [525.9319]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.2012 0.7124 0.1755 1.0
H H2 4 0.3187 0.0968 0.9730 1.0
H H3 4 0.4753 0.1966 0.6259 1.0
C C4 4 0.0329 0.5268 0.2227 1.0
C C5 4 0.0334 0.5645 0.7293 1.0
C C6 4 0.1486 0.1187 0.8999 1.0
C C7 4 0.1568 0.7293 0.6837 1.0
C C8 4 0.3507 0.6754 0.8072 1.0
N N9 4 0.0889 0.2017 0.9234 1.0
N N10 4 0.2849 0.5924 0.8293 1.0
O O11 4 0.1700 0.0682 0.3941 1.0
O O12 4 0.2701 0.5547 0.2868 1.0
]
|
[0.241,0.332,0.25,0.292,0.715,0.476,0.448,0.491,0.159,0.875,0.223,0.713,0.86,0.649,0.433,0.808,0.649,0.29,0.601,0.969,1.0,0.614,0.533,0.498,0.404,0.39,0.366,0.265,0.264,0.26,0.246,0.244,0.225,0.194,0.19,0.185,0.183,0.174,0.173,0.164]
|
COD
|
2221242
|
C18H14N4
|
data_[H14C18N4]
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 [4.6843]
_cell_length_b [6.9872]
_cell_length_c [11.6208]
_cell_angle_alpha [78.1470]
_cell_angle_beta [87.4620]
_cell_angle_gamma [74.0810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C9N2]
_chemical_formula_sum '[H14 C18 N4]'
_cell_volume [357.9359]
_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 0.0552 0.6873 0.1416 1.0
H H1 2 0.0765 0.8912 0.6073 1.0
H H2 2 0.1845 0.3047 0.4586 1.0
H H3 2 0.2088 0.5073 0.9224 1.0
H H4 2 0.2243 0.1108 0.0394 1.0
H H5 2 0.3678 0.9576 0.7560 1.0
H H6 2 0.4460 0.9268 0.1202 1.0
C C7 2 0.0275 0.5719 0.1918 1.0
C C8 2 0.0496 0.7753 0.6573 1.0
C C9 2 0.1063 0.3417 0.3826 1.0
C C10 2 0.1286 0.5453 0.8466 1.0
C C11 2 0.1437 0.5158 0.3067 1.0
C C12 2 0.1663 0.7212 0.7716 1.0
C C13 2 0.2999 0.6406 0.3474 1.0
C C14 2 0.3263 0.8515 0.8106 1.0
C C15 2 0.4324 0.0397 0.0543 1.0
N N16 2 0.4094 0.8226 0.9173 1.0
N N17 2 0.4210 0.7438 0.3795 1.0
]
|
[0.329,0.298,0.278,0.301,0.251,0.187,0.33,0.607,0.454,0.645,0.476,0.529,0.955,0.349,0.621,0.957,0.305,0.363,0.884,0.173,1.0,0.851,0.764,0.41,0.325,0.296,0.283,0.267,0.222,0.217,0.217,0.196,0.189,0.179,0.171,0.166,0.166,0.147,0.144,0.136]
|
COD
|
2220281
|
C7H9N3O2
|
data_[H36C28N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9660]
_cell_length_b [8.5310]
_cell_length_c [10.2660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C7N3O2]
_chemical_formula_sum '[H36 C28 N12 O8]'
_cell_volume [781.5279]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0204 0.1508 0.6340 1.0
H H1 4 0.0302 0.5587 0.2665 1.0
H H2 4 0.1440 0.1030 0.2857 1.0
H H3 4 0.1788 0.6241 0.0464 1.0
H H4 4 0.2065 0.5783 0.5818 1.0
H H5 4 0.2831 0.5529 0.9430 1.0
H H6 4 0.3370 0.1820 0.6281 1.0
H H7 4 0.4831 0.5372 0.1787 1.0
H H8 4 0.4929 0.6087 0.7423 1.0
C C9 4 0.0593 0.0365 0.2878 1.0
C C10 4 0.0659 0.5863 0.8658 1.0
C C11 4 0.2024 0.6295 0.9543 1.0
C C12 4 0.2500 0.5858 0.5012 1.0
C C13 4 0.3197 0.0344 0.9387 1.0
C C14 4 0.3517 0.1932 0.9842 1.0
C C15 4 0.3667 0.5373 0.3249 1.0
N N16 4 0.2554 0.7133 0.4272 1.0
N N17 4 0.3269 0.6877 0.3165 1.0
N N18 4 0.4409 0.0340 0.7275 1.0
O O19 4 0.2912 0.2291 0.0938 1.0
O O20 4 0.4285 0.2152 0.4279 1.0
]
|
[0.422,0.624,0.61,0.403,0.47,0.192,0.322,0.257,0.367,0.449,0.647,0.434,0.662,0.731,0.465,0.579,0.74,0.571,0.529,0.786,1.0,0.798,0.775,0.749,0.746,0.742,0.74,0.684,0.651,0.569,0.564,0.545,0.539,0.528,0.513,0.51,0.494,0.485,0.47,0.463]
|
COD
|
2221111
|
C20H16Br4
|
data_[H64C80Br16]
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 [Pbca]
_cell_length_a [8.3819]
_cell_length_b [18.3350]
_cell_length_c [12.1550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H4C5Br]
_chemical_formula_sum '[H64 C80 Br16]'
_cell_volume [1868.0064]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0255 0.5355 0.7280 1.0
H H1 8 0.0754 0.6453 0.4442 1.0
H H2 8 0.1023 0.5438 0.0918 1.0
H H3 8 0.1650 0.6136 0.0256 1.0
H H4 8 0.1774 0.0973 0.8626 1.0
H H5 8 0.1778 0.1391 0.1688 1.0
H H6 8 0.1819 0.0699 0.6423 1.0
H H7 8 0.2228 0.0636 0.2271 1.0
C C8 8 0.0151 0.0575 0.1368 1.0
C C9 8 0.0283 0.0127 0.8316 1.0
C C10 8 0.0885 0.5943 0.4336 1.0
C C11 8 0.1284 0.1610 0.5695 1.0
C C12 8 0.1489 0.0496 0.8859 1.0
C C13 8 0.1819 0.0856 0.1582 1.0
C C14 8 0.1954 0.0955 0.5750 1.0
C C15 8 0.1987 0.5674 0.0610 1.0
C C16 8 0.2118 0.5578 0.4893 1.0
C C17 8 0.2295 0.0178 0.9745 1.0
Br Br18 8 0.0128 0.2002 0.6894 1.0
Br Br19 8 0.1257 0.2207 0.4439 1.0
]
|
[0.49,0.171,0.287,0.515,0.405,0.487,0.215,0.194,0.573,0.42,0.215,0.306,0.702,0.466,0.436,0.245,0.345,0.229,0.83,0.107,1.0,0.968,0.722,0.625,0.557,0.556,0.523,0.513,0.486,0.476,0.472,0.445,0.418,0.414,0.405,0.4,0.371,0.365,0.362,0.358]
|
COD
|
2229952
|
C5H3Cl3N4S
|
data_[H12C20S4N16Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8732]
_cell_length_b [9.4164]
_cell_length_c [17.5729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C5SN4Cl3]
_chemical_formula_sum '[H12 C20 S4 N16 Cl12]'
_cell_volume [925.8814]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1999 0.2430 0.0352 1.0
H H1 4 0.2328 0.1594 0.9599 1.0
H H2 4 0.3710 0.1070 0.0486 1.0
C C3 4 0.1394 0.0096 0.2229 1.0
C C4 4 0.1815 0.5694 0.9430 1.0
C C5 4 0.1818 0.5391 0.8074 1.0
C C6 4 0.3130 0.1903 0.0148 1.0
C C7 4 0.4822 0.7167 0.9841 1.0
S S8 4 0.0012 0.0271 0.3634 1.0
N N9 4 0.2030 0.5959 0.0177 1.0
N N10 4 0.3510 0.6403 0.9191 1.0
N N11 4 0.3552 0.6234 0.8420 1.0
N N12 4 0.3970 0.6915 0.0437 1.0
Cl Cl13 4 0.1729 0.5308 0.3234 1.0
Cl Cl14 4 0.2523 0.6124 0.6673 1.0
Cl Cl15 4 0.2813 0.1762 0.2244 1.0
]
|
[0.459,0.361,0.55,0.317,0.868,0.474,0.527,0.314,0.409,0.656,0.621,0.422,0.248,0.356,0.911,0.688,0.179,0.579,0.292,0.694,1.0,0.948,0.902,0.865,0.812,0.807,0.772,0.767,0.754,0.718,0.66,0.659,0.656,0.618,0.609,0.599,0.595,0.572,0.561,0.558]
|
COD
|
1560917
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.8600]
_cell_length_b [8.7880]
_cell_length_c [8.9070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1006.6128]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2230 0.1899 1.0
P P1 8 0.1649 0.2633 0.5488 1.0
P P2 4 0.0000 0.1853 0.7552 1.0
P P3 4 0.1724 0.5000 0.0000 1.0
P P4 4 0.2020 0.0000 0.0000 1.0
O O5 8 0.0939 0.2851 0.6889 1.0
O O6 8 0.1130 0.2723 0.4043 1.0
O O7 8 0.1171 0.4188 0.1187 1.0
O O8 8 0.1483 0.0872 0.1165 1.0
O O9 8 0.2193 0.1091 0.5865 1.0
O O10 8 0.2475 0.3874 0.5833 1.0
O O11 4 0.0000 0.0309 0.6879 1.0
O O12 4 0.0000 0.2094 0.9195 1.0
]
|
[0.317,0.415,0.221,0.705,0.673,0.477,0.752,0.58,0.989,0.347,0.27,0.341,0.618,0.22,0.572,0.507,0.841,0.581,0.995,0.496,1.0,0.906,0.773,0.772,0.738,0.691,0.631,0.524,0.51,0.396,0.387,0.365,0.363,0.342,0.319,0.296,0.277,0.252,0.247,0.246]
|
COD
|
2230643
|
C11H6N2O2
|
data_[H24C44N8O8]
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 [7.6518]
_cell_length_b [7.2469]
_cell_length_c [15.5197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C11(NO)2]
_chemical_formula_sum '[H24 C44 N8 O8]'
_cell_volume [847.6592]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0189 0.6243 0.7696 1.0
H H1 4 0.0644 0.2335 0.4047 1.0
H H2 4 0.1011 0.1087 0.5454 1.0
H H3 4 0.1134 0.0453 0.1474 1.0
H H4 4 0.3089 0.1516 0.8500 1.0
H H5 4 0.4093 0.6567 0.5632 1.0
C C6 4 0.1370 0.5926 0.7642 1.0
C C7 4 0.1790 0.2299 0.4400 1.0
C C8 4 0.1910 0.0005 0.1975 1.0
C C9 4 0.2008 0.1559 0.5236 1.0
C C10 4 0.3041 0.7191 0.9046 1.0
C C11 4 0.3242 0.2012 0.9075 1.0
C C12 4 0.3683 0.1507 0.5756 1.0
C C13 4 0.3883 0.0694 0.6645 1.0
C C14 4 0.4286 0.5587 0.7874 1.0
C C15 4 0.4854 0.7210 0.9571 1.0
C C16 4 0.4917 0.2048 0.9589 1.0
N N17 4 0.2903 0.6312 0.8225 1.0
N N18 4 0.3731 0.0216 0.2117 1.0
O O19 4 0.1740 0.7168 0.4278 1.0
O O20 4 0.2634 0.0107 0.6959 1.0
]
|
[0.313,0.342,0.663,0.528,0.281,0.136,0.38,0.273,0.293,0.287,0.293,0.434,0.894,0.493,0.514,0.199,0.699,0.814,0.663,0.886,1.0,0.664,0.38,0.344,0.293,0.291,0.282,0.264,0.247,0.235,0.222,0.181,0.174,0.172,0.162,0.144,0.134,0.13,0.119,0.113]
|
COD
|
2017504
|
C4H12CuN10O2
|
data_[Cu2H24C8N20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0452]
_cell_length_b [8.9070]
_cell_length_c [9.0590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH12C4(N5O)2]
_chemical_formula_sum '[Cu2 H24 C8 N20 O4]'
_cell_volume [541.2539]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.2128 0.1851 0.4524 1.0
H H2 4 0.3160 0.2467 0.8357 1.0
H H3 4 0.3176 0.0231 0.9331 1.0
H H4 4 0.3425 0.1101 0.0741 1.0
H H5 4 0.3510 0.6080 0.1500 1.0
H H6 4 0.4840 0.0100 0.6980 1.0
C C7 4 0.0154 0.2077 0.7692 1.0
C C8 4 0.2151 0.2294 0.8866 1.0
N N9 4 0.0614 0.7284 0.3687 1.0
N N10 4 0.1109 0.6100 0.7015 1.0
N N11 4 0.2449 0.7091 0.9255 1.0
N N12 4 0.2583 0.0899 0.9793 1.0
N N13 4 0.2743 0.6130 0.8258 1.0
O O14 4 0.4002 0.5454 0.2238 1.0
]
|
[0.322,0.309,0.147,0.303,0.52,0.363,0.191,0.387,0.159,0.436,0.491,0.448,0.272,0.409,0.398,0.669,0.608,0.487,0.728,0.728,1.0,0.652,0.542,0.479,0.456,0.447,0.422,0.421,0.407,0.388,0.365,0.354,0.346,0.334,0.326,0.313,0.301,0.297,0.289,0.283]
|
COD
|
1560922
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.9800]
_cell_length_b [8.6980]
_cell_length_c [8.9480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1010.2296]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2230 0.3102 1.0
P P1 8 0.1649 0.2634 0.9510 1.0
P P2 4 0.0000 0.1851 0.7449 1.0
P P3 4 0.1724 0.5000 0.5000 1.0
P P4 4 0.2021 0.0000 0.5000 1.0
O O5 8 0.0941 0.2850 0.8118 1.0
O O6 8 0.1131 0.2724 0.0956 1.0
O O7 8 0.1170 0.4189 0.3808 1.0
O O8 8 0.1481 0.0868 0.3832 1.0
O O9 8 0.2189 0.1093 0.9137 1.0
O O10 8 0.2473 0.3873 0.9171 1.0
O O11 4 0.0000 0.0315 0.8119 1.0
O O12 4 0.0000 0.2101 0.5824 1.0
]
|
[0.274,0.418,0.318,0.678,0.478,0.753,0.716,0.583,0.893,0.746,0.345,0.674,0.488,0.571,0.616,0.506,0.339,0.4,0.58,0.414,1.0,0.942,0.934,0.639,0.631,0.536,0.484,0.477,0.445,0.443,0.41,0.39,0.376,0.366,0.325,0.315,0.312,0.3,0.295,0.291]
|
COD
|
2011298
|
B4Ga3HO14Sr3
|
data_[Sr6Ga6B8H2O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9084]
_cell_length_b [13.6795]
_cell_length_c [9.0482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr3Ga3B4HO14]
_chemical_formula_sum '[Sr6 Ga6 B8 H2 O28]'
_cell_volume [585.6837]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.3853 0.0515 0.2957 1.0
Sr Sr1 2 0.4739 0.7500 0.3754 1.0
Ga Ga2 4 0.1620 0.1281 0.8697 1.0
Ga Ga3 2 0.0778 0.7500 0.6909 1.0
B B4 4 0.0043 0.1026 0.5646 1.0
B B5 4 0.2546 0.6213 0.9664 1.0
H H6 4 0.4850 0.2350 0.2250 0.5
O O7 4 0.0533 0.6512 0.8413 1.0
O O8 4 0.1115 0.1531 0.4602 1.0
O O9 4 0.1825 0.5944 0.0994 1.0
O O10 4 0.2001 0.0637 0.6957 1.0
O O11 4 0.2757 0.5923 0.4494 1.0
O O12 4 0.4647 0.1150 0.0366 1.0
O O13 2 0.1280 0.2500 0.7873 1.0
O O14 2 0.4615 0.7500 0.6904 1.0
]
|
[0.429,0.302,0.512,0.38,0.723,0.751,0.456,0.711,0.722,0.429,0.846,0.363,0.358,0.622,0.945,0.83,0.842,0.961,0.522,0.919,1.0,0.567,0.526,0.52,0.487,0.486,0.467,0.45,0.418,0.418,0.414,0.412,0.405,0.404,0.404,0.393,0.38,0.362,0.359,0.344]
|
COD
|
2214284
|
C9H5NO3
|
data_[H20C36N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.0654]
_cell_length_b [18.8003]
_cell_length_c [8.1609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H5C9NO3]
_chemical_formula_sum '[H20 C36 N4 O12]'
_cell_volume [777.1710]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1706 0.3201 0.1032 1.0
H H1 8 0.1779 0.4499 0.1194 1.0
H H2 4 0.0000 0.2391 0.7500 1.0
C C3 8 0.1625 0.0820 0.1671 1.0
C C4 8 0.1879 0.0792 0.6638 1.0
C C5 8 0.1902 0.1514 0.6636 1.0
C C6 4 0.0000 0.0313 0.2500 1.0
C C7 4 0.0000 0.1402 0.2500 1.0
C C8 4 0.0000 0.1882 0.7500 1.0
N N9 4 0.0000 0.0433 0.7500 1.0
O O10 8 0.1529 0.4190 0.5708 1.0
O O11 4 0.0000 0.2039 0.2500 1.0
]
|
[0.104,0.221,0.252,0.229,0.493,0.242,0.408,0.449,0.767,0.545,0.52,0.644,0.661,0.466,0.807,0.537,0.889,0.512,0.92,0.329,1.0,0.851,0.532,0.402,0.301,0.241,0.212,0.212,0.19,0.161,0.143,0.134,0.132,0.113,0.111,0.108,0.091,0.089,0.086,0.084]
|
COD
|
2235797
|
C6H7N3O
|
data_[H28C24N12O4]
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 [14.3483]
_cell_length_b [4.8143]
_cell_length_c [9.6685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C6N3O]
_chemical_formula_sum '[H28 C24 N12 O4]'
_cell_volume [659.2519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0150 0.1210 0.1119 1.0
H H1 4 0.0869 0.2080 0.7190 1.0
H H2 4 0.1808 0.6552 0.2170 1.0
H H3 4 0.2790 0.1654 0.9349 1.0
H H4 4 0.3271 0.6220 0.7570 1.0
H H5 4 0.4816 0.5820 0.6855 1.0
H H6 4 0.4838 0.2100 0.4176 1.0
C C7 4 0.1248 0.2249 0.0373 1.0
C C8 4 0.2147 0.1170 0.5697 1.0
C C9 4 0.2298 0.5994 0.1675 1.0
C C10 4 0.2890 0.1888 0.5018 1.0
C C11 4 0.3159 0.7304 0.1913 1.0
C C12 4 0.3873 0.6424 0.1166 1.0
N N13 4 0.0690 0.2202 0.1345 1.0
N N14 4 0.3741 0.0674 0.5237 1.0
N N15 4 0.4747 0.7402 0.6407 1.0
O O16 4 0.1044 0.0996 0.9237 1.0
]
|
[0.278,0.245,0.248,0.428,0.139,0.248,0.9,0.506,0.206,0.527,0.381,0.945,0.569,0.439,0.323,0.893,0.437,0.701,0.439,0.419,1.0,0.437,0.432,0.422,0.249,0.247,0.208,0.191,0.189,0.157,0.144,0.142,0.13,0.111,0.111,0.103,0.095,0.09,0.08,0.076]
|
COD
|
2227356
|
C6H6N2O2
|
data_[H24C24N8O8]
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 [Pca2_1]
_cell_length_a [15.0090]
_cell_length_b [3.8181]
_cell_length_c [10.6940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H3C3NO]
_chemical_formula_sum '[H24 C24 N8 O8]'
_cell_volume [612.8289]
_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 0.0230 0.5410 0.9220 1.0
H H1 4 0.0461 0.9881 0.7543 1.0
H H2 4 0.1030 0.3620 0.2360 1.0
H H3 4 0.1919 0.1043 0.7711 1.0
H H4 4 0.2084 0.9448 0.1128 1.0
H H5 4 0.2437 0.6775 0.4368 1.0
C C6 4 0.0481 0.7543 0.5795 1.0
C C7 4 0.0843 0.9249 0.6896 1.0
C C8 4 0.1109 0.6683 0.4796 1.0
C C9 4 0.1706 0.9928 0.6998 1.0
C C10 4 0.2028 0.7401 0.4981 1.0
C C11 4 0.2312 0.8973 0.6031 1.0
N N12 4 0.0371 0.3068 0.0828 1.0
N N13 4 0.0761 0.5265 0.3794 1.0
O O14 4 0.0765 0.4598 0.9801 1.0
O O15 4 0.1388 0.4427 0.2905 1.0
]
|
[0.16,0.283,0.542,0.131,0.569,0.533,0.538,0.686,0.275,0.092,0.226,0.602,0.305,0.529,0.635,0.866,0.279,0.539,0.263,0.581,1.0,0.608,0.599,0.47,0.378,0.322,0.311,0.255,0.188,0.184,0.179,0.171,0.165,0.13,0.128,0.124,0.093,0.085,0.085,0.083]
|
COD
|
2226274
|
C9H14ClNO6
|
data_[H56C36N4Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.2301]
_cell_length_b [10.7825]
_cell_length_c [13.8820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C9NClO6]
_chemical_formula_sum '[H56 C36 N4 Cl4 O24]'
_cell_volume [1219.5831]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1085 0.2583 0.5554 1.0
H H1 8 0.1200 0.4090 0.1200 1.0
H H2 8 0.1560 0.3150 0.0780 1.0
H H3 8 0.1638 0.3437 0.6455 1.0
H H4 8 0.2240 0.2664 0.3784 1.0
H H5 8 0.2391 0.0230 0.0024 1.0
H H6 4 0.0000 0.1011 0.2500 1.0
H H7 4 0.0000 0.3210 0.7500 1.0
C C8 8 0.0776 0.0469 0.6817 1.0
C C9 8 0.0800 0.1764 0.6835 1.0
C C10 8 0.1544 0.0320 0.1112 1.0
C C11 8 0.1647 0.2605 0.6209 1.0
C C12 4 0.0000 0.0148 0.2500 1.0
N N13 4 0.0000 0.2326 0.7500 1.0
Cl Cl14 4 0.0000 0.4743 0.2500 1.0
O O15 8 0.1599 0.3871 0.0727 1.0
O O16 8 0.1671 0.1435 0.1240 1.0
O O17 8 0.1999 0.0266 0.5376 1.0
]
|
[0.398,0.736,0.545,0.609,0.63,0.608,0.305,0.481,0.537,0.447,0.649,0.397,0.233,0.447,0.736,0.524,0.437,0.53,0.648,0.629,1.0,0.8,0.735,0.583,0.545,0.537,0.452,0.383,0.352,0.339,0.33,0.284,0.28,0.274,0.266,0.262,0.248,0.245,0.241,0.241]
|
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