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
|
2013568
|
C8H10N2O6
|
data_[H20C16N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5322]
_cell_length_b [9.1505]
_cell_length_c [9.8235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C4NO3]
_chemical_formula_sum '[H20 C16 N4 O12]'
_cell_volume [472.4406]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0944 0.5289 0.1816 1.0
H H1 4 0.1385 0.5774 0.8439 1.0
H H2 4 0.2082 0.6779 0.6347 1.0
H H3 4 0.3709 0.5361 0.6464 1.0
H H4 4 0.4110 0.2210 0.5280 1.0
C C5 4 0.0649 0.0134 0.2987 1.0
C C6 4 0.1656 0.5844 0.4424 1.0
C C7 4 0.2048 0.5785 0.5999 1.0
C C8 4 0.2441 0.1380 0.3599 1.0
N N9 4 0.0172 0.0033 0.1447 1.0
O O10 4 0.3017 0.1464 0.5003 1.0
O O11 4 0.3075 0.6612 0.3969 1.0
O O12 4 0.3192 0.2214 0.2889 1.0
]
|
[0.32,0.287,0.243,0.284,0.372,0.216,0.436,0.554,0.489,0.433,0.385,0.24,0.585,0.576,0.478,0.439,0.443,0.184,0.376,0.544,1.0,0.886,0.65,0.646,0.407,0.311,0.308,0.3,0.275,0.255,0.218,0.213,0.204,0.197,0.19,0.185,0.167,0.16,0.159,0.149]
|
COD
|
2020731
|
Cd23Ce6Te
|
data_[Ce24Cd92Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [14.1632]
_cell_length_b [14.1632]
_cell_length_c [14.1632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ce6Cd23Te]
_chemical_formula_sum '[Ce24 Cd92 Te4]'
_cell_volume [2841.0846]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 24 0.0000 0.0000 0.2807 1.0
Cd Cd1 32 0.1234 0.1234 0.1234 1.0
Cd Cd2 32 0.1671 0.1671 0.3329 1.0
Cd Cd3 24 0.0000 0.2500 0.2500 1.0
Cd Cd4 4 0.0000 0.0000 0.0000 1.0
Te Te5 4 0.0000 0.0000 0.5000 1.0
]
|
[0.573,0.844,0.765,0.365,0.765,0.624,0.549,0.905,0.508,0.917,0.761,0.716,0.905,0.629,0.886,0.47,0.492,0.398,0.905,0.549,1.0,0.367,0.243,0.176,0.164,0.151,0.099,0.09,0.065,0.054,0.042,0.039,0.039,0.034,0.032,0.032,0.031,0.028,0.027,0.024]
|
COD
|
2022917
|
C8H7NO3S
|
data_[H28C32S4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2179]
_cell_length_b [9.5043]
_cell_length_c [13.1573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3578]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8SNO3]
_chemical_formula_sum '[H28 C32 S4 N4 O12]'
_cell_volume [815.6379]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0397 0.0100 0.2398 1.0
H H1 4 0.1074 0.7248 0.0706 1.0
H H2 4 0.1130 0.6724 0.4111 1.0
H H3 4 0.1824 0.2427 0.3933 1.0
H H4 4 0.3642 0.0668 0.5976 1.0
H H5 4 0.4243 0.5952 0.1262 1.0
H H6 4 0.4744 0.1388 0.0218 1.0
C C7 4 0.0051 0.1632 0.0750 1.0
C C8 4 0.0094 0.2252 0.9804 1.0
C C9 4 0.1748 0.0873 0.1497 1.0
C C10 4 0.1823 0.2154 0.9588 1.0
C C11 4 0.3233 0.5329 0.8350 1.0
C C12 4 0.3484 0.0796 0.1280 1.0
C C13 4 0.3542 0.1439 0.0341 1.0
C C14 4 0.4626 0.0021 0.6540 1.0
S S15 4 0.4431 0.0214 0.7825 1.0
N N16 4 0.1641 0.0203 0.2421 1.0
O O17 4 0.2545 0.5421 0.2733 1.0
O O18 4 0.2963 0.5953 0.9086 1.0
O O19 4 0.4792 0.1672 0.8165 1.0
]
|
[0.862,0.433,0.462,0.621,0.297,0.924,0.454,0.324,0.474,0.55,0.871,0.717,0.545,0.466,0.504,0.408,0.514,0.813,0.847,0.552,1.0,0.72,0.719,0.706,0.597,0.592,0.569,0.554,0.517,0.51,0.505,0.488,0.482,0.481,0.472,0.469,0.46,0.458,0.454,0.45]
|
COD
|
2202941
|
C4H8CoN6O4S4
|
data_[Co2C8S8N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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-42_1c]
_cell_length_a [12.2050]
_cell_length_b [12.2050]
_cell_length_c [5.3588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [CoC4S4(N3O2)2]
_chemical_formula_sum '[Co2 C8 S8 N12 O8]'
_cell_volume [798.2577]
_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 0.5000 1.0
C C1 8 0.0714 0.1749 0.1088 1.0
S S2 8 0.1088 0.2525 0.8760 1.0
N N3 8 0.0480 0.1199 0.2804 1.0
N N4 4 0.0000 0.5000 0.4610 1.0
O O5 8 0.1251 0.7057 0.4965 1.0
]
|
[0.5,0.316,0.316,0.161,0.455,0.335,0.455,0.256,0.528,0.375,0.447,0.528,0.631,0.916,0.916,0.258,0.258,0.674,0.256,0.538,1.0,0.872,0.837,0.56,0.513,0.5,0.457,0.407,0.312,0.31,0.305,0.301,0.285,0.283,0.281,0.272,0.268,0.244,0.212,0.207]
|
COD
|
2202158
|
C14H14N4S4
|
data_[H56C56S16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.1000]
_cell_length_b [9.2390]
_cell_length_c [11.2160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C7(SN)2]
_chemical_formula_sum '[H56 C56 S16 N16]'
_cell_volume [1703.1266]
_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 0.0657 0.3419 0.3307 1.0
H H1 8 0.0723 0.2155 0.7813 1.0
H H2 8 0.1320 0.1260 0.4088 1.0
H H3 8 0.1445 0.1261 0.8853 1.0
H H4 8 0.1755 0.2027 0.6651 1.0
H H5 8 0.2409 0.2676 0.3409 1.0
H H6 8 0.2430 0.2916 0.7770 1.0
C C7 8 0.0392 0.2548 0.2977 1.0
C C8 8 0.0403 0.0062 0.7975 1.0
C C9 8 0.0788 0.1252 0.3447 1.0
C C10 8 0.0864 0.1441 0.8508 1.0
C C11 8 0.1177 0.3706 0.0199 1.0
C C12 8 0.1854 0.4083 0.6105 1.0
C C13 8 0.2187 0.2715 0.6845 1.0
S S14 8 0.0602 0.2117 0.9811 1.0
S S15 8 0.1131 0.4892 0.1351 1.0
N N16 8 0.1676 0.4086 0.9701 1.0
N N17 8 0.2069 0.4622 0.5238 1.0
]
|
[0.533,0.445,0.498,0.25,0.485,0.541,0.575,0.34,0.775,0.6,0.44,0.619,0.959,0.5,0.729,0.778,0.669,0.91,0.548,0.923,1.0,0.987,0.974,0.888,0.762,0.649,0.591,0.526,0.464,0.396,0.342,0.305,0.288,0.279,0.278,0.269,0.256,0.249,0.243,0.241]
|
COD
|
4300179
|
C2N3Na
|
data_[Na4C8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [3.5762]
_cell_length_b [14.9458]
_cell_length_c [7.2007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaC2N3]
_chemical_formula_sum '[Na4 C8 N12]'
_cell_volume [345.2681]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3831 0.5878 0.1437 1.0
C C1 4 0.1035 0.0832 0.8442 1.0
C C2 4 0.2155 0.2269 0.9532 1.0
N N3 4 0.0480 0.5269 0.7747 1.0
N N4 4 0.2003 0.1970 0.4430 1.0
N N5 4 0.2784 0.1410 0.9944 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
|
2011346
|
C4H16Cl4CuN6
|
data_[Cu4H64C16N24Cl16]
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 [C2/c]
_cell_length_a [11.3720]
_cell_length_b [8.0420]
_cell_length_c [15.6210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH16C4(N3Cl2)2]
_chemical_formula_sum '[Cu4 H64 C16 N24 Cl16]'
_cell_volume [1381.7726]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.1588 0.2500 1.0
H H1 8 0.0164 0.4777 0.8465 1.0
H H2 8 0.0250 0.2915 0.6657 1.0
H H3 8 0.0372 0.2697 0.9779 1.0
H H4 8 0.1091 0.3397 0.8360 1.0
H H5 8 0.1609 0.3073 0.1147 1.0
H H6 8 0.2019 0.4278 0.4245 1.0
H H7 8 0.2200 0.0997 0.4844 1.0
H H8 8 0.2446 0.0600 0.8698 1.0
C C9 8 0.0412 0.3646 0.8600 1.0
C C10 8 0.1653 0.4248 0.0096 1.0
N N11 8 0.0765 0.3417 0.9554 1.0
N N12 8 0.1976 0.3862 0.0948 1.0
N N13 8 0.2224 0.4536 0.4798 1.0
Cl Cl14 8 0.0062 0.0764 0.1128 1.0
Cl Cl15 8 0.1944 0.2443 0.2910 1.0
]
|
[0.63,0.544,0.505,0.531,0.441,0.413,0.759,0.314,0.896,0.302,0.315,0.784,0.703,0.174,0.556,0.669,0.535,0.809,0.611,0.608,1.0,0.967,0.955,0.811,0.752,0.751,0.701,0.608,0.602,0.555,0.551,0.544,0.515,0.493,0.482,0.476,0.447,0.425,0.414,0.408]
|
COD
|
2209398
|
Cl6InK3
|
data_[K12In4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1880]
_cell_length_b [7.5530]
_cell_length_c [12.7030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3InCl6]
_chemical_formula_sum '[K12 In4 Cl24]'
_cell_volume [1105.9625]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0997 0.0224 0.8622 1.0
K K1 4 0.3143 0.5614 0.7624 1.0
K K2 4 0.3213 0.0689 0.6126 1.0
In In3 2 0.0000 0.0000 0.5000 1.0
In In4 2 0.5000 0.0000 0.0000 1.0
Cl Cl5 4 0.1020 0.2197 0.0938 1.0
Cl Cl6 4 0.1149 0.5105 0.8728 1.0
Cl Cl7 4 0.1358 0.6801 0.1495 1.0
Cl Cl8 4 0.3488 0.2086 0.8931 1.0
Cl Cl9 4 0.3506 0.7053 0.5053 1.0
Cl Cl10 4 0.4994 0.6357 0.3117 1.0
]
|
[0.381,0.653,0.681,0.838,0.316,0.473,0.574,0.42,0.487,0.686,0.898,0.847,0.345,0.392,0.609,0.436,0.64,0.5,0.453,0.699,1.0,0.646,0.557,0.467,0.43,0.409,0.379,0.349,0.337,0.331,0.31,0.305,0.305,0.305,0.301,0.3,0.294,0.286,0.282,0.279]
|
COD
|
1560887
|
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 [12.9610]
_cell_length_b [8.7180]
_cell_length_c [8.9242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1008.3810]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2772 0.6901 1.0
P P1 8 0.1650 0.2365 0.0493 1.0
P P2 4 0.0000 0.3149 0.2552 1.0
P P3 4 0.1720 0.0000 0.5000 1.0
P P4 4 0.2020 0.5000 0.5000 1.0
O O5 8 0.0936 0.2157 0.1880 1.0
O O6 8 0.1128 0.2273 0.9042 1.0
O O7 8 0.1167 0.0808 0.6195 1.0
O O8 8 0.1480 0.4136 0.6168 1.0
O O9 8 0.2191 0.3902 0.0859 1.0
O O10 8 0.2479 0.1132 0.0824 1.0
O O11 4 0.0000 0.2901 0.4181 1.0
O O12 4 0.0000 0.4662 0.1866 1.0
]
|
[0.318,0.417,0.677,0.478,0.753,0.711,0.872,0.345,1.0,0.89,0.572,0.219,0.487,0.401,0.263,0.753,0.594,0.58,0.987,0.507,1.0,0.682,0.658,0.622,0.556,0.522,0.497,0.405,0.395,0.39,0.35,0.35,0.332,0.281,0.273,0.265,0.26,0.245,0.232,0.23]
|
COD
|
2104790
|
C3H7NO2
|
data_[H28C12N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4007]
_cell_length_b [5.5441]
_cell_length_c [11.5870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO2]
_chemical_formula_sum '[H28 C12 N4 O8]'
_cell_volume [346.9382]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0294 0.4773 0.7415 1.0
H H1 4 0.0311 0.1048 0.4301 1.0
H H2 4 0.0555 0.6216 0.1884 1.0
H H3 4 0.0800 0.8160 0.8572 1.0
H H4 4 0.1454 0.0912 0.8517 1.0
H H5 4 0.1487 0.7882 0.1018 1.0
H H6 4 0.1534 0.5078 0.5071 1.0
C C7 4 0.0183 0.9735 0.8383 1.0
C C8 4 0.2004 0.5292 0.5882 1.0
C C9 4 0.2114 0.2134 0.1049 1.0
N N10 4 0.0986 0.6376 0.1147 1.0
O O11 4 0.0167 0.1775 0.1603 1.0
O O12 4 0.1514 0.9488 0.5645 1.0
]
|
[0.378,0.388,0.42,0.42,0.646,0.529,0.529,0.399,0.444,0.364,0.364,0.453,0.411,0.543,0.543,0.431,0.469,0.431,0.799,0.201,1.0,0.961,0.835,0.835,0.652,0.567,0.565,0.561,0.517,0.469,0.463,0.447,0.363,0.356,0.352,0.334,0.326,0.325,0.296,0.268]
|
COD
|
2017447
|
C13H12N4O4
|
data_[H48C52N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.5170]
_cell_length_b [4.0505]
_cell_length_c [16.2220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C13(NO)4]
_chemical_formula_sum '[H48 C52 N16 O16]'
_cell_volume [1270.7554]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2212 0.2103 1.0
H H1 8 0.0402 0.1511 0.6424 1.0
H H2 8 0.0742 0.1381 0.8843 1.0
H H3 8 0.1789 0.3984 0.9450 1.0
H H4 8 0.2148 0.3662 0.2426 1.0
H H5 8 0.2480 0.3678 0.4117 1.0
C C6 8 0.0818 0.2464 0.6973 1.0
C C7 8 0.1017 0.2477 0.7982 1.0
C C8 8 0.1253 0.3901 0.6804 1.0
C C9 8 0.1648 0.3956 0.8771 1.0
C C10 8 0.1871 0.4624 0.2571 1.0
C C11 8 0.2064 0.4637 0.3573 1.0
C C12 4 0.0000 0.0795 0.2500 1.0
N N13 8 0.0616 0.1094 0.8222 1.0
N N14 8 0.1042 0.3838 0.5739 1.0
O O15 8 0.0536 0.2328 0.5070 1.0
O O16 8 0.1385 0.4634 0.0565 1.0
]
|
[0.784,0.641,0.761,0.85,0.249,0.288,0.826,0.154,0.513,0.494,0.884,0.251,0.942,0.776,0.643,0.525,0.27,0.568,0.592,0.495,1.0,0.925,0.591,0.564,0.472,0.267,0.188,0.181,0.111,0.111,0.1,0.079,0.067,0.066,0.06,0.05,0.047,0.045,0.041,0.041]
|
COD
|
2104885
|
C6H24N6O4SZn
|
data_[Zn2H48C12S2N12O7.9999]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.9929]
_cell_length_b [8.9929]
_cell_length_c [9.6101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Zn2H48C12S2N12O7.9999]
_chemical_formula_sum '[Zn2 H48 C12 S2 N12 O7.9999]'
_cell_volume [673.0666]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.3333 0.6667 0.7500 1.0
H H1 12 0.0387 0.1951 0.8598 1.0
H H2 12 0.0400 0.4320 0.8640 1.0
H H3 12 0.0527 0.2929 0.6314 1.0
H H4 12 0.1650 0.4690 0.9620 1.0
C C5 12 0.1428 0.2960 0.8285 1.0
S S6 2 0.3333 0.6667 0.2500 1.0
N N7 12 0.1429 0.4519 0.8742 1.0
O O8 12 0.2101 0.5644 0.3536 0.3333
O O9 12 0.2218 0.5061 0.1825 0.3333
]
|
[0.205,0.494,0.302,0.254,0.219,0.474,0.576,0.474,0.682,0.126,0.445,0.622,0.809,0.599,0.353,0.724,0.622,0.463,0.438,0.397,1.0,0.636,0.636,0.359,0.357,0.253,0.252,0.243,0.242,0.239,0.227,0.222,0.218,0.213,0.203,0.201,0.191,0.19,0.175,0.172]
|
COD
|
2102029
|
C24H24BN
|
data_[B2H48C48N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [11.1208]
_cell_length_b [11.1208]
_cell_length_c [8.0033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [BH24C24N]
_chemical_formula_sum '[B2 H48 C48 N2]'
_cell_volume [989.7857]
_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 0.0000 0.0000 0.0000 1.0
H H1 16 0.0455 0.2280 0.8516 1.0
H H2 16 0.0649 0.3379 0.3653 1.0
H H3 8 0.0491 0.0491 0.4288 1.0
H H4 8 0.2431 0.2431 0.9807 1.0
C C5 16 0.0400 0.1915 0.1931 1.0
C C6 16 0.1020 0.2544 0.3176 1.0
C C7 8 0.0820 0.0820 0.1267 1.0
C C8 8 0.2096 0.2096 0.3811 1.0
N N9 2 0.0000 0.0000 0.5000 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
|
2229717
|
C16H14S4
|
data_[H28C32S8]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1307]
_cell_length_b [8.7407]
_cell_length_c [8.9372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7858]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7(C4S)2]
_chemical_formula_sum '[H28 C32 S8]'
_cell_volume [761.5377]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0137 0.0229 0.3463 1.0
H H1 4 0.1248 0.0323 0.6168 1.0
H H2 4 0.1596 0.5112 0.5327 1.0
H H3 4 0.2552 0.2285 0.0135 1.0
H H4 4 0.3821 0.6924 0.2600 1.0
H H5 4 0.4109 0.2406 0.3649 1.0
H H6 4 0.4733 0.0493 0.7370 1.0
C C7 4 0.0235 0.0365 0.5800 1.0
C C8 4 0.1984 0.7207 0.9030 1.0
C C9 4 0.2236 0.0005 0.9731 1.0
C C10 4 0.2605 0.6259 0.3974 1.0
C C11 4 0.2801 0.1431 0.9613 1.0
C C12 4 0.3552 0.6069 0.3104 1.0
C C13 4 0.3729 0.1615 0.8733 1.0
C C14 4 0.4102 0.0366 0.7975 1.0
S S15 4 0.0314 0.7328 0.9203 1.0
S S16 4 0.2774 0.5604 0.8878 1.0
]
|
[0.399,0.341,0.744,0.459,0.345,0.451,0.232,0.285,0.731,0.628,0.762,0.585,0.828,0.304,0.492,0.916,0.481,0.373,0.345,0.432,1.0,0.43,0.335,0.281,0.268,0.237,0.231,0.213,0.206,0.195,0.194,0.187,0.183,0.173,0.171,0.164,0.157,0.156,0.155,0.153]
|
COD
|
4105973
|
C7H5ClN3Se4
|
data_[H20C28Se16N12Cl4]
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
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [15.6151]
_cell_length_b [15.6151]
_cell_length_c [3.5076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [H5C7Se4N3Cl]
_chemical_formula_sum '[H20 C28 Se16 N12 Cl4]'
_cell_volume [855.2634]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0933 0.6638 0.7210 1.0
H H1 8 0.1514 0.7222 0.1547 1.0
H H2 4 0.0943 0.5943 0.3998 1.0
Se Se3 8 0.0110 0.2304 0.0220 1.0
Se Se4 8 0.0543 0.0954 0.2575 1.0
C C5 8 0.1189 0.2717 0.1626 1.0
C C6 8 0.1762 0.2120 0.3485 1.0
C C7 4 0.1293 0.6293 0.5616 1.0
C C8 4 0.1454 0.3546 0.0869 1.0
C C9 4 0.1875 0.6875 0.3154 1.0
N N10 8 0.1315 0.8407 0.5853 1.0
N N11 4 0.2434 0.7434 0.5381 1.0
Cl Cl12 4 0.0743 0.4257 0.8800 1.0
]
|
[0.598,0.063,0.947,0.944,0.587,0.296,0.922,0.595,0.579,0.919,0.583,0.931,0.583,0.919,0.928,0.289,-100,-100,-100,-100,1.0,0.454,0.348,0.139,0.139,0.118,0.08,0.077,0.068,0.044,0.035,0.033,0.03,0.009,0.002,0.0,-100,-100,-100,-100]
|
COD
|
2200085
|
Eu2O15P4Si
|
data_[Eu4Si2P8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.0560]
_cell_length_b [16.3760]
_cell_length_c [5.5850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Eu2SiP4O15]
_chemical_formula_sum '[Eu4 Si2 P8 O30]'
_cell_volume [645.3415]
_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
[
Eu Eu0 4 0.0889 0.2846 0.8622 1.0
Si Si1 2 0.0000 0.0000 0.4557 1.0
P P2 4 0.0855 0.1689 0.3063 1.0
P P3 4 0.1367 0.4292 0.3589 1.0
O O4 4 0.1000 0.3983 0.1070 0.455
O O5 4 0.1220 0.3684 0.5530 0.455
O O6 2 0.0000 0.5000 0.4110 0.455
O O7 4 0.0651 0.0734 0.2809 1.0
O O8 4 0.0798 0.7931 0.1706 1.0
O O9 4 0.0910 0.1889 0.5690 1.0
O O10 4 0.0930 0.3974 0.6040 0.545
O O11 4 0.1390 0.3722 0.1640 0.545
O O12 4 0.1666 0.9737 0.6321 1.0
O O13 4 0.2413 0.6945 0.8352 1.0
O O14 2 0.0000 0.5000 0.2970 0.545
]
|
[0.383,0.747,0.577,0.287,0.577,0.241,0.429,0.28,0.335,0.738,0.214,0.744,0.76,0.711,0.711,0.356,0.764,0.764,0.848,0.467,1.0,0.583,0.5,0.49,0.483,0.458,0.445,0.438,0.422,0.411,0.38,0.336,0.334,0.307,0.306,0.296,0.276,0.267,0.258,0.25]
|
COD
|
2014807
|
C8H14Br2N2O2
|
data_[H28C16Br4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7065]
_cell_length_b [7.7518]
_cell_length_c [9.3330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C4BrNO]
_chemical_formula_sum '[H28 C16 Br4 N4 O4]'
_cell_volume [595.0375]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0142 0.6743 0.9089 1.0
H H1 4 0.0372 0.2165 0.4491 1.0
H H2 4 0.0621 0.5311 0.3806 1.0
H H3 4 0.1194 0.0630 0.1314 1.0
H H4 4 0.2230 0.7480 0.6790 1.0
H H5 4 0.4767 0.6889 0.2572 1.0
H H6 4 0.4823 0.0467 0.3445 1.0
C C7 4 0.0083 0.0651 0.0625 1.0
C C8 4 0.0342 0.7490 0.4952 1.0
C C9 4 0.3202 0.6918 0.0393 1.0
C C10 4 0.4839 0.6656 0.1575 1.0
Br Br11 4 0.3567 0.1823 0.8798 1.0
N N12 4 0.2009 0.7307 0.0921 1.0
O O13 4 0.3007 0.6707 0.9036 1.0
]
|
[0.341,0.287,0.24,0.385,0.258,0.315,0.341,0.455,0.324,0.394,0.282,0.499,0.603,0.706,0.449,0.224,0.436,0.463,0.557,0.473,1.0,0.988,0.865,0.799,0.769,0.738,0.712,0.653,0.633,0.585,0.5,0.359,0.322,0.321,0.32,0.32,0.297,0.295,0.292,0.287]
|
COD
|
2016719
|
C4H10Cl2CuN2O4
|
data_[Cu4H40C16N8Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.7728]
_cell_length_b [3.9694]
_cell_length_c [15.2240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.1886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH10C4N2(ClO2)2]
_chemical_formula_sum '[Cu4 H40 C16 N8 Cl8 O16]'
_cell_volume [930.1047]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2500 0.2500 0.5000 1.0
H H1 8 0.0207 0.2479 0.1458 1.0
H H2 8 0.0745 0.2841 0.9550 1.0
H H3 8 0.0776 0.4173 0.6890 1.0
H H4 8 0.2085 0.9021 0.1196 1.0
H H5 8 0.2185 0.1948 0.3084 1.0
C C6 8 0.0352 0.4370 0.1193 1.0
C C7 8 0.0773 0.7022 0.5775 1.0
N N8 8 0.0428 0.3700 0.9686 1.0
Cl Cl9 8 0.1344 0.0930 0.8803 1.0
O O10 8 0.1437 0.8801 0.6468 1.0
O O11 8 0.2366 0.7422 0.1146 1.0
]
|
[0.495,0.285,0.957,0.736,0.349,0.278,0.526,0.587,0.853,0.557,0.401,0.19,0.4,0.66,0.822,0.257,0.571,0.781,0.832,0.852,1.0,0.755,0.517,0.421,0.399,0.395,0.34,0.277,0.277,0.271,0.268,0.261,0.244,0.237,0.236,0.224,0.205,0.196,0.195,0.194]
|
COD
|
2105107
|
C3H7NO3
|
data_[H28C12N4O12]
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 [5.5741]
_cell_length_b [8.4360]
_cell_length_c [9.0880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO3]
_chemical_formula_sum '[H28 C12 N4 O12]'
_cell_volume [427.3460]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0272 0.0043 0.0498 1.0
H H1 4 0.0682 0.1653 0.8086 1.0
H H2 4 0.1645 0.0242 0.2919 1.0
H H3 4 0.1946 0.7307 0.9940 1.0
H H4 4 0.2023 0.0472 0.5608 1.0
H H5 4 0.2344 0.2904 0.7674 1.0
H H6 4 0.2465 0.7843 0.4110 1.0
C C7 4 0.1154 0.9203 0.2544 1.0
C C8 4 0.1353 0.9248 0.0891 1.0
C C9 4 0.1421 0.3910 0.1956 1.0
N N10 4 0.2186 0.1998 0.8166 1.0
O O11 4 0.0748 0.7712 0.0304 1.0
O O12 4 0.1773 0.2754 0.1147 1.0
O O13 4 0.2003 0.5222 0.7434 1.0
]
|
[0.348,0.373,0.357,0.321,0.217,0.42,0.392,0.392,0.207,0.457,0.281,0.522,0.522,0.444,0.444,0.488,0.418,0.305,0.305,0.673,1.0,0.596,0.516,0.488,0.383,0.312,0.281,0.276,0.276,0.253,0.249,0.247,0.209,0.183,0.175,0.144,0.137,0.128,0.126,0.126]
|
COD
|
2108437
|
C6H8N10
|
data_[H16C12N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0320]
_cell_length_b [7.7960]
_cell_length_c [10.5310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3N5]
_chemical_formula_sum '[H16 C12 N20]'
_cell_volume [476.2786]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1037 0.5774 0.3064 1.0
H H1 4 0.1847 0.7435 0.7819 1.0
H H2 4 0.2327 0.5622 0.5796 1.0
H H3 4 0.4439 0.0191 0.1742 1.0
C C4 4 0.0918 0.1861 0.3480 1.0
C C5 4 0.2960 0.1674 0.0275 1.0
C C6 4 0.4118 0.0714 0.4834 1.0
N N7 4 0.0854 0.6717 0.2588 1.0
N N8 4 0.1162 0.1688 0.9191 1.0
N N9 4 0.2409 0.0499 0.3758 1.0
N N10 4 0.3279 0.0250 0.1024 1.0
N N11 4 0.4522 0.2064 0.5647 1.0
]
|
[0.255,0.221,0.345,0.323,0.212,0.442,0.444,0.603,0.194,0.467,0.213,0.566,0.908,0.292,0.967,0.272,0.43,0.393,0.467,0.492,1.0,0.816,0.638,0.435,0.313,0.254,0.234,0.199,0.191,0.175,0.172,0.169,0.155,0.15,0.148,0.144,0.143,0.14,0.14,0.135]
|
COD
|
2232769
|
C6H6CuN5
|
data_[Cu2H12C12N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.5222]
_cell_length_b [10.5307]
_cell_length_c [5.5378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CuH6C6N5]
_chemical_formula_sum '[Cu2 H12 C12 N10]'
_cell_volume [438.6715]
_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 0.6225 1.0
H H1 8 0.1062 0.3437 0.2407 1.0
H H2 4 0.0000 0.2363 0.3861 1.0
C C3 4 0.0000 0.2095 0.0270 1.0
C C4 4 0.0000 0.2897 0.2413 1.0
C C5 4 0.1487 0.5000 0.6779 1.0
N N6 4 0.0000 0.1458 0.8598 1.0
N N7 4 0.2154 0.0000 0.4190 1.0
N N8 2 0.0000 0.5000 0.8017 1.0
]
|
[0.359,0.537,0.279,0.751,0.842,0.332,0.263,0.449,0.546,0.429,0.221,0.579,0.565,0.395,0.201,0.701,0.993,0.465,0.821,0.604,1.0,0.904,0.769,0.619,0.599,0.58,0.537,0.393,0.342,0.331,0.309,0.306,0.286,0.282,0.226,0.2,0.199,0.188,0.186,0.177]
|
COD
|
2011553
|
C12H14Br4GeN2
|
data_[Ge2H28C24Br8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
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 [Pmna]
_cell_length_a [7.3600]
_cell_length_b [8.3600]
_cell_length_c [13.5610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GeH14C12(Br2N)2]
_chemical_formula_sum '[Ge2 H28 C24 Br8 N4]'
_cell_volume [834.4029]
_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
[
Ge Ge0 2 0.0000 0.0000 0.0000 1.0
H H1 8 0.1025 0.4196 0.5817 0.5
H H2 8 0.1071 0.4805 0.3757 0.5
H H3 4 0.0000 0.0279 0.2237 1.0
H H4 4 0.0000 0.1328 0.6380 1.0
H H5 4 0.0000 0.3522 0.9503 1.0
H H6 4 0.0000 0.3852 0.5633 0.5
H H7 4 0.0000 0.4361 0.3596 0.5
H H8 4 0.0000 0.4792 0.1840 1.0
C C9 4 0.0000 0.0850 0.7842 1.0
C C10 4 0.0000 0.1803 0.7016 1.0
C C11 4 0.0000 0.3075 0.8859 1.0
C C12 4 0.0000 0.3459 0.7109 1.0
C C13 4 0.0000 0.4082 0.8062 1.0
C C14 4 0.0000 0.4520 0.6218 1.0
Br Br15 8 0.2363 0.1653 0.0749 1.0
N N16 4 0.0000 0.1469 0.8759 1.0
]
|
[0.55,0.451,0.248,0.524,0.323,0.578,0.117,0.357,0.368,0.746,0.424,0.303,0.667,0.476,0.36,0.145,0.532,0.714,0.386,0.443,1.0,0.668,0.553,0.545,0.531,0.453,0.428,0.422,0.419,0.41,0.354,0.351,0.326,0.314,0.313,0.295,0.252,0.247,0.244,0.243]
|
COD
|
2312597
|
C14H10CdN2O10
|
data_[Cd1H10C14N2O10]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9317]
_cell_length_b [5.4410]
_cell_length_c [14.0140]
_cell_angle_alpha [84.2550]
_cell_angle_beta [88.5210]
_cell_angle_gamma [87.5320]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH10C14(NO5)2]
_chemical_formula_sum '[Cd1 H10 C14 N2 O10]'
_cell_volume [373.7197]
_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 0.5000 1.0
H H1 2 0.1666 0.8198 0.7281 1.0
H H2 2 0.2457 0.5376 0.7299 1.0
H H3 2 0.2628 0.8841 0.9596 1.0
H H4 2 0.2945 0.0626 0.5682 1.0
H H5 2 0.4817 0.1055 0.6435 1.0
C C6 2 0.0354 0.3477 0.3725 1.0
C C7 2 0.0693 0.6055 0.1293 1.0
C C8 2 0.0944 0.6578 0.7249 1.0
C C9 2 0.2909 0.5769 0.0555 1.0
C C10 2 0.3002 0.2311 0.1703 1.0
C C11 2 0.3559 0.7338 0.9754 1.0
C C12 2 0.4295 0.3505 0.0795 1.0
N N13 2 0.0889 0.3942 0.1936 1.0
O O14 2 0.1000 0.2292 0.8670 1.0
O O15 2 0.1127 0.7175 0.5556 1.0
O O16 2 0.2744 0.4126 0.3733 1.0
O O17 2 0.3600 0.0373 0.2147 1.0
O O18 2 0.3878 0.1533 0.5968 1.0
]
|
[0.305,0.374,0.43,0.243,0.182,0.342,0.429,0.488,0.501,0.419,0.604,0.242,0.382,0.679,0.202,0.414,0.621,0.461,0.212,0.514,1.0,0.854,0.741,0.631,0.63,0.603,0.579,0.561,0.475,0.449,0.447,0.434,0.42,0.397,0.397,0.364,0.343,0.34,0.338,0.333]
|
COD
|
2104656
|
C3H9NO6S
|
data_[H36C12S4N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0983]
_cell_length_b [6.4885]
_cell_length_c [17.8340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C3SNO6]
_chemical_formula_sum '[H36 C12 S4 N4 O24]'
_cell_volume [589.9544]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0367 0.1640 0.0072 1.0
H H1 4 0.0429 0.4449 0.5014 1.0
H H2 4 0.0762 0.1497 0.3928 1.0
H H3 4 0.1250 0.6960 0.2811 1.0
H H4 4 0.1380 0.8040 0.2143 1.0
H H5 4 0.2190 0.3740 0.2192 1.0
H H6 4 0.2376 0.9983 0.0103 1.0
H H7 4 0.2492 0.8305 0.3974 1.0
H H8 4 0.2493 0.8798 0.8179 1.0
C C9 4 0.1226 0.0553 0.9060 1.0
C C10 4 0.1318 0.6229 0.6288 1.0
C C11 4 0.2431 0.8632 0.8730 1.0
S S12 4 0.0739 0.6328 0.8935 1.0
N N13 4 0.0847 0.0390 0.9885 1.0
O O14 4 0.0791 0.8035 0.2582 1.0
O O15 4 0.0963 0.6054 0.9744 1.0
O O16 4 0.1336 0.5978 0.7006 1.0
O O17 4 0.1867 0.3182 0.0912 1.0
O O18 4 0.1956 0.1632 0.6270 1.0
O O19 4 0.2063 0.4744 0.8529 1.0
]
|
[0.395,0.188,0.619,0.622,0.506,0.455,0.771,0.161,0.624,0.625,0.509,0.223,0.295,0.27,0.368,0.819,0.425,0.201,0.502,0.554,1.0,0.61,0.564,0.492,0.396,0.361,0.354,0.333,0.313,0.237,0.227,0.221,0.216,0.209,0.2,0.176,0.175,0.149,0.148,0.118]
|
COD
|
2204155
|
C10H12CoN2O6S
|
data_[Co4H48C40S4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5240]
_cell_length_b [12.8020]
_cell_length_c [6.6010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH12C10S(NO3)2]
_chemical_formula_sum '[Co4 H48 C40 S4 N8 O24]'
_cell_volume [1280.4765]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.2750 0.7500 1.0
H H1 8 0.0720 0.1043 0.2712 1.0
H H2 8 0.0907 0.4400 0.7890 1.0
H H3 8 0.1006 0.4006 0.6310 1.0
H H4 8 0.2003 0.2188 0.8040 1.0
H H5 8 0.2111 0.4263 0.1663 1.0
H H6 8 0.2241 0.0907 0.3140 1.0
C C7 8 0.0488 0.0515 0.7628 1.0
C C8 8 0.0989 0.0391 0.2782 1.0
C C9 8 0.1744 0.1530 0.7978 1.0
C C10 8 0.1895 0.0309 0.3041 1.0
C C11 8 0.2281 0.0666 0.8151 1.0
S S12 4 0.0000 0.3405 0.2500 1.0
N N13 8 0.0865 0.1471 0.7726 1.0
O O14 8 0.0209 0.2735 0.0852 1.0
O O15 8 0.0767 0.4069 0.3397 1.0
O O16 8 0.0978 0.3872 0.7508 1.0
]
|
[0.201,0.307,0.394,0.554,0.344,0.408,0.321,0.367,0.64,0.755,0.64,0.695,0.659,0.932,0.775,0.718,0.99,0.658,0.875,0.876,1.0,0.455,0.39,0.255,0.2,0.171,0.165,0.165,0.156,0.14,0.14,0.136,0.136,0.124,0.124,0.115,0.107,0.097,0.095,0.094]
|
COD
|
2207777
|
C10H14MgN4O8
|
data_[Mg1H14C10N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3380]
_cell_length_b [7.4680]
_cell_length_c [9.6410]
_cell_angle_alpha [79.2300]
_cell_angle_beta [88.9100]
_cell_angle_gamma [71.9300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgH14C10(NO2)4]
_chemical_formula_sum '[Mg1 H14 C10 N4 O8]'
_cell_volume [358.6266]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0590 0.5680 0.1190 1.0
H H2 2 0.1280 0.7890 0.8700 1.0
H H3 2 0.2220 0.2850 0.4670 1.0
H H4 2 0.2900 0.4100 0.0480 1.0
H H5 2 0.2980 0.3690 0.3220 1.0
H H6 2 0.3090 0.0220 0.0690 1.0
H H7 2 0.3100 0.9080 0.6570 1.0
C C8 2 0.0306 0.9145 0.8101 1.0
C C9 2 0.1353 0.9847 0.6870 1.0
C C10 2 0.2138 0.9778 0.1549 1.0
C C11 2 0.3386 0.8087 0.2487 1.0
C C12 2 0.3899 0.3273 0.7759 1.0
N N13 2 0.0111 0.1470 0.6005 1.0
N N14 2 0.2316 0.7524 0.3671 1.0
O O15 2 0.2412 0.4743 0.1298 1.0
O O16 2 0.2880 0.2871 0.8899 1.0
O O17 2 0.2932 0.4676 0.6781 1.0
O O18 2 0.3335 0.3249 0.4126 1.0
]
|
[0.33,0.275,0.29,0.479,0.505,0.218,0.46,0.158,0.373,0.359,0.548,0.277,0.417,0.574,0.386,0.368,0.393,0.201,0.484,0.686,1.0,0.331,0.26,0.244,0.206,0.201,0.193,0.173,0.144,0.138,0.129,0.122,0.116,0.113,0.109,0.109,0.108,0.107,0.101,0.097]
|
COD
|
2020126
|
Bi2Li3Tb
|
data_[Li3Tb1Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.6165]
_cell_length_b [4.6165]
_cell_length_c [7.3087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li3TbBi2]
_chemical_formula_sum '[Li3 Tb1 Bi2]'
_cell_volume [134.8952]
_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
Tb Tb2 1 0.0000 0.0000 0.0000 1.0
Bi Bi3 2 0.3333 0.6667 0.2449 1.0
]
|
[0.282,0.433,0.554,0.483,0.523,0.723,0.664,0.785,0.369,0.819,0.93,0.697,0.758,0.369,0.579,0.906,0.992,0.744,0.579,0.92,1.0,0.994,0.851,0.836,0.651,0.646,0.625,0.595,0.562,0.499,0.496,0.495,0.444,0.403,0.402,0.365,0.345,0.31,0.284,0.277]
|
COD
|
2105851
|
C3H7NO2
|
data_[H28C12N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.0049]
_cell_length_b [7.5908]
_cell_length_c [7.8880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO2]
_chemical_formula_sum '[H28 C12 N4 O8]'
_cell_volume [359.5508]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0215 0.3846 0.9265 1.0
H H1 4 0.0781 0.6713 0.1290 1.0
H H2 4 0.0905 0.1527 0.5219 1.0
H H3 4 0.0969 0.4783 0.5504 1.0
H H4 4 0.1081 0.3549 0.0966 1.0
H H5 4 0.1134 0.6183 0.4048 1.0
H H6 4 0.1948 0.4248 0.3735 1.0
C C7 4 0.0254 0.0915 0.4260 1.0
C C8 4 0.1838 0.5178 0.4556 1.0
C C9 4 0.2049 0.0427 0.3042 1.0
N N10 4 0.0973 0.4345 0.0124 1.0
O O11 4 0.2022 0.8298 0.7257 1.0
O O12 4 0.2445 0.1157 0.7873 1.0
]
|
[0.328,0.328,0.26,0.511,0.429,0.364,0.414,0.495,0.495,0.635,0.635,0.532,0.797,0.694,0.694,0.619,0.283,0.401,0.401,0.684,1.0,0.997,0.518,0.338,0.334,0.219,0.154,0.137,0.137,0.133,0.131,0.125,0.122,0.105,0.102,0.098,0.094,0.094,0.09,0.083]
|
COD
|
2222057
|
C8H14N8O4
|
data_[H56C32N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5100]
_cell_length_b [12.4270]
_cell_length_c [7.2576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C4(N2O)2]
_chemical_formula_sum '[H56 C32 N32 O16]'
_cell_volume [1300.7817]
_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 0.3837 0.6663 0.5
H H1 8 0.0036 0.4548 0.9865 0.5
H H2 8 0.0069 0.3472 0.5003 1.0
H H3 8 0.0802 0.1963 0.7640 1.0
H H4 8 0.1528 0.4390 0.9684 1.0
H H5 8 0.1596 0.0358 0.7795 1.0
H H6 8 0.1982 0.4657 0.4316 1.0
H H7 8 0.2203 0.1166 0.1500 1.0
C C8 8 0.0478 0.1316 0.7586 1.0
C C9 8 0.0488 0.0634 0.2593 1.0
C C10 8 0.0951 0.0351 0.7676 1.0
C C11 8 0.1063 0.1616 0.2742 1.0
N N12 8 0.0922 0.2539 0.3574 1.0
N N13 8 0.1675 0.3154 0.3379 1.0
N N14 8 0.1885 0.1675 0.2077 1.0
N N15 8 0.2261 0.2643 0.2478 1.0
O O16 8 0.0210 0.3953 0.9439 1.0
O O17 8 0.2052 0.4687 0.9630 1.0
]
|
[0.247,0.209,0.423,0.359,0.368,0.718,0.271,0.359,0.723,0.493,0.334,0.453,0.274,0.425,0.686,0.589,0.203,0.476,0.664,0.412,1.0,0.752,0.694,0.41,0.396,0.381,0.339,0.332,0.327,0.265,0.257,0.255,0.25,0.222,0.179,0.161,0.155,0.155,0.142,0.127]
|
COD
|
2008998
|
C6H12Au2I2N4S2
|
data_[H24Au4C12S4I4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
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 [P2_1/c]
_cell_length_a [6.5401]
_cell_length_b [14.0889]
_cell_length_c [8.1843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6AuC3SIN2]
_chemical_formula_sum '[H24 Au4 C12 S4 I4 N8]'
_cell_volume [743.2252]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0636 0.6417 0.8116 1.0
H H1 4 0.1140 0.2210 0.4760 1.0
H H2 4 0.2122 0.7248 0.9007 1.0
H H3 4 0.2190 0.5240 0.2270 1.0
H H4 4 0.3026 0.5387 0.9331 1.0
H H5 4 0.4197 0.6198 0.0531 1.0
Au Au6 2 0.0000 0.0000 0.0000 1.0
Au Au7 2 0.5000 0.0000 0.0000 1.0
C C8 4 0.0191 0.6174 0.1586 1.0
C C9 4 0.1373 0.6658 0.9193 1.0
C C10 4 0.2829 0.5919 0.0079 1.0
S S11 4 0.1380 0.1114 0.1965 1.0
I I12 4 0.4466 0.1589 0.8481 1.0
N N13 4 0.0072 0.1813 0.4628 1.0
N N14 4 0.1742 0.5606 0.1414 1.0
]
|
[0.428,0.307,0.319,0.777,0.913,0.622,0.339,0.52,0.661,0.573,0.533,0.653,0.494,0.94,0.936,0.426,0.283,0.58,0.375,0.638,1.0,0.885,0.816,0.782,0.683,0.636,0.632,0.622,0.614,0.614,0.578,0.551,0.536,0.513,0.506,0.506,0.462,0.454,0.445,0.441]
|
COD
|
2219235
|
C8H6N2O2
|
data_[H24C32N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8910]
_cell_length_b [5.2810]
_cell_length_c [12.7010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4NO]
_chemical_formula_sum '[H24 C32 N8 O8]'
_cell_volume [720.2515]
_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 0.0866 0.0176 0.7357 1.0
H H1 4 0.0924 0.1158 0.9809 1.0
H H2 4 0.2287 0.6809 0.7956 1.0
H H3 4 0.3943 0.0641 0.2655 1.0
H H4 4 0.4148 0.6810 0.9977 1.0
H H5 4 0.4884 0.5060 0.6179 1.0
C C6 4 0.0702 0.2336 0.6137 1.0
C C7 4 0.2210 0.6016 0.1636 1.0
C C8 4 0.2277 0.1435 0.4991 1.0
C C9 4 0.2655 0.7091 0.7357 1.0
C C10 4 0.2762 0.5579 0.0740 1.0
C C11 4 0.3646 0.5637 0.7176 1.0
C C12 4 0.3772 0.7081 0.0574 1.0
C C13 4 0.4210 0.6050 0.6289 1.0
N N14 4 0.1195 0.0471 0.6800 1.0
N N15 4 0.1252 0.2298 0.0251 1.0
O O16 4 0.0189 0.6345 0.3704 1.0
O O17 4 0.2696 0.2019 0.4191 1.0
]
|
[0.271,0.4,0.427,0.389,0.244,0.499,0.244,0.52,0.674,0.377,0.369,0.601,0.716,0.324,0.328,0.262,0.795,0.775,0.601,0.645,1.0,0.769,0.433,0.354,0.323,0.257,0.197,0.191,0.186,0.169,0.149,0.148,0.129,0.118,0.115,0.112,0.111,0.102,0.094,0.083]
|
COD
|
2107528
|
O3PbTi
|
data_[Ti1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.9503]
_cell_length_b [3.9503]
_cell_length_c [4.0161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TiPbO3]
_chemical_formula_sum '[Ti1 Pb1 O3]'
_cell_volume [62.6707]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.5000 0.5000 0.5230 1.0
Pb Pb1 1 0.0000 0.0000 0.0000 1.0
O O2 2 0.0000 0.5000 0.5630 1.0
O O3 1 0.5000 0.5000 0.0610 1.0
]
|
[0.737,0.632,0.632,0.737,0.744,0.627,0.627,0.938,0.831,0.831,0.844,0.844,0.846,0.938,0.894,0.781,0.881,0.881,0.894,0.796,1.0,0.993,0.902,0.892,0.889,0.878,0.859,0.77,0.763,0.731,0.725,0.674,0.656,0.65,0.555,0.541,0.493,0.484,0.482,0.473]
|
COD
|
2020899
|
C6H8N2
|
data_[H16C12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5031]
_cell_length_b [6.5860]
_cell_length_c [10.5720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3N]
_chemical_formula_sum '[H16 C12 N4]'
_cell_volume [311.4979]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2471 0.6978 0.9658 1.0
H H1 4 0.2664 0.0392 0.0780 1.0
H H2 4 0.2937 0.1498 0.9451 1.0
H H3 4 0.4786 0.1290 0.6081 1.0
C C4 4 0.2346 0.6812 0.2897 1.0
C C5 4 0.3942 0.7459 0.9097 1.0
C C6 4 0.4100 0.0893 0.0209 1.0
N N7 4 0.1132 0.6203 0.1963 1.0
]
|
[0.275,0.267,0.467,0.307,0.394,0.583,0.654,0.321,0.301,0.597,0.24,0.516,0.22,0.409,0.416,0.41,0.176,0.434,0.578,0.82,1.0,0.804,0.768,0.755,0.696,0.54,0.503,0.501,0.432,0.417,0.395,0.31,0.26,0.247,0.236,0.232,0.223,0.217,0.21,0.203]
|
COD
|
2016427
|
C42H36P6
|
data_[P18H108C126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.5330]
_cell_length_b [12.5330]
_cell_length_c [20.7630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [PH6C7]
_chemical_formula_sum '[P18 H108 C126]'
_cell_volume [2824.4300]
_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
[
P P0 18 0.0393 0.1705 0.5261 1.0
H H1 18 0.0025 0.2389 0.6715 1.0
H H2 18 0.0354 0.7830 0.1051 1.0
H H3 18 0.0420 0.2434 0.3885 1.0
H H4 18 0.0594 0.8835 0.7325 1.0
H H5 18 0.0670 0.9029 0.8439 1.0
H H6 18 0.0749 0.2115 0.0002 1.0
C C7 18 0.0056 0.7656 0.2829 1.0
C C8 18 0.0177 0.4188 0.0803 1.0
C C9 18 0.0229 0.4306 0.1470 1.0
C C10 18 0.0283 0.7786 0.1507 1.0
C C11 18 0.0444 0.1251 0.0000 1.0
C C12 18 0.0506 0.1902 0.8191 1.0
C C13 18 0.0619 0.1970 0.7532 1.0
]
|
[0.309,0.422,0.446,0.837,0.638,0.5,0.546,0.799,0.618,0.619,0.819,0.686,0.619,0.672,0.255,0.954,0.412,0.52,0.617,0.382,1.0,0.96,0.692,0.645,0.463,0.333,0.321,0.299,0.294,0.242,0.227,0.21,0.197,0.194,0.172,0.163,0.16,0.157,0.154,0.153]
|
COD
|
2019395
|
C14H10Br2Cu2N4
|
data_[Cu4H20C28Br4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1998]
_cell_length_b [17.7305]
_cell_length_c [6.7135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH5C7BrN2]
_chemical_formula_sum '[Cu4 H20 C28 Br4 N8]'
_cell_volume [772.4475]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1454 0.2309 0.5441 1.0
H H1 4 0.0649 0.5764 0.0597 1.0
H H2 4 0.1835 0.6683 0.7344 1.0
H H3 4 0.2545 0.5026 0.3660 1.0
H H4 4 0.3069 0.0693 0.1826 1.0
H H5 4 0.4922 0.6314 0.9919 1.0
C C6 4 0.0894 0.5945 0.2006 1.0
C C7 4 0.1593 0.6478 0.5962 1.0
C C8 4 0.2059 0.5502 0.3839 1.0
C C9 4 0.2491 0.5773 0.5935 1.0
C C10 4 0.3775 0.5382 0.8015 1.0
C C11 4 0.3848 0.0412 0.3107 1.0
C C12 4 0.4949 0.5784 0.9945 1.0
Br Br13 4 0.3529 0.1853 0.9109 1.0
N N14 4 0.0104 0.6619 0.2153 1.0
N N15 4 0.0435 0.6872 0.4177 1.0
]
|
[0.57,0.343,0.466,0.619,0.562,0.29,0.347,0.766,0.347,0.267,0.939,0.745,0.399,0.421,0.325,0.574,0.894,0.691,0.111,0.729,1.0,0.781,0.689,0.685,0.681,0.681,0.605,0.54,0.521,0.514,0.511,0.507,0.473,0.465,0.44,0.428,0.376,0.362,0.359,0.353]
|
COD
|
2300613
|
B6BrK3O10
|
data_[K9B18Br3O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [10.1252]
_cell_length_b [10.1252]
_cell_length_c [8.8687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [K3B6BrO10]
_chemical_formula_sum '[K9 B18 Br3 O30]'
_cell_volume [787.4044]
_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 9 0.1803 0.3605 0.8830 1.0
B B1 9 0.0871 0.1741 0.5452 1.0
B B2 9 0.1835 0.3670 0.3278 1.0
Br Br3 3 0.0000 0.0000 0.9950 1.0
O O4 18 0.0009 0.2336 0.6246 1.0
O O5 9 0.1103 0.5552 0.0558 1.0
O O6 3 0.0000 0.0000 0.5512 1.0
]
|
[0.394,0.483,0.483,0.825,0.825,0.788,0.912,0.661,0.637,0.472,0.553,0.8,0.853,0.831,0.794,0.883,0.967,0.915,0.878,0.972,1.0,0.683,0.598,0.543,0.534,0.531,0.472,0.414,0.305,0.3,0.268,0.254,0.245,0.237,0.235,0.218,0.202,0.156,0.151,0.133]
|
COD
|
2012917
|
KO5TeV
|
data_[K4V4Te4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3870]
_cell_length_b [11.6150]
_cell_length_c [6.8840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KVTeO5]
_chemical_formula_sum '[K4 V4 Te4 O20]'
_cell_volume [493.0568]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1788 0.6894 0.1649 1.0
V V1 4 0.3392 0.1203 0.5958 1.0
Te Te2 4 0.2425 0.0518 0.1008 1.0
O O3 4 0.1208 0.5907 0.5100 1.0
O O4 4 0.1618 0.1958 0.6764 1.0
O O5 4 0.1900 0.0468 0.3628 1.0
O O6 4 0.4607 0.0150 0.7839 1.0
O O7 4 0.4814 0.7070 0.9537 1.0
]
|
[0.233,0.233,0.322,0.522,0.475,0.661,0.342,0.461,0.53,0.521,0.318,0.485,0.858,0.48,0.994,0.658,0.673,0.85,0.947,0.543,1.0,0.976,0.732,0.642,0.512,0.384,0.382,0.369,0.369,0.369,0.361,0.328,0.305,0.295,0.289,0.28,0.271,0.268,0.268,0.263]
|
COD
|
2211163
|
C16H12N2O2
|
data_[H12C16N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8911]
_cell_length_b [6.7028]
_cell_length_c [8.8707]
_cell_angle_alpha [76.5000]
_cell_angle_beta [71.3300]
_cell_angle_gamma [67.4400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C8NO]
_chemical_formula_sum '[H12 C16 N2 O2]'
_cell_volume [303.9906]
_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 0.0084 0.8417 0.6980 1.0
H H1 2 0.1015 0.5125 0.8526 1.0
H H2 2 0.2689 0.0802 0.4641 1.0
H H3 2 0.3218 0.1082 0.8109 1.0
H H4 2 0.4217 0.7847 0.9818 1.0
H H5 2 0.4395 0.3273 0.4693 1.0
C C6 2 0.0111 0.4542 0.2102 1.0
C C7 2 0.0594 0.8083 0.1019 1.0
C C8 2 0.0634 0.2598 0.3026 1.0
C C9 2 0.1930 0.0645 0.8867 1.0
C C10 2 0.2297 0.2139 0.4004 1.0
C C11 2 0.2528 0.8713 0.9891 1.0
C C12 2 0.2806 0.5703 0.3050 1.0
C C13 2 0.3323 0.3613 0.4027 1.0
N N14 2 0.1202 0.6045 0.2063 1.0
O O15 2 0.3645 0.7134 0.3041 1.0
]
|
[0.269,0.246,0.321,0.34,0.346,0.196,0.519,0.392,0.187,0.393,0.49,0.187,0.646,0.594,0.254,0.595,0.303,0.863,0.237,0.881,1.0,0.945,0.797,0.611,0.429,0.337,0.318,0.304,0.298,0.278,0.271,0.244,0.24,0.228,0.226,0.209,0.194,0.184,0.177,0.168]
|
COD
|
2207389
|
C9H7NO4
|
data_[H28C36N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7756]
_cell_length_b [9.4584]
_cell_length_c [24.5296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C9NO4]
_chemical_formula_sum '[H28 C36 N4 O16]'
_cell_volume [867.5009]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0417 0.1536 0.6105 1.0
H H1 4 0.0505 0.6485 0.4427 1.0
H H2 4 0.0583 0.6583 0.7983 1.0
H H3 4 0.2236 0.0932 0.9570 1.0
H H4 4 0.3713 0.0636 0.8165 1.0
H H5 4 0.4267 0.0206 0.5432 1.0
H H6 4 0.4569 0.2459 0.8743 1.0
C C7 4 0.0384 0.7360 0.8746 1.0
C C8 4 0.0952 0.6455 0.4064 1.0
C C9 4 0.0989 0.7380 0.8205 1.0
C C10 4 0.2190 0.5198 0.3857 1.0
C C11 4 0.2220 0.6376 0.3004 1.0
C C12 4 0.2776 0.1043 0.9214 1.0
C C13 4 0.2853 0.5178 0.3314 1.0
C C14 4 0.3978 0.2302 0.9094 1.0
C C15 4 0.4408 0.1546 0.4493 1.0
N N16 4 0.2917 0.6356 0.2429 1.0
O O17 4 0.1975 0.7370 0.2138 1.0
O O18 4 0.3525 0.1702 0.4959 1.0
O O19 4 0.4305 0.5398 0.0672 1.0
O O20 4 0.4421 0.5337 0.2268 1.0
]
|
[0.306,0.293,0.265,0.291,0.533,0.244,0.212,0.428,0.46,0.548,0.335,0.338,0.16,0.265,0.292,0.193,0.637,0.422,0.357,0.433,1.0,0.607,0.556,0.224,0.212,0.198,0.192,0.172,0.163,0.14,0.136,0.131,0.128,0.12,0.098,0.098,0.086,0.081,0.08,0.08]
|
COD
|
2108884
|
C6H9N3O2
|
data_[H18C12N6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1854]
_cell_length_b [7.3998]
_cell_length_c [9.4976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H9C6N3O2]
_chemical_formula_sum '[H18 C12 N6 O4]'
_cell_volume [360.7221]
_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 0.0030 0.0680 0.0556 1.0
H H1 2 0.0660 0.1420 0.2198 1.0
H H2 2 0.0710 0.6080 0.4137 1.0
H H3 2 0.1630 0.2550 0.0863 1.0
H H4 2 0.2260 0.7750 0.1836 1.0
H H5 2 0.3100 0.9290 0.7187 1.0
H H6 2 0.4060 0.2920 0.4481 1.0
H H7 2 0.4470 0.2980 0.7443 1.0
H H8 2 0.4650 0.6270 0.8093 1.0
C C9 2 0.0768 0.0340 0.5364 1.0
C C10 2 0.2989 0.9169 0.3843 1.0
C C11 2 0.3659 0.8681 0.2403 1.0
C C12 2 0.3828 0.0330 0.1437 1.0
C C13 2 0.4225 0.8712 0.5167 1.0
C C14 2 0.4498 0.9706 0.9981 1.0
N N15 2 0.0811 0.0199 0.3979 1.0
N N16 2 0.1313 0.1334 0.1239 1.0
N N17 2 0.2779 0.9467 0.6123 1.0
O O18 2 0.2639 0.9435 0.9020 1.0
O O19 2 0.3140 0.4452 0.0103 1.0
]
|
[0.267,0.267,0.234,0.234,0.21,0.33,0.33,0.464,0.464,0.339,0.339,0.341,0.341,0.232,0.442,0.268,0.268,0.378,0.373,0.373,1.0,0.979,0.578,0.572,0.326,0.235,0.234,0.23,0.228,0.197,0.196,0.195,0.193,0.18,0.15,0.135,0.134,0.12,0.119,0.118]
|
COD
|
2218222
|
C14H12I2O2
|
data_[H24C28I4O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8616]
_cell_length_b [7.7386]
_cell_length_c [13.7075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7IO]
_chemical_formula_sum '[H24 C28 I4 O4]'
_cell_volume [696.6654]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0122 0.2483 0.5475 1.0
H H1 4 0.2213 0.6116 0.3847 1.0
H H2 4 0.3603 0.1507 0.6783 1.0
H H3 4 0.4270 0.5005 0.3278 1.0
H H4 4 0.4596 0.5277 0.1668 1.0
H H5 4 0.4676 0.1248 0.5927 1.0
C C6 4 0.1081 0.7010 0.4974 1.0
C C7 4 0.1417 0.7112 0.6015 1.0
C C8 4 0.2469 0.6179 0.4573 1.0
C C9 4 0.3157 0.6359 0.6675 1.0
C C10 4 0.4239 0.5431 0.5213 1.0
C C11 4 0.4542 0.5521 0.6269 1.0
C C12 4 0.4713 0.0953 0.6613 1.0
I I13 4 0.0601 0.1467 0.3405 1.0
O O14 4 0.3403 0.6521 0.7701 1.0
]
|
[0.273,0.388,0.451,0.581,0.509,0.593,0.398,0.523,0.521,0.609,0.516,0.637,0.499,0.259,0.665,0.756,0.45,0.49,0.454,0.69,1.0,0.947,0.882,0.846,0.831,0.825,0.802,0.76,0.749,0.737,0.737,0.737,0.728,0.724,0.706,0.691,0.675,0.664,0.657,0.618]
|
COD
|
4031992
|
C4H3N2O2STl
|
data_[Tl4H12C16S4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.2414]
_cell_length_b [3.9444]
_cell_length_c [14.8381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [TlH3C4S(NO)2]
_chemical_formula_sum '[Tl4 H12 C16 S4 N8 O8]'
_cell_volume [648.9993]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.4340 0.2500 1.0
Tl Tl1 2 0.5000 0.0265 0.7500 1.0
H H2 4 0.0905 0.0196 0.4584 1.0
H H3 4 0.2548 0.4701 0.6814 1.0
H H4 4 0.4086 0.3309 0.4567 1.0
C C5 4 0.1549 0.2400 0.5746 1.0
C C6 4 0.2537 0.1390 0.4360 1.0
C C7 4 0.2579 0.4010 0.6245 1.0
C C8 4 0.3590 0.4440 0.5726 1.0
S S9 4 0.2415 0.0079 0.8294 1.0
N N10 4 0.1565 0.1040 0.4897 1.0
N N11 4 0.3512 0.3190 0.4885 1.0
O O12 4 0.0558 0.1828 0.6091 1.0
O O13 4 0.4481 0.4220 0.1074 1.0
]
|
[0.305,0.868,0.393,0.803,0.821,0.393,0.305,0.53,0.67,0.506,0.266,0.506,0.868,0.53,0.24,0.67,0.585,0.637,0.943,0.782,1.0,0.62,0.554,0.549,0.516,0.424,0.34,0.332,0.329,0.314,0.313,0.306,0.295,0.29,0.289,0.282,0.28,0.274,0.271,0.261]
|
COD
|
2108130
|
C7H6O2S
|
data_[H24C28S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8481]
_cell_length_b [5.8986]
_cell_length_c [14.6898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7SO2]
_chemical_formula_sum '[H24 C28 S4 O8]'
_cell_volume [668.9883]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0298 0.1570 0.0554 1.0
H H1 4 0.0787 0.2260 0.3113 1.0
H H2 4 0.1677 0.6160 0.8912 1.0
H H3 4 0.2202 0.6730 0.7096 1.0
H H4 4 0.3520 0.5540 0.4781 1.0
H H5 4 0.4954 0.6900 0.7063 1.0
C C6 4 0.0011 0.6277 0.1659 1.0
C C7 4 0.0581 0.5711 0.8807 1.0
C C8 4 0.0592 0.2094 0.5855 1.0
C C9 4 0.1756 0.6854 0.1792 1.0
C C10 4 0.2358 0.1530 0.5975 1.0
C C11 4 0.2958 0.5468 0.1454 1.0
C C12 4 0.3542 0.1965 0.0575 1.0
S S13 4 0.4839 0.1296 0.3366 1.0
O O14 4 0.2752 0.0392 0.0015 1.0
O O15 4 0.4871 0.7168 0.4249 1.0
]
|
[0.323,0.26,0.7,0.274,0.438,0.532,0.599,0.216,0.602,0.277,0.324,0.336,0.591,0.758,0.84,0.464,0.884,0.472,0.216,0.809,1.0,0.876,0.479,0.378,0.336,0.306,0.249,0.224,0.216,0.209,0.19,0.181,0.17,0.163,0.162,0.162,0.159,0.157,0.15,0.15]
|
COD
|
2215606
|
C10H18O7S2
|
data_[H72C40S8O28]
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 [12.0220]
_cell_length_b [8.3484]
_cell_length_c [14.8940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H18C10S2O7]
_chemical_formula_sum '[H72 C40 S8 O28]'
_cell_volume [1466.8842]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0090 0.3416 0.0931 1.0
H H1 8 0.0334 0.3770 0.8858 1.0
H H2 8 0.0433 0.0853 0.1654 1.0
H H3 8 0.0514 0.1998 0.4670 1.0
H H4 8 0.0860 0.0797 0.3289 1.0
H H5 8 0.1180 0.4519 0.7600 1.0
H H6 8 0.1320 0.2541 0.9170 1.0
H H7 8 0.2120 0.2617 0.7052 1.0
H H8 8 0.2222 0.1626 0.7992 1.0
C C9 8 0.0223 0.1504 0.3304 1.0
C C10 8 0.0489 0.2595 0.4108 1.0
C C11 8 0.1140 0.3592 0.8904 1.0
C C12 8 0.1419 0.3637 0.7968 1.0
C C13 8 0.1972 0.2522 0.7640 1.0
S S14 8 0.1906 0.4932 0.4632 1.0
O O15 8 0.1503 0.4891 0.5474 1.0
O O16 8 0.1598 0.3332 0.4098 1.0
O O17 8 0.1917 0.0152 0.0339 1.0
O O18 4 0.0000 0.2451 0.2500 1.0
]
|
[0.335,0.307,0.338,0.414,0.949,0.193,0.336,0.522,0.134,0.477,0.423,0.504,0.633,0.597,0.29,0.809,0.542,0.535,0.752,0.167,1.0,0.81,0.602,0.54,0.432,0.413,0.388,0.317,0.294,0.25,0.243,0.228,0.212,0.204,0.193,0.184,0.178,0.176,0.167,0.167]
|
COD
|
2104452
|
BaF4Mg
|
data_[Ba4Mg4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1240]
_cell_length_b [14.5010]
_cell_length_c [5.8175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaMgF4]
_chemical_formula_sum '[Ba4 Mg4 F16]'
_cell_volume [347.8950]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1483 0.0362 1.0
Mg Mg1 4 0.0000 0.4143 -0.0000 1.0
F F2 4 0.0000 0.0788 0.4921 1.0
F F3 4 0.0000 0.3044 0.8053 1.0
F F4 4 0.0000 0.3346 0.2653 1.0
F F5 4 0.0000 0.4750 0.6895 1.0
]
|
[0.912,0.583,0.968,0.368,0.956,0.898,0.785,0.875,0.956,0.674,0.674,0.996,0.606,0.9,0.815,0.78,0.899,0.962,0.785,0.962,1.0,0.975,0.94,0.887,0.831,0.817,0.811,0.809,0.807,0.773,0.764,0.763,0.761,0.66,0.657,0.616,0.61,0.609,0.607,0.598]
|
COD
|
2014187
|
B3O6Rb3
|
data_[Rb18B18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.1572]
_cell_length_b [13.1572]
_cell_length_c [7.7434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [RbBO2]
_chemical_formula_sum '[Rb18 B18 O36]'
_cell_volume [1160.8852]
_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 18 0.0000 0.4382 0.2500 1.0
B B1 18 0.0000 0.1092 0.2500 1.0
O O2 18 0.0000 0.1046 0.7500 1.0
O O3 18 0.0000 0.2091 0.2500 1.0
]
|
[0.436,0.992,0.643,0.851,0.842,0.893,0.963,0.6,0.692,0.955,0.943,0.851,0.537,0.75,0.463,0.937,0.6,0.837,0.722,0.401,1.0,0.779,0.708,0.503,0.43,0.353,0.326,0.297,0.224,0.204,0.191,0.145,0.137,0.114,0.093,0.088,0.057,0.036,0.029,0.018]
|
COD
|
2105801
|
GdKS2
|
data_[K3Gd3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0715]
_cell_length_b [4.0715]
_cell_length_c [21.9010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KGdS2]
_chemical_formula_sum '[K3 Gd3 S6]'
_cell_volume [314.4151]
_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
Gd Gd1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2350 1.0
]
|
[0.767,0.786,0.758,0.924,0.873,0.362,0.889,0.514,0.578,0.967,0.724,0.767,0.758,0.362,0.514,0.578,0.724,-100,-100,-100,1.0,0.846,0.645,0.452,0.371,0.278,0.237,0.204,0.154,0.146,0.109,0.036,0.023,0.01,0.007,0.006,0.004,-100,-100,-100]
|
COD
|
2237713
|
C16H18O4
|
data_[H72C64O16]
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 [26.0730]
_cell_length_b [5.5538]
_cell_length_c [9.7591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9(C4O)2]
_chemical_formula_sum '[H72 C64 O16]'
_cell_volume [1381.1866]
_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 0.0306 0.3546 0.8526 1.0
H H1 8 0.0477 0.0223 0.0740 1.0
H H2 8 0.0539 0.4842 0.2482 1.0
H H3 8 0.1130 0.4215 0.9623 1.0
H H4 8 0.1179 0.0754 0.2593 1.0
H H5 8 0.1745 0.0012 0.9625 1.0
H H6 8 0.1830 0.4721 0.1487 1.0
H H7 8 0.2064 0.1395 0.3690 1.0
H H8 8 0.2359 0.0193 0.9938 1.0
C C9 8 0.0260 0.4960 0.2999 1.0
C C10 8 0.0727 0.2817 0.4990 1.0
C C11 8 0.0750 0.0887 0.5887 1.0
C C12 8 0.1138 0.4474 0.5220 1.0
C C13 8 0.1170 0.0565 0.7001 1.0
C C14 8 0.1557 0.4163 0.6337 1.0
C C15 8 0.1579 0.2227 0.7231 1.0
C C16 8 0.2048 0.0057 0.9212 1.0
O O17 8 0.0289 0.2980 0.3933 1.0
O O18 8 0.2012 0.2072 0.8300 1.0
]
|
[0.557,0.984,0.561,0.503,0.923,0.815,0.986,0.576,0.443,0.367,0.795,0.247,0.298,0.247,0.769,0.496,0.462,0.236,0.4,0.833,1.0,0.486,0.409,0.304,0.164,0.162,0.124,0.107,0.102,0.101,0.087,0.081,0.074,0.063,0.058,0.054,0.054,0.05,0.049,0.048]
|
COD
|
2220583
|
C8H8BrNO2
|
data_[H32C32Br4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.5180]
_cell_length_b [4.1040]
_cell_length_c [12.4420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8BrNO2]
_chemical_formula_sum '[H32 C32 Br4 N4 O8]'
_cell_volume [891.2191]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.5679 0.8698 1.0
H H1 4 0.0627 0.5896 0.3857 1.0
H H2 4 0.0724 0.6875 0.9920 1.0
H H3 4 0.1632 0.1866 0.1109 1.0
H H4 4 0.2702 0.0642 0.5939 1.0
H H5 4 0.3707 0.1213 0.0434 1.0
H H6 4 0.4059 0.6370 0.4822 1.0
H H7 4 0.4317 0.2283 0.9882 1.0
C C8 4 0.0676 0.6896 0.9127 1.0
C C9 4 0.1372 0.5335 0.7958 1.0
C C10 4 0.2038 0.1425 0.2814 1.0
C C11 4 0.2053 0.2298 0.1755 1.0
C C12 4 0.2680 0.1211 0.6651 1.0
C C13 4 0.3260 0.1523 0.8698 1.0
C C14 4 0.3290 0.0556 0.7646 1.0
C C15 4 0.3893 0.0851 0.9811 1.0
Br Br16 4 0.4182 0.6507 0.2573 1.0
N N17 4 0.2635 0.2009 0.3797 1.0
O O18 4 0.0882 0.6451 0.7125 1.0
O O19 4 0.1349 0.5435 0.8986 1.0
]
|
[0.113,0.767,0.783,0.505,0.332,0.266,0.545,0.505,0.519,0.361,0.783,0.226,0.311,0.332,0.524,0.341,0.539,0.24,0.565,0.276,1.0,0.793,0.612,0.608,0.499,0.488,0.371,0.362,0.3,0.246,0.24,0.232,0.232,0.222,0.211,0.186,0.164,0.161,0.158,0.156]
|
COD
|
1529238
|
C7H8N2O2S
|
data_[H32C28S4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8268]
_cell_length_b [12.0440]
_cell_length_c [8.0998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7S(NO)2]
_chemical_formula_sum '[H32 C28 S4 N8 O8]'
_cell_volume [830.2204]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0011 0.5395 0.2177 1.0
H H1 4 0.0114 0.7088 0.2106 1.0
H H2 4 0.0673 0.2301 0.9617 1.0
H H3 4 0.1118 0.5342 0.9217 1.0
H H4 4 0.1455 0.2251 0.8092 1.0
H H5 4 0.1628 0.0038 0.2592 1.0
H H6 4 0.4405 0.0293 0.1762 1.0
H H7 4 0.4431 0.7167 0.1737 1.0
C C8 4 0.0869 0.2293 0.3675 1.0
C C9 4 0.1067 0.0249 0.3409 1.0
C C10 4 0.1790 0.1269 0.4331 1.0
C C11 4 0.3131 0.1270 0.5639 1.0
C C12 4 0.3843 0.2313 0.6444 1.0
C C13 4 0.3951 0.0233 0.6332 1.0
C C14 4 0.4153 0.6269 0.6456 1.0
S S15 4 0.2616 0.6273 0.4778 1.0
N N16 4 0.4807 0.5320 0.7224 1.0
N N17 4 0.4851 0.7222 0.7183 1.0
O O18 4 0.3379 0.1752 0.0981 1.0
O O19 4 0.3618 0.5694 0.0725 1.0
]
|
[0.302,0.302,0.126,0.603,0.247,0.502,0.502,0.418,0.623,0.418,0.247,0.789,0.302,0.502,0.418,0.623,0.405,0.789,0.36,0.207,1.0,0.719,0.309,0.29,0.202,0.159,0.156,0.154,0.152,0.148,0.144,0.117,0.11,0.108,0.099,0.098,0.092,0.083,0.068,0.067]
|
COD
|
2226800
|
C4H10ClNO2
|
data_[H40C16N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9650]
_cell_length_b [12.5430]
_cell_length_c [5.9720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C4NClO2]
_chemical_formula_sum '[H40 C16 N4 Cl4 O8]'
_cell_volume [652.6274]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0540 0.1127 0.3690 1.0
H H1 4 0.0807 0.1194 0.1350 1.0
H H2 4 0.1184 0.2075 0.2970 1.0
H H3 4 0.2411 0.6218 0.4971 1.0
H H4 4 0.2536 0.6646 0.1214 1.0
H H5 4 0.2709 0.0137 0.3461 1.0
H H6 4 0.2985 0.5192 0.3821 1.0
H H7 4 0.3056 0.1035 0.5429 1.0
H H8 4 0.3795 0.7328 0.2990 1.0
H H9 4 0.4191 0.5904 0.5608 1.0
C C10 4 0.2732 0.0915 0.3745 1.0
C C11 4 0.3250 0.5919 0.4376 1.0
C C12 4 0.3503 0.6598 0.2421 1.0
C C13 4 0.3859 0.1436 0.2575 1.0
N N14 4 0.1187 0.1368 0.2845 1.0
Cl Cl15 4 0.0021 0.6175 0.7599 1.0
O O16 4 0.3489 0.2023 0.0941 1.0
O O17 4 0.4712 0.6149 0.1429 1.0
]
|
[0.325,0.521,0.378,0.157,0.821,0.262,0.489,0.232,0.787,0.898,0.652,0.73,0.525,0.24,0.86,0.36,0.824,0.465,0.48,0.742,1.0,0.779,0.713,0.602,0.477,0.464,0.427,0.343,0.324,0.288,0.287,0.284,0.283,0.28,0.267,0.257,0.253,0.253,0.251,0.251]
|
COD
|
2234796
|
C6H8CeFeN6O4
|
data_[Ce4Fe4H32C24N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.3806]
_cell_length_b [12.7836]
_cell_length_c [13.6190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CeFeH8C6(N3O2)2]
_chemical_formula_sum '[Ce4 Fe4 H32 C24 N24 O16]'
_cell_volume [1284.9613]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.0000 0.3234 0.2500 1.0
Fe Fe1 4 0.0000 0.0000 0.0000 1.0
H H2 16 0.2129 0.3121 0.6958 1.0
H H3 8 0.0000 0.3078 0.5482 1.0
H H4 8 0.0000 0.4086 0.5869 1.0
C C5 16 0.1859 0.0470 0.5894 1.0
C C6 8 0.0000 0.1368 0.0590 1.0
N N7 16 0.2003 0.4229 0.1418 1.0
N N8 8 0.0000 0.2186 0.0965 1.0
O O9 8 0.0000 0.3438 0.6007 1.0
O O10 8 0.2401 0.2829 0.7500 1.0
]
|
[0.64,0.572,0.595,0.683,0.31,0.343,0.429,0.598,0.652,0.885,0.547,0.441,0.863,0.928,0.862,0.95,0.278,0.918,0.953,0.694,1.0,0.735,0.723,0.67,0.607,0.542,0.535,0.529,0.48,0.458,0.456,0.453,0.436,0.433,0.428,0.374,0.369,0.352,0.346,0.341]
|
COD
|
2228234
|
Cl5K2La
|
data_[K8La4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7402]
_cell_length_b [8.8635]
_cell_length_c [8.0174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2LaCl5]
_chemical_formula_sum '[K8 La4 Cl20]'
_cell_volume [905.3470]
_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
[
K K0 8 0.1713 0.0054 0.9519 1.0
La La1 4 0.0068 0.2500 0.4222 1.0
Cl Cl2 8 0.0799 0.5441 0.3337 1.0
Cl Cl3 4 0.0065 0.2500 0.0689 1.0
Cl Cl4 4 0.1828 0.2500 0.6338 1.0
Cl Cl5 4 0.2089 0.7500 0.6701 1.0
]
|
[0.554,0.359,0.782,0.369,0.688,0.509,0.94,0.802,0.484,0.571,0.258,0.823,0.412,0.588,0.381,0.345,0.299,0.502,0.679,0.334,1.0,0.593,0.533,0.527,0.485,0.405,0.398,0.384,0.375,0.37,0.34,0.321,0.316,0.315,0.313,0.312,0.29,0.282,0.277,0.265]
|
COD
|
2240266
|
CdPtSr
|
data_[Sr4Cd4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5748]
_cell_length_b [4.4774]
_cell_length_c [8.6383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrCdPt]
_chemical_formula_sum '[Sr4 Cd4 Pt4]'
_cell_volume [292.9715]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0288 0.2500 0.6809 1.0
Cd Cd1 4 0.1435 0.2500 0.0655 1.0
Pt Pt2 4 0.2298 0.7500 0.8772 1.0
]
|
[0.261,0.736,0.464,0.76,0.539,0.702,0.433,0.816,0.621,0.66,0.447,0.717,0.969,0.954,0.877,0.72,0.91,0.591,0.872,0.779,1.0,0.349,0.281,0.223,0.202,0.197,0.192,0.178,0.17,0.158,0.137,0.136,0.125,0.125,0.124,0.116,0.113,0.111,0.111,0.109]
|
COD
|
2218078
|
C24H48Cd4N4O24
|
data_[Cd8H96C48N8O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [16.7103]
_cell_length_b [16.7103]
_cell_length_c [7.3533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CdH12C6NO6]
_chemical_formula_sum '[Cd8 H96 C48 N8 O48]'
_cell_volume [2053.2923]
_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
[
Cd Cd0 8 0.1582 0.3418 0.0000 1.0
H H1 32 0.0344 0.1659 0.4142 0.5
H H2 32 0.0458 0.1075 0.2493 0.5
H H3 32 0.0654 0.2746 0.2620 0.5
H H4 32 0.1172 0.1240 0.3825 0.5
H H5 32 0.1447 0.2523 0.2870 0.5
H H6 16 0.0354 0.3673 0.5000 1.0
C C7 32 0.0714 0.1471 0.3238 0.5
C C8 32 0.0977 0.2162 0.2069 0.5
C C9 16 0.0191 0.4224 0.5000 1.0
N N10 8 0.0589 0.4411 0.0000 1.0
O O11 32 0.0483 0.2710 0.1708 0.5
O O12 32 0.1120 0.2856 0.2621 0.5
O O13 32 0.1681 0.2169 0.1438 0.5
]
|
[0.541,0.647,0.336,0.468,0.429,0.188,0.446,0.479,0.668,0.512,0.888,0.926,0.803,0.188,0.904,0.96,0.619,0.982,0.92,0.634,1.0,0.978,0.957,0.924,0.882,0.876,0.834,0.773,0.722,0.683,0.603,0.562,0.485,0.477,0.47,0.461,0.443,0.423,0.411,0.41]
|
COD
|
2015289
|
C6H12N2O8
|
data_[H24C12N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9199]
_cell_length_b [9.9590]
_cell_length_c [11.3204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C3NO4]
_chemical_formula_sum '[H24 C12 N4 O16]'
_cell_volume [527.4939]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0982 0.1338 0.7980 1.0
H H1 4 0.1722 0.2460 0.9762 1.0
H H2 4 0.2531 0.2358 0.2946 1.0
H H3 4 0.3306 0.1150 0.0056 1.0
H H4 4 0.3620 0.5500 0.8480 1.0
H H5 4 0.4908 0.2440 0.9938 1.0
C C6 4 0.0964 0.5414 0.9708 1.0
C C7 4 0.2669 0.1788 0.8294 1.0
C C8 4 0.4970 0.0988 0.7995 1.0
N N9 4 0.3209 0.1958 0.9634 1.0
O O10 4 0.1472 0.6603 0.0008 1.0
O O11 4 0.1883 0.0230 0.3941 1.0
O O12 4 0.3329 0.5308 0.6223 1.0
O O13 4 0.4897 0.1122 0.6857 1.0
]
|
[0.321,0.324,0.218,0.409,0.421,0.274,0.452,0.422,0.412,0.422,0.493,0.395,0.458,0.362,0.565,0.354,0.183,0.456,0.198,0.537,1.0,0.978,0.889,0.76,0.729,0.726,0.605,0.55,0.424,0.407,0.397,0.335,0.286,0.285,0.285,0.261,0.236,0.223,0.221,0.212]
|
COD
|
2201248
|
CoH8K2O16P4
|
data_[K8Co4P16H32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
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 [Pnma]
_cell_length_a [9.7044]
_cell_length_b [11.0023]
_cell_length_c [13.3937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2CoP4(HO2)8]
_chemical_formula_sum '[K8 Co4 P16 H32 O64]'
_cell_volume [1430.0550]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0537 0.2500 0.6019 1.0
K K1 4 0.2483 0.2500 0.1244 1.0
Co Co2 4 0.1676 0.2500 0.8600 1.0
P P3 8 0.0606 0.5179 0.7778 1.0
P P4 8 0.2446 0.0160 0.4424 1.0
H H5 8 0.0360 0.6920 0.0211 1.0
H H6 8 0.0570 0.0840 0.4130 1.0
H H7 8 0.0890 0.0270 0.1250 1.0
H H8 8 0.1410 0.6970 0.2230 1.0
O O9 8 0.0533 0.1192 0.7825 1.0
O O10 8 0.0648 0.0728 0.1657 1.0
O O11 8 0.0728 0.5733 0.6764 1.0
O O12 8 0.1114 0.0923 0.4531 1.0
O O13 8 0.1563 0.5536 0.0228 1.0
O O14 8 0.1956 0.5623 0.8364 1.0
O O15 8 0.2154 0.6182 0.4334 1.0
O O16 4 0.0217 0.2500 0.9760 1.0
O O17 4 0.1963 0.7500 0.2330 1.0
]
|
[0.361,0.705,0.552,0.28,0.31,0.564,0.347,0.639,0.757,0.352,0.386,0.802,0.855,0.575,0.471,0.251,0.636,0.813,0.216,0.657,1.0,0.971,0.884,0.825,0.779,0.733,0.707,0.651,0.552,0.53,0.514,0.51,0.51,0.505,0.485,0.464,0.446,0.43,0.427,0.38]
|
COD
|
2228494
|
C4H16Cl4N2O2Pd
|
data_[H32Pd2C8N4Cl8O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9401]
_cell_length_b [8.1621]
_cell_length_c [8.5921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16PdC4N2(Cl2O)2]
_chemical_formula_sum '[H32 Pd2 C8 N4 Cl8 O4]'
_cell_volume [609.7826]
_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
[
H H0 4 0.1451 0.5641 0.5396 1.0
H H1 4 0.1823 0.1650 0.8815 1.0
H H2 4 0.2049 0.0988 0.1390 1.0
H H3 4 0.2596 0.0135 0.8448 1.0
H H4 4 0.3509 0.1449 0.9430 1.0
H H5 4 0.3513 0.6400 0.7449 1.0
H H6 4 0.3853 0.7245 0.0473 1.0
H H7 4 0.4562 0.0041 0.2013 1.0
Pd Pd8 2 0.0000 0.0000 0.5000 1.0
C C9 4 0.2321 0.0137 0.0682 1.0
C C10 4 0.3749 0.5763 0.6556 1.0
N N11 4 0.2588 0.0919 0.9199 1.0
Cl Cl12 4 0.0402 0.6861 0.2078 1.0
Cl Cl13 4 0.2632 0.0310 0.5390 1.0
O O14 4 0.4299 0.6847 0.5502 1.0
]
|
[0.387,0.493,0.366,0.365,0.56,0.529,0.525,0.626,0.626,0.478,0.4,0.599,0.641,0.542,0.828,0.548,0.693,0.683,0.771,0.389,1.0,0.993,0.97,0.803,0.741,0.703,0.669,0.628,0.599,0.585,0.578,0.542,0.541,0.532,0.519,0.515,0.513,0.511,0.504,0.496]
|
COD
|
2018410
|
C3H5CdNO4
|
data_[Cd18H90C54N18O72]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [17.3662]
_cell_length_b [17.3662]
_cell_length_c [11.4425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CdH5C3NO4]
_chemical_formula_sum '[Cd18 H90 C54 N18 O72]'
_cell_volume [2988.5543]
_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
[
Cd Cd0 18 0.0111 0.7440 0.5305 1.0
H H1 18 0.0132 0.1213 0.7821 1.0
H H2 18 0.0181 0.2245 0.1506 1.0
H H3 18 0.0256 0.2424 0.0260 1.0
H H4 18 0.0427 0.9008 0.3333 1.0
H H5 18 0.0725 0.5062 0.7607 1.0
C C6 18 0.0041 0.1469 0.7118 1.0
C C7 18 0.0249 0.7871 0.2546 1.0
C C8 18 0.0893 0.1901 0.6406 1.0
N N9 18 0.0499 0.2611 0.0944 1.0
O O10 18 0.0300 0.7715 0.1498 1.0
O O11 18 0.0382 0.8420 0.6846 1.0
O O12 18 0.0386 0.6227 0.0009 1.0
O O13 18 0.0890 0.2183 0.5392 1.0
]
|
[0.964,0.423,0.582,0.764,0.828,0.754,0.936,0.889,0.85,0.327,0.995,0.391,0.455,0.764,0.732,0.475,0.862,0.193,0.315,0.582,1.0,0.976,0.939,0.824,0.77,0.712,0.682,0.626,0.624,0.584,0.515,0.507,0.469,0.459,0.45,0.444,0.443,0.335,0.329,0.324]
|
COD
|
2013582
|
C10H10MnN4O10
|
data_[Mn2H20C20N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0550]
_cell_length_b [22.9305]
_cell_length_c [6.6690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH10C10(N2O5)2]
_chemical_formula_sum '[Mn2 H20 C20 N8 O20]'
_cell_volume [710.4430]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0499 0.1307 0.9189 1.0
H H2 4 0.1400 0.1705 0.5090 1.0
H H3 4 0.2590 0.5197 0.7950 1.0
H H4 4 0.2676 0.2155 0.1114 1.0
H H5 4 0.4930 0.5560 0.8450 1.0
C C6 4 0.0646 0.5761 0.1682 1.0
C C7 4 0.1840 0.7189 0.1066 1.0
C C8 4 0.2380 0.1338 0.0218 1.0
C C9 4 0.3248 0.6136 0.2644 1.0
C C10 4 0.3685 0.6713 0.2362 1.0
N N11 4 0.3536 0.1824 0.1269 1.0
N N12 4 0.4257 0.0898 0.0822 1.0
O O13 4 0.0809 0.2043 0.5240 1.0
O O14 4 0.0853 0.5249 0.2410 1.0
O O15 4 0.1593 0.0979 0.4728 1.0
O O16 4 0.2687 0.7315 0.6207 1.0
O O17 4 0.3599 0.5396 0.7418 1.0
]
|
[0.453,0.615,0.309,0.312,0.795,0.229,0.326,0.539,0.635,0.439,0.214,0.982,0.802,0.793,0.416,0.247,0.656,0.51,0.696,0.172,1.0,0.608,0.536,0.52,0.454,0.373,0.366,0.329,0.311,0.291,0.289,0.274,0.267,0.266,0.24,0.232,0.224,0.211,0.204,0.183]
|
COD
|
2108379
|
Al84Cu26Li40Mg12
|
data_[Li40Mg12Al84Cu26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [13.8451]
_cell_length_b [13.8451]
_cell_length_c [13.8451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Li20Mg6Al42Cu13]
_chemical_formula_sum '[Li40 Mg12 Al84 Cu26]'
_cell_volume [2653.9228]
_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 24 0.0000 0.1157 0.3027 1.0
Li Li1 16 0.1858 0.1858 0.1858 1.0
Mg Mg2 12 0.0000 0.2036 0.5000 1.0
Al Al3 48 0.0970 0.3035 0.3379 1.0
Al Al4 24 0.0000 0.1595 0.0946 1.0
Al Al5 12 0.0000 0.4102 0.5000 1.0
Cu Cu6 24 0.0000 0.3144 0.1779 1.0
Cu Cu7 2 0.0000 0.0000 0.0000 1.0
]
|
[0.626,0.907,0.939,0.366,0.81,0.504,0.962,0.743,0.536,0.97,0.366,0.986,0.515,0.891,0.515,0.931,0.708,0.923,0.408,0.547,1.0,0.586,0.43,0.189,0.134,0.098,0.078,0.066,0.061,0.045,0.041,0.04,0.038,0.037,0.037,0.031,0.026,0.02,0.02,0.02]
|
COD
|
3500041
|
C7H6BrNO2
|
data_[H24C28Br4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1448]
_cell_length_b [4.4764]
_cell_length_c [15.0812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7BrNO2]
_chemical_formula_sum '[H24 C28 Br4 N4 O8]'
_cell_volume [757.1169]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0430 0.6547 0.1313 1.0
H H1 4 0.0808 0.6735 0.2952 1.0
H H2 4 0.2342 0.5353 0.8972 1.0
H H3 4 0.3156 0.2271 0.1747 1.0
H H4 4 0.3767 0.1385 0.9201 1.0
H H5 4 0.3921 0.5047 0.3305 1.0
C C6 4 0.1045 0.7284 0.6729 1.0
C C7 4 0.1277 0.7163 0.7707 1.0
C C8 4 0.1769 0.5587 0.6399 1.0
C C9 4 0.2200 0.5412 0.8321 1.0
C C10 4 0.2691 0.1165 0.1994 1.0
C C11 4 0.2915 0.1252 0.2971 1.0
C C12 4 0.3904 0.1827 0.8623 1.0
Br Br13 4 0.4550 0.6111 0.1037 1.0
N N14 4 0.1544 0.5659 0.5364 1.0
O O15 4 0.0826 0.7485 0.4859 1.0
O O16 4 0.2083 0.1108 0.0063 1.0
]
|
[0.257,0.537,0.708,0.468,0.697,0.193,0.491,0.982,0.362,0.748,0.562,0.982,0.758,0.308,0.488,0.706,0.294,0.401,0.635,0.952,1.0,0.949,0.868,0.824,0.78,0.738,0.578,0.526,0.489,0.476,0.475,0.467,0.443,0.435,0.427,0.4,0.381,0.353,0.343,0.333]
|
COD
|
2243933
|
C3H6N4O2
|
data_[H24C12N16O8]
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 [10.7174]
_cell_length_b [13.8944]
_cell_length_c [4.0643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H6C3(N2O)2]
_chemical_formula_sum '[H24 C12 N16 O8]'
_cell_volume [605.2224]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0570 0.5475 0.5430 1.0
H H1 4 0.1040 0.6540 0.5390 1.0
H H2 4 0.1250 0.9319 0.5570 1.0
H H3 4 0.1437 0.0263 0.7270 1.0
H H4 4 0.1770 0.9340 0.8910 1.0
H H5 4 0.2490 0.4692 0.1050 1.0
C C6 4 0.0444 0.3635 0.7975 1.0
C C7 4 0.0533 0.2600 0.7110 1.0
C C8 4 0.1551 0.2273 0.5109 1.0
N N9 4 0.0297 0.7991 0.3299 1.0
N N10 4 0.0530 0.6103 0.4758 1.0
N N11 4 0.1731 0.9669 0.7032 1.0
N N12 4 0.2328 0.1961 0.3518 1.0
O O13 4 0.0167 0.8905 0.2570 1.0
O O14 4 0.1273 0.4208 0.7040 1.0
]
|
[0.51,0.51,0.501,0.501,0.116,0.116,0.495,0.448,0.631,0.141,0.676,0.676,0.286,0.286,0.568,0.802,0.802,0.533,0.378,0.378,1.0,0.98,0.728,0.725,0.559,0.556,0.465,0.455,0.353,0.342,0.32,0.318,0.311,0.31,0.244,0.242,0.242,0.225,0.21,0.208]
|
COD
|
2013350
|
C9H7N3
|
data_[H28C36N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8755]
_cell_length_b [14.5505]
_cell_length_c [7.8520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7(C3N)3]
_chemical_formula_sum '[H28 C36 N12]'
_cell_volume [779.8435]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0447 0.7358 0.9445 1.0
H H1 4 0.1442 0.6079 0.6690 1.0
H H2 4 0.1443 0.5530 0.3907 1.0
H H3 4 0.1880 0.6555 0.0397 1.0
H H4 4 0.2937 0.1995 0.8111 1.0
H H5 4 0.3066 0.0423 0.5073 1.0
H H6 4 0.4200 0.6800 0.8149 1.0
C C7 4 0.0562 0.6776 0.0062 1.0
C C8 4 0.0939 0.1316 0.4580 1.0
C C9 4 0.2495 0.0852 0.4315 1.0
C C10 4 0.2565 0.5820 0.4499 1.0
C C11 4 0.2582 0.6146 0.6127 1.0
C C12 4 0.4038 0.1373 0.0397 1.0
C C13 4 0.4050 0.1702 0.8712 1.0
C C14 4 0.4263 0.6584 0.7015 1.0
C C15 4 0.4294 0.5935 0.3733 1.0
N N16 4 0.2605 0.1388 0.1423 1.0
N N17 4 0.3448 0.0975 0.2830 1.0
N N18 4 0.4706 0.5689 0.2163 1.0
]
|
[0.873,0.713,0.73,0.948,0.759,0.918,0.679,0.936,0.853,0.517,0.761,0.88,0.888,0.913,0.879,0.994,0.882,0.662,0.836,0.836,1.0,1.0,0.857,0.81,0.762,0.738,0.738,0.738,0.738,0.714,0.69,0.69,0.69,0.643,0.643,0.619,0.619,0.619,0.619,0.619]
|
COD
|
1543457
|
C9H6BrNO2
|
data_[H24C36Br4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.0634]
_cell_length_b [11.9235]
_cell_length_c [18.1172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C9BrNO2]
_chemical_formula_sum '[H24 C36 Br4 N4 O8]'
_cell_volume [871.7583]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0078 0.1397 0.7101 1.0
H H1 4 0.0593 0.6392 0.9953 1.0
H H2 4 0.0895 0.5550 0.6587 1.0
H H3 4 0.2812 0.5385 0.5435 1.0
H H4 4 0.3285 0.2029 0.6929 1.0
H H5 4 0.3545 0.1041 0.7504 1.0
C C6 4 0.0436 0.2178 0.8554 1.0
C C7 4 0.0480 0.1910 0.4040 1.0
C C8 4 0.0646 0.6999 0.0277 1.0
C C9 4 0.0819 0.6155 0.6262 1.0
C C10 4 0.1856 0.6971 0.5091 1.0
C C11 4 0.1958 0.6065 0.5575 1.0
C C12 4 0.2049 0.0974 0.3673 1.0
C C13 4 0.2218 0.1663 0.7309 1.0
C C14 4 0.2912 0.1460 0.2928 1.0
Br Br15 4 0.3320 0.6743 0.4144 1.0
N N16 4 0.1828 0.2458 0.7906 1.0
O O17 4 0.2628 0.0029 0.3878 1.0
O O18 4 0.4328 0.0980 0.2470 1.0
]
|
[0.292,0.307,0.28,0.373,0.165,0.331,0.373,0.485,0.254,0.39,0.256,0.351,0.507,0.321,0.376,0.627,0.608,0.614,0.524,0.49,1.0,0.59,0.411,0.372,0.367,0.32,0.308,0.291,0.258,0.257,0.25,0.241,0.211,0.205,0.197,0.161,0.147,0.147,0.143,0.139]
|
COD
|
2019570
|
C12H30IKN6O6
|
data_[K3H90C36I3N18O18]
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
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.9149]
_cell_length_b [10.9149]
_cell_length_c [15.4297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KH30C12I(NO)6]
_chemical_formula_sum '[K3 H90 C36 I3 N18 O18]'
_cell_volume [1591.9434]
_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
H H1 18 0.0173 0.5656 0.0935 1.0
H H2 18 0.0275 0.1495 0.3120 1.0
H H3 18 0.0366 0.2497 0.8793 1.0
H H4 18 0.0437 0.2356 0.7497 1.0
H H5 18 0.0473 0.4475 0.8281 1.0
C C6 18 0.0268 0.1454 0.2472 1.0
C C7 18 0.0275 0.1480 0.7803 1.0
I I8 3 -0.0000 0.0000 0.5000 1.0
N N9 18 0.0472 0.2815 0.2154 1.0
O O10 18 0.0325 0.1738 0.8711 1.0
]
|
[0.721,0.37,0.284,0.534,0.467,0.338,0.534,0.721,0.443,0.83,0.882,0.847,0.712,0.462,0.693,0.6,0.462,0.778,0.83,0.96,1.0,0.853,0.491,0.432,0.427,0.391,0.373,0.313,0.313,0.311,0.311,0.267,0.266,0.261,0.241,0.237,0.233,0.214,0.2,0.193]
|
COD
|
7209321
|
C7H4CdN6O2
|
data_[Cd2H8C14N12O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.5617]
_cell_length_b [11.4103]
_cell_length_c [12.0524]
_cell_angle_alpha [71.2860]
_cell_angle_beta [83.4040]
_cell_angle_gamma [87.6090]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH4C7(N3O)2]
_chemical_formula_sum '[Cd2 H8 C14 N12 O4]'
_cell_volume [460.8381]
_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 0.3118 0.4999 0.3676 1.0
H H1 2 0.1379 0.5106 0.0998 1.0
H H2 2 0.2919 0.9913 0.6101 1.0
H H3 2 0.3380 0.0294 0.7854 1.0
H H4 2 0.4588 0.1264 0.0567 1.0
C C5 2 0.1248 0.2822 0.8061 1.0
C C6 2 0.1928 0.7193 0.4606 1.0
C C7 2 0.2222 0.4296 0.1305 1.0
C C8 2 0.3751 0.9276 0.6726 1.0
C C9 2 0.4022 0.9518 0.7789 1.0
C C10 2 0.4230 0.2677 0.2514 1.0
C C11 2 0.4763 0.1385 0.1287 1.0
N N12 2 0.1710 0.3793 0.7328 1.0
N N13 2 0.2308 0.6085 0.5121 1.0
N N14 2 0.2532 0.3535 0.0684 1.0
N N15 2 0.3187 0.3840 0.2417 1.0
N N16 2 0.3850 0.2488 0.1466 1.0
N N17 2 0.4566 0.8203 0.6561 1.0
O O18 2 0.0709 0.1847 0.8798 1.0
O O19 2 0.1486 0.8251 0.4100 1.0
]
|
[0.324,0.371,0.267,0.364,0.538,0.564,0.518,0.091,0.343,0.38,0.422,0.447,0.314,0.314,0.553,0.419,0.574,0.393,0.35,0.144,1.0,0.587,0.382,0.34,0.323,0.28,0.279,0.277,0.253,0.252,0.246,0.239,0.235,0.235,0.235,0.22,0.219,0.218,0.217,0.202]
|
COD
|
2104773
|
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 [8.1070]
_cell_length_b [11.3930]
_cell_length_c [6.7050]
_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 [619.2943]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0105 0.1241 0.9718 1.0
Ga Ga1 4 0.1569 0.7500 0.6331 1.0
Ga Ga2 4 0.2104 0.2500 0.6217 1.0
Bi Bi3 8 0.1669 0.0268 0.3805 1.0
O O4 8 0.0746 0.5173 0.8268 1.0
O O5 8 0.1877 0.6132 0.1799 1.0
O O6 8 0.2202 0.1203 0.0970 1.0
O O7 4 0.0592 0.2500 0.4240 1.0
O O8 4 0.0730 0.2500 0.8270 1.0
O O9 4 0.1187 0.7500 0.9034 1.0
]
|
[0.398,0.716,0.772,0.365,0.608,0.7,0.663,0.618,0.546,0.335,0.664,0.734,0.551,0.712,0.755,0.98,0.797,0.963,0.679,0.641,1.0,0.932,0.883,0.862,0.818,0.525,0.524,0.411,0.397,0.396,0.384,0.378,0.357,0.35,0.334,0.333,0.282,0.276,0.259,0.256]
|
COD
|
2225507
|
C7H7BrN2S
|
data_[H56C56S8Br8N16]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1810]
_cell_length_b [7.7952]
_cell_length_c [15.3120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C7SBrN2]
_chemical_formula_sum '[H56 C56 S8 Br8 N16]'
_cell_volume [1811.8278]
_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 0.0030 0.4121 0.4220 1.0
H H1 8 0.0218 0.2841 0.1460 1.0
H H2 8 0.0972 0.2122 0.7845 1.0
H H3 8 0.1267 0.0510 0.9063 1.0
H H4 8 0.1754 0.2269 0.3939 1.0
H H5 8 0.1868 0.3518 0.2587 1.0
H H6 8 0.2173 0.2039 0.0790 1.0
C C7 8 0.1116 0.3223 0.0653 1.0
C C8 8 0.1163 0.0993 0.7788 1.0
C C9 8 0.1267 0.0289 0.6969 1.0
C C10 8 0.1338 0.0031 0.8512 1.0
C C11 8 0.1536 0.1378 0.1873 1.0
C C12 8 0.1620 0.1638 0.3439 1.0
C C13 8 0.1703 0.2373 0.2636 1.0
S S14 8 0.1387 0.4244 0.9718 1.0
Br Br15 8 0.1053 0.1668 0.5972 1.0
N N16 8 0.0356 0.3505 0.1038 1.0
N N17 8 0.1673 0.2131 0.1036 1.0
]
|
[0.586,0.479,0.313,0.606,0.61,0.389,0.488,0.411,0.314,0.536,0.471,0.268,0.603,0.695,0.314,0.39,0.352,0.723,0.71,0.258,1.0,0.563,0.408,0.301,0.258,0.23,0.224,0.216,0.214,0.203,0.203,0.179,0.177,0.172,0.17,0.163,0.162,0.161,0.155,0.147]
|
COD
|
2203620
|
C18Cl12O2
|
data_[C72Cl48O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pbcn]
_cell_length_a [9.0245]
_cell_length_b [18.4070]
_cell_length_c [13.5160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [C9Cl6O]
_chemical_formula_sum '[C72 Cl48 O8]'
_cell_volume [2245.1964]
_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
[
C C0 8 0.0480 0.3400 0.8928 1.0
C C1 8 0.0620 0.2238 0.6365 1.0
C C2 8 0.0662 0.1143 0.8181 1.0
C C3 8 0.0774 0.1925 0.8533 1.0
C C4 8 0.0778 0.2976 0.6183 1.0
C C5 8 0.1030 0.1046 0.7036 1.0
C C6 8 0.1794 0.1686 0.6534 1.0
C C7 8 0.1883 0.3080 0.8869 1.0
C C8 8 0.2038 0.2337 0.8675 1.0
Cl Cl9 8 0.0313 0.4315 0.9119 1.0
Cl Cl10 8 0.1238 0.3039 0.3593 1.0
Cl Cl11 8 0.1467 0.0533 0.9017 1.0
Cl Cl12 8 0.1576 0.1387 0.4000 1.0
Cl Cl13 8 0.1838 0.0218 0.6728 1.0
Cl Cl14 8 0.2492 0.1640 0.1166 1.0
O O15 8 0.1931 0.3287 0.1287 1.0
]
|
[0.214,0.347,0.338,0.499,0.217,0.603,0.444,0.448,0.26,0.646,0.241,0.419,0.46,0.497,0.407,0.475,0.472,0.218,0.435,0.573,1.0,0.116,0.11,0.079,0.077,0.077,0.065,0.062,0.061,0.057,0.05,0.049,0.048,0.048,0.047,0.044,0.043,0.04,0.04,0.035]
|
COD
|
2016807
|
C14H10Cl2N4O4
|
data_[H20C28N8Cl4O8]
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 [3.7294]
_cell_length_b [20.0950]
_cell_length_c [9.6217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7N2ClO2]
_chemical_formula_sum '[H20 C28 N8 Cl4 O8]'
_cell_volume [712.4906]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0140 0.6450 0.6000 0.33
H H1 4 0.0260 0.1906 0.9330 0.67
H H2 4 0.0670 0.0857 0.5130 1.0
H H3 4 0.2434 0.6334 0.1933 1.0
H H4 4 0.3648 0.2283 0.1409 1.0
H H5 4 0.3904 0.1558 0.6847 1.0
C C6 4 0.0559 0.5614 0.5814 1.0
C C7 4 0.0691 0.1325 0.5000 1.0
C C8 4 0.1189 0.6617 0.1229 1.0
C C9 4 0.1557 0.0596 0.0689 1.0
C C10 4 0.1916 0.5025 0.6417 1.0
C C11 4 0.2395 0.2418 0.5739 1.0
C C12 4 0.2561 0.1733 0.6008 1.0
N N13 4 0.0509 0.2346 0.9561 1.0
N N14 4 0.1310 0.7270 0.1452 1.0
Cl Cl15 4 0.4234 0.5027 0.8127 1.0
O O16 4 0.0927 0.6179 0.6423 1.0
O O17 4 0.2866 0.1126 0.1181 1.0
]
|
[0.286,0.898,0.29,0.385,0.277,0.196,0.338,0.267,0.268,0.559,0.795,0.581,0.754,0.366,0.402,0.655,0.559,0.553,0.229,0.615,1.0,0.324,0.256,0.251,0.226,0.211,0.146,0.142,0.138,0.133,0.129,0.122,0.114,0.114,0.113,0.111,0.111,0.103,0.1,0.099]
|
COD
|
4326666
|
O3Sc2
|
data_[Sc32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [9.8431]
_cell_length_b [9.8431]
_cell_length_c [9.8431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Sc2O3]
_chemical_formula_sum '[Sc32 O48]'
_cell_volume [953.6647]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 24 0.0000 0.2500 0.4641 1.0
Sc Sc1 8 0.2500 0.2500 0.2500 1.0
O O2 48 0.1081 0.1553 0.6185 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
|
2211508
|
C8H8Br2
|
data_[H32C32Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.0840]
_cell_length_b [4.5374]
_cell_length_c [19.2870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C4Br]
_chemical_formula_sum '[H32 C32 Br8]'
_cell_volume [892.9472]
_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 0.0476 0.5166 0.1319 1.0
H H1 4 0.0837 0.5876 0.2246 1.0
H H2 4 0.1222 0.6488 0.5711 1.0
H H3 4 0.2372 0.5293 0.8148 1.0
H H4 4 0.2829 0.1726 0.1023 1.0
H H5 4 0.3876 0.1628 0.9071 1.0
H H6 4 0.4212 0.1154 0.7398 1.0
H H7 4 0.4455 0.5451 0.3743 1.0
C C8 4 0.0581 0.6746 0.1698 1.0
C C9 4 0.1626 0.6217 0.6902 1.0
C C10 4 0.1776 0.5605 0.6268 1.0
C C11 4 0.2463 0.0101 0.2716 1.0
C C12 4 0.2739 0.1305 0.1454 1.0
C C13 4 0.3444 0.2013 0.2916 1.0
C C14 4 0.3560 0.2428 0.7274 1.0
C C15 4 0.4307 0.1593 0.8806 1.0
Br Br16 4 0.1088 0.1169 0.8899 1.0
Br Br17 4 0.3998 0.6361 0.0406 1.0
]
|
[0.462,0.519,0.448,0.702,0.714,0.764,0.155,0.964,0.398,0.265,0.684,0.519,0.294,0.23,0.964,0.959,0.606,0.307,0.409,0.503,1.0,0.889,0.884,0.842,0.814,0.715,0.686,0.616,0.553,0.538,0.511,0.499,0.382,0.377,0.361,0.359,0.341,0.324,0.319,0.313]
|
COD
|
2224651
|
C8H6Cl2O2
|
data_[H24C32Cl8O8]
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 [10.8240]
_cell_length_b [5.6061]
_cell_length_c [17.3929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4ClO]
_chemical_formula_sum '[H24 C32 Cl8 O8]'
_cell_volume [838.4545]
_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 0.0414 0.7023 0.8223 1.0
H H1 4 0.0690 0.6408 0.0680 1.0
H H2 4 0.2225 0.0893 0.7826 1.0
H H3 4 0.2426 0.5660 0.4449 1.0
H H4 4 0.3329 0.1875 0.7601 1.0
H H5 4 0.4673 0.7022 0.0080 1.0
C C6 4 0.0186 0.6663 0.3443 1.0
C C7 4 0.0466 0.7265 0.5897 1.0
C C8 4 0.1056 0.1686 0.9497 1.0
C C9 4 0.1359 0.1155 0.1973 1.0
C C10 4 0.1400 0.5277 0.4177 1.0
C C11 4 0.1642 0.5832 0.6616 1.0
C C12 4 0.2661 0.2338 0.7772 1.0
C C13 4 0.3627 0.1439 0.3738 1.0
Cl Cl14 4 0.2564 0.1551 0.5417 1.0
Cl Cl15 4 0.3551 0.6562 0.7090 1.0
O O16 4 0.3367 0.5557 0.8885 1.0
O O17 4 0.4791 0.2222 0.9413 1.0
]
|
[0.968,0.546,0.198,0.351,0.254,0.89,0.461,0.555,0.294,0.294,0.743,0.428,0.549,0.595,0.182,0.758,0.278,0.507,0.409,0.571,1.0,0.717,0.693,0.661,0.633,0.574,0.556,0.553,0.544,0.486,0.485,0.434,0.433,0.401,0.362,0.36,0.335,0.332,0.321,0.321]
|
COD
|
2206931
|
C16H16N2O4
|
data_[H32C32N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6858]
_cell_length_b [10.0180]
_cell_length_c [13.9020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8NO2]
_chemical_formula_sum '[H32 C32 N4 O8]'
_cell_volume [744.8563]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0507 0.7451 0.4464 1.0
H H1 4 0.1860 0.5558 0.3247 1.0
H H2 4 0.2081 0.2147 0.8198 1.0
H H3 4 0.3016 0.0970 0.0722 1.0
H H4 4 0.3282 0.5917 0.0338 1.0
H H5 4 0.3500 0.5162 0.8378 1.0
H H6 4 0.3651 0.6396 0.7708 1.0
H H7 4 0.4417 0.1243 0.6183 1.0
C C8 4 0.0538 0.7285 0.0109 1.0
C C9 4 0.0659 0.6504 0.2026 1.0
C C10 4 0.1002 0.2468 0.3493 1.0
C C11 4 0.1074 0.2125 0.9466 1.0
C C12 4 0.2204 0.6305 0.0633 1.0
C C13 4 0.2262 0.5908 0.1584 1.0
C C14 4 0.2847 0.1118 0.0042 1.0
C C15 4 0.4610 0.5770 0.8212 1.0
N N16 4 0.4169 0.0437 0.9647 1.0
O O17 4 0.0710 0.6130 0.2978 1.0
O O18 4 0.3775 0.0047 0.7181 1.0
]
|
[0.278,0.263,0.247,0.209,0.243,0.468,0.303,0.293,0.18,0.211,0.46,0.313,0.383,0.34,0.464,0.593,0.569,0.218,0.466,0.372,1.0,0.737,0.372,0.322,0.281,0.267,0.26,0.238,0.19,0.179,0.171,0.17,0.153,0.148,0.146,0.143,0.138,0.138,0.137,0.136]
|
COD
|
2225350
|
C8H7NO2
|
data_[H28C32N4O8]
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 [6.9150]
_cell_length_b [15.5020]
_cell_length_c [7.0240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8NO2]
_chemical_formula_sum '[H28 C32 N4 O8]'
_cell_volume [693.7775]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0147 0.0542 0.2346 1.0
H H1 4 0.0216 0.7111 0.2544 1.0
H H2 4 0.1204 0.6153 0.7615 1.0
H H3 4 0.1357 0.5080 0.1716 1.0
H H4 4 0.1981 0.5093 0.4162 1.0
H H5 4 0.2577 0.1445 0.6040 1.0
H H6 4 0.4525 0.5353 0.8252 1.0
C C7 4 0.1316 0.5420 0.2877 1.0
C C8 4 0.1665 0.7029 0.2834 1.0
C C9 4 0.2460 0.6243 0.3025 1.0
C C10 4 0.2544 0.6403 0.7913 1.0
C C11 4 0.4013 0.1566 0.6341 1.0
C C12 4 0.4028 0.1775 0.1230 1.0
C C13 4 0.4378 0.5962 0.8269 1.0
C C14 4 0.4896 0.2371 0.6474 1.0
N N15 4 0.2985 0.7261 0.8063 1.0
O O16 4 0.2194 0.1595 0.0769 1.0
O O17 4 0.4581 0.6103 0.3450 1.0
]
|
[0.198,0.299,0.127,0.632,0.417,0.473,0.307,0.256,0.298,0.904,0.743,0.678,0.396,0.718,0.405,0.295,0.608,0.487,0.384,0.949,1.0,0.597,0.54,0.158,0.144,0.116,0.109,0.085,0.082,0.072,0.071,0.064,0.063,0.058,0.057,0.055,0.053,0.05,0.049,0.048]
|
COD
|
2235247
|
C18H14N2O4
|
data_[H14C18N2O4]
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 [6.7830]
_cell_length_b [6.8950]
_cell_length_c [8.1610]
_cell_angle_alpha [98.3400]
_cell_angle_beta [95.8450]
_cell_angle_gamma [104.6230]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C9NO2]
_chemical_formula_sum '[H14 C18 N2 O4]'
_cell_volume [361.5695]
_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 0.1269 0.8286 0.9119 1.0
H H1 2 0.1980 0.5720 0.0422 1.0
H H2 2 0.2370 0.6952 0.3573 1.0
H H3 2 0.2664 0.3421 0.1512 1.0
H H4 2 0.3174 0.0440 0.7131 1.0
H H5 2 0.3260 0.4464 0.4924 1.0
H H6 2 0.3570 0.0943 0.2824 1.0
C C7 2 0.0539 0.3524 0.5812 1.0
C C8 2 0.1119 0.1975 0.6737 1.0
C C9 2 0.1408 0.6160 0.4149 1.0
C C10 2 0.1936 0.4684 0.4956 1.0
C C11 2 0.2505 0.7914 0.8976 1.0
C C12 2 0.2927 0.6385 0.9765 1.0
C C13 2 0.3936 0.3119 0.1379 1.0
C C14 2 0.4478 0.1627 0.2149 1.0
C C15 2 0.4743 0.5822 0.9594 1.0
N N16 2 0.3767 0.8889 0.8021 1.0
O O17 2 0.0076 0.1202 0.7728 1.0
O O18 2 0.2847 0.1579 0.6399 1.0
]
|
[0.593,0.442,0.457,0.446,0.853,0.646,0.836,0.948,0.997,0.938,0.994,0.961,0.898,0.311,0.441,0.612,0.541,0.515,0.622,0.978,1.0,0.615,0.572,0.4,0.349,0.335,0.333,0.33,0.328,0.323,0.304,0.257,0.25,0.245,0.241,0.241,0.239,0.225,0.222,0.218]
|
COD
|
2238479
|
C5H8O3
|
data_[H32C20O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8761]
_cell_length_b [12.1025]
_cell_length_c [9.8220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C5O3]
_chemical_formula_sum '[H32 C20 O12]'
_cell_volume [572.3112]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0091 0.0671 0.7173 1.0
H H1 4 0.1394 0.5130 0.6648 1.0
H H2 4 0.1463 0.7361 0.5495 1.0
H H3 4 0.1779 0.5681 0.0448 1.0
H H4 4 0.1903 0.0299 0.8602 1.0
H H5 4 0.3110 0.1766 0.1080 1.0
H H6 4 0.4068 0.7323 0.6712 1.0
H H7 4 0.4359 0.5724 0.1672 1.0
C C8 4 0.0278 0.0121 0.7914 1.0
C C9 4 0.0636 0.6005 0.2327 1.0
C C10 4 0.2589 0.6090 0.1289 1.0
C C11 4 0.3218 0.7264 0.0882 1.0
C C12 4 0.4836 0.2276 0.5169 1.0
O O13 4 0.0589 0.1816 0.2332 1.0
O O14 4 0.3930 0.1462 0.5645 1.0
O O15 4 0.4194 0.1699 0.0518 1.0
]
|
[0.262,0.536,0.394,0.444,0.219,0.312,0.261,0.448,0.262,0.203,0.353,0.323,0.415,0.4,0.548,0.896,0.51,0.841,0.499,0.328,1.0,0.207,0.166,0.126,0.107,0.107,0.106,0.101,0.1,0.085,0.081,0.071,0.066,0.057,0.056,0.055,0.048,0.048,0.048,0.047]
|
COD
|
2208796
|
AgAsMoO6
|
data_[Ag4Mo4As4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2410]
_cell_length_b [6.5870]
_cell_length_c [7.0950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AgMoAsO6]
_chemical_formula_sum '[Ag4 Mo4 As4 O24]'
_cell_volume [478.6107]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8 0.0059 0.5197 0.4486 0.5
Mo Mo1 4 0.1688 0.7500 0.9490 1.0
As As2 4 0.1596 0.2500 0.0332 1.0
O O3 8 0.1571 0.0444 0.8900 1.0
O O4 4 0.0282 0.2500 0.1747 1.0
O O5 4 0.1017 0.7500 0.1681 1.0
O O6 4 0.1681 0.2500 0.5013 1.0
O O7 4 0.1970 0.7500 0.6468 1.0
]
|
[0.467,0.99,0.572,0.192,0.414,0.762,0.332,0.608,0.69,0.459,0.519,0.765,0.548,0.722,0.63,0.279,0.663,0.865,0.823,0.512,1.0,0.89,0.888,0.702,0.442,0.44,0.436,0.39,0.373,0.31,0.302,0.284,0.244,0.232,0.212,0.203,0.174,0.172,0.171,0.165]
|
COD
|
2014093
|
C9H14AgN5S3
|
data_[Ag2H28C18S6N10]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.2148]
_cell_length_b [10.2148]
_cell_length_c [7.1740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [AgH14C9S3N5]
_chemical_formula_sum '[Ag2 H28 C18 S6 N10]'
_cell_volume [648.2638]
_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 2 0.0000 0.0000 0.0000 1.0
H H1 12 0.1150 0.5380 0.1040 1.0
H H2 12 0.1630 0.6900 0.0920 1.0
H H3 4 0.3333 0.6667 0.9500 1.0
C C4 12 0.1800 0.6260 0.1463 1.0
C C5 6 0.1773 0.3575 0.7500 1.0
S S6 6 0.0063 0.7928 0.7500 1.0
N N7 6 0.1576 0.4592 0.7500 1.0
N N8 4 0.3333 0.6667 0.0774 1.0
]
|
[0.574,0.592,0.262,0.39,0.415,0.496,0.629,0.111,0.838,0.475,0.516,0.998,0.679,0.523,0.453,0.453,0.497,0.7,0.431,0.825,1.0,0.969,0.918,0.862,0.8,0.775,0.742,0.644,0.619,0.618,0.596,0.555,0.537,0.522,0.511,0.477,0.47,0.449,0.385,0.373]
|
COD
|
2235514
|
C10H12N2O4
|
data_[H24C20N4O8]
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 [12.2840]
_cell_length_b [5.6400]
_cell_length_c [7.8810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5NO2]
_chemical_formula_sum '[H24 C20 N4 O8]'
_cell_volume [517.1461]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0378 0.2268 0.2333 1.0
H H1 4 0.0725 0.1644 0.0636 1.0
H H2 4 0.1102 0.5605 0.1266 1.0
H H3 4 0.1537 0.0942 0.2549 1.0
H H4 4 0.1848 0.0010 0.8247 1.0
H H5 4 0.3986 0.1890 0.0507 1.0
C C6 4 0.1009 0.2117 0.1871 1.0
C C7 4 0.1611 0.0568 0.7018 1.0
C C8 4 0.3116 0.6030 0.1147 1.0
C C9 4 0.4121 0.5450 0.0551 1.0
C C10 4 0.4417 0.1860 0.5289 1.0
N N11 4 0.4696 0.7315 0.0265 1.0
O O12 4 0.2601 0.0921 0.6442 1.0
O O13 4 0.2807 0.6995 0.6313 1.0
]
|
[0.244,0.25,0.497,0.393,0.178,0.377,0.979,0.831,0.76,0.649,0.484,0.303,0.957,0.434,0.555,0.687,0.393,0.47,0.812,0.773,1.0,0.222,0.218,0.185,0.138,0.098,0.097,0.089,0.079,0.075,0.075,0.072,0.064,0.054,0.046,0.045,0.045,0.04,0.039,0.037]
|
COD
|
2204256
|
C22H22
|
data_[H44C44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9264]
_cell_length_b [9.2297]
_cell_length_c [7.6075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HC]
_chemical_formula_sum '[H44 C44]'
_cell_volume [807.4183]
_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
[
H H0 4 0.0240 0.1841 0.8032 1.0
H H1 4 0.0942 0.0865 0.5774 1.0
H H2 4 0.1151 0.7083 0.5360 1.0
H H3 4 0.1604 0.1055 0.2949 1.0
H H4 4 0.2650 0.2120 0.3890 1.0
H H5 4 0.2908 0.6451 0.4999 1.0
H H6 4 0.2913 0.0627 0.3005 1.0
H H7 4 0.4173 0.5412 0.0735 1.0
H H8 4 0.4510 0.1348 0.1464 1.0
H H9 4 0.4796 0.7164 0.8499 1.0
H H10 4 0.4990 0.6778 0.5220 1.0
C C11 4 0.0147 0.1088 0.8834 1.0
C C12 4 0.0687 0.6232 0.5208 1.0
C C13 4 0.0857 0.5145 0.4021 1.0
C C14 4 0.1650 0.0387 0.6345 1.0
C C15 4 0.1782 0.5265 0.3044 1.0
C C16 4 0.2416 0.1104 0.3671 1.0
C C17 4 0.2542 0.0348 0.5467 1.0
C C18 4 0.2816 0.5992 0.3852 1.0
C C19 4 0.3563 0.5378 0.1321 1.0
C C20 4 0.3722 0.6055 0.2999 1.0
C C21 4 0.4848 0.6822 0.3892 1.0
]
|
[0.214,0.279,0.207,0.676,0.323,0.282,0.346,0.773,0.345,0.23,0.374,0.37,0.334,0.336,0.245,0.816,0.746,0.503,0.416,0.253,1.0,0.946,0.884,0.582,0.367,0.348,0.293,0.286,0.248,0.237,0.237,0.227,0.22,0.218,0.205,0.176,0.174,0.165,0.155,0.146]
|
COD
|
2242573
|
C9H27BrSi4
|
data_[Si32H216C72Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [15.6497]
_cell_length_b [15.6497]
_cell_length_c [15.6497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Si4H27C9Br]
_chemical_formula_sum '[Si32 H216 C72 Br8]'
_cell_volume [3832.8167]
_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
[
Si Si0 24 0.0147 0.6923 0.8076 1.0
Si Si1 8 0.1553 0.6553 0.8447 1.0
H H2 24 0.0032 0.6778 0.3858 1.0
H H3 24 0.0044 0.6098 0.6806 1.0
H H4 24 0.0358 0.7044 0.6578 1.0
H H5 24 0.0401 0.6586 0.2924 1.0
H H6 24 0.0494 0.0675 0.6331 1.0
H H7 24 0.0522 0.1434 0.5646 1.0
H H8 24 0.0599 0.1753 0.1946 1.0
H H9 24 0.0630 0.1866 0.8227 1.0
H H10 24 0.1195 0.1414 0.6415 1.0
C C11 24 0.0025 0.1910 0.1752 1.0
C C12 24 0.0043 0.1707 0.8079 1.0
C C13 24 0.0605 0.1286 0.6249 1.0
Br Br14 8 0.2401 0.7401 0.7599 1.0
]
|
[0.126,0.283,0.283,0.549,0.31,0.549,0.359,0.252,0.532,0.423,0.532,0.26,0.14,0.382,0.565,0.655,0.655,0.382,0.684,0.98,1.0,0.976,0.933,0.758,0.651,0.646,0.593,0.506,0.378,0.378,0.368,0.338,0.312,0.296,0.294,0.231,0.227,0.195,0.177,0.162]
|
COD
|
2219657
|
C12H12N6O2
|
data_[H24C24N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7396]
_cell_length_b [17.1410]
_cell_length_c [8.6329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C6N3O]
_chemical_formula_sum '[H24 C24 N12 O4]'
_cell_volume [636.3448]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0017 0.6856 0.4627 1.0
H H1 4 0.2256 0.0650 0.2620 1.0
H H2 4 0.2281 0.7431 0.2058 1.0
H H3 4 0.2880 0.0455 0.8752 1.0
H H4 4 0.4051 0.1378 0.3674 1.0
H H5 4 0.4462 0.5864 0.2290 1.0
C C6 4 0.1952 0.6705 0.5449 1.0
C C7 4 0.2592 0.1326 0.7132 1.0
C C8 4 0.3317 0.7133 0.6918 1.0
C C9 4 0.3925 0.0889 0.8610 1.0
C C10 4 0.4222 0.5355 0.0115 1.0
C C11 4 0.4270 0.0857 0.3333 1.0
N N12 4 0.1578 0.5482 0.8887 1.0
N N13 4 0.3323 0.6081 0.5171 1.0
N N14 4 0.3918 0.1947 0.6842 1.0
O O15 4 0.0229 0.6168 0.9201 1.0
]
|
[0.469,0.59,0.357,0.266,0.259,0.515,0.218,0.726,0.462,0.463,0.421,0.386,0.278,0.876,0.814,0.138,0.307,0.747,0.327,0.218,1.0,0.527,0.518,0.461,0.436,0.374,0.212,0.206,0.184,0.129,0.121,0.121,0.115,0.111,0.107,0.106,0.102,0.099,0.087,0.086]
|
COD
|
2105097
|
C3H7NO3
|
data_[H28C12N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8329]
_cell_length_b [8.9119]
_cell_length_c [10.2738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C3NO3]
_chemical_formula_sum '[H28 C12 N4 O12]'
_cell_volume [425.6495]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0978 0.6116 0.1612 1.0
H H1 4 0.1896 0.5658 0.4066 1.0
H H2 4 0.1951 0.7025 0.0648 1.0
H H3 4 0.3777 0.5838 0.1390 1.0
H H4 4 0.3870 0.2432 0.5509 1.0
H H5 4 0.4025 0.1002 0.1222 1.0
H H6 4 0.4509 0.1923 0.7693 1.0
C C7 4 0.1657 0.6124 0.7545 1.0
C C8 4 0.3829 0.7378 0.7527 1.0
C C9 4 0.4866 0.6885 0.3866 1.0
N N10 4 0.2501 0.6542 0.1435 1.0
O O11 4 0.0705 0.1164 0.8309 1.0
O O12 4 0.2477 0.5143 0.8449 1.0
O O13 4 0.2575 0.6457 0.4404 1.0
]
|
[0.469,0.396,0.335,0.349,0.466,0.43,0.305,0.546,0.308,0.342,0.449,0.501,0.426,0.567,0.473,0.461,0.952,0.758,0.548,0.681,1.0,0.744,0.675,0.598,0.573,0.53,0.466,0.461,0.424,0.402,0.389,0.374,0.355,0.343,0.247,0.243,0.221,0.204,0.198,0.19]
|
COD
|
2228023
|
C7H7BrN2O
|
data_[H14C14Br2N4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.6033]
_cell_length_b [5.3915]
_cell_length_c [15.9444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H7C7BrN2O]
_chemical_formula_sum '[H14 C14 Br2 N4 O2]'
_cell_volume [391.8738]
_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 0.0430 0.4095 0.5828 1.0
H H1 2 0.0526 0.3368 0.0491 1.0
H H2 2 0.0880 0.6532 0.3119 1.0
H H3 2 0.1016 0.6285 0.1545 1.0
H H4 2 0.2718 0.8042 0.0015 1.0
H H5 2 0.3768 0.2546 0.2454 1.0
H H6 2 0.4951 0.4971 0.8603 1.0
C C7 2 0.0555 0.2738 0.7015 1.0
C C8 2 0.1330 0.4267 0.6384 1.0
C C9 2 0.1895 0.2986 0.7845 1.0
C C10 2 0.2771 0.0154 0.9062 1.0
C C11 2 0.3452 0.6045 0.6593 1.0
C C12 2 0.4040 0.4794 0.8048 1.0
C C13 2 0.4808 0.6329 0.7416 1.0
Br Br14 2 0.4504 0.8177 0.5734 1.0
N N15 2 0.0951 0.1438 0.8479 1.0
N N16 2 0.1461 0.8758 0.9601 1.0
O O17 2 0.4501 0.5276 0.0884 1.0
]
|
[0.233,0.298,0.262,0.298,0.262,0.466,0.284,0.221,0.365,0.284,0.521,0.216,0.365,0.374,0.44,0.521,0.411,0.374,0.44,0.221,1.0,0.926,0.919,0.906,0.861,0.586,0.528,0.475,0.456,0.455,0.45,0.449,0.437,0.425,0.424,0.422,0.403,0.4,0.393,0.378]
|
COD
|
2019553
|
C18H18N2O4
|
data_[H36C36N4O8]
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 [14.7061]
_cell_length_b [4.5005]
_cell_length_c [11.5889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9NO2]
_chemical_formula_sum '[H36 C36 N4 O8]'
_cell_volume [764.0517]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0347 0.1304 0.2280 1.0
H H1 4 0.1335 0.2475 0.9180 1.0
H H2 4 0.1479 0.7152 0.7779 1.0
H H3 4 0.2468 0.5964 0.4686 1.0
H H4 4 0.3317 0.1208 0.3521 1.0
H H5 4 0.3750 0.1631 0.2341 1.0
H H6 4 0.4133 0.5321 0.4285 1.0
H H7 4 0.4565 0.5748 0.3106 1.0
H H8 4 0.4809 0.2065 0.8869 1.0
C C9 4 0.0733 0.2260 0.0689 1.0
C C10 4 0.0775 0.0854 0.1762 1.0
C C11 4 0.1367 0.1563 0.9902 1.0
C C12 4 0.1454 0.6214 0.7062 1.0
C C13 4 0.2044 0.5497 0.5207 1.0
C C14 4 0.2098 0.6885 0.6290 1.0
C C15 4 0.2861 0.5988 0.1573 1.0
C C16 4 0.3545 0.2329 0.8004 1.0
C C17 4 0.4335 0.0682 0.8622 1.0
N N18 4 0.0015 0.0611 0.5490 1.0
O O19 4 0.2812 0.0280 0.7616 1.0
O O20 4 0.3456 0.5482 0.0944 1.0
]
|
[0.258,0.698,0.477,0.466,0.46,0.526,0.824,0.693,0.503,0.35,0.46,0.974,0.357,0.718,0.924,0.731,0.89,0.698,0.53,0.165,1.0,0.804,0.663,0.567,0.562,0.362,0.348,0.342,0.284,0.25,0.249,0.229,0.229,0.21,0.177,0.171,0.167,0.162,0.136,0.127]
|
COD
|
2237095
|
C3H6ClN3O4
|
data_[H24C12N12Cl4O16]
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 [Cmc2_1]
_cell_length_a [6.6807]
_cell_length_b [10.4409]
_cell_length_c [9.9707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [H6C3N3ClO4]
_chemical_formula_sum '[H24 C12 N12 Cl4 O16]'
_cell_volume [695.4815]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2305 0.3773 0.6596 1.0
H H1 8 0.2443 0.1707 0.0081 1.0
H H2 4 0.0000 0.4581 0.4457 1.0
H H3 4 0.0000 0.4830 0.0808 1.0
C C4 8 0.1613 0.3512 0.5785 1.0
C C5 4 0.0000 0.2497 0.6017 1.0
N N6 4 0.0000 0.1403 0.5026 1.0
N N7 4 0.0000 0.1881 0.7388 1.0
N N8 4 0.0000 0.4430 0.5346 1.0
Cl Cl9 4 0.0000 0.3426 0.2434 1.0
O O10 8 0.1625 0.1004 0.4675 1.0
O O11 4 0.0000 0.0713 0.7449 1.0
O O12 4 0.0000 0.2614 0.8318 1.0
]
|
[0.467,0.4,0.407,0.407,0.738,0.62,0.62,0.738,0.542,0.542,0.424,0.313,0.313,0.424,0.866,0.866,0.679,0.679,0.367,0.653,1.0,0.685,0.41,0.41,0.364,0.354,0.346,0.325,0.277,0.276,0.263,0.259,0.254,0.246,0.245,0.23,0.222,0.215,0.188,0.184]
|
COD
|
2243903
|
C3H3ClN2
|
data_[H36C36N24Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.9122]
_cell_length_b [17.6410]
_cell_length_c [4.9878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H3C3N2Cl]
_chemical_formula_sum '[H36 C36 N24 Cl12]'
_cell_volume [1312.1212]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0056 0.6828 0.4389 0.5
H H1 8 0.0562 0.6579 0.2974 0.5
H H2 8 0.0571 0.5266 0.2470 1.0
H H3 8 0.0962 0.1339 0.2390 1.0
H H4 8 0.1441 0.7172 0.9612 0.5
H H5 8 0.2031 0.6279 0.6610 1.0
C C6 8 0.0847 0.5600 0.1224 1.0
C C7 8 0.0854 0.1877 0.2724 1.0
C C8 8 0.1359 0.5455 0.8992 1.0
C C9 8 0.1664 0.6150 0.8107 1.0
C C10 4 0.1234 0.2500 0.1505 1.0
N N11 8 0.0273 0.2119 0.4568 1.0
N N12 8 0.0843 0.6346 0.1660 1.0
N N13 8 0.1343 0.6682 0.9752 1.0
Cl Cl14 8 0.1591 0.0417 0.7633 1.0
Cl Cl15 4 0.2026 0.2500 0.9007 1.0
]
|
[0.85,0.848,0.616,0.528,0.934,0.691,0.337,0.449,0.426,0.643,0.173,0.862,0.62,0.619,0.206,0.205,0.286,0.503,0.111,0.265,1.0,0.74,0.517,0.443,0.294,0.291,0.28,0.263,0.255,0.235,0.21,0.187,0.187,0.163,0.136,0.135,0.125,0.112,0.111,0.108]
|
COD
|
2105849
|
C3H7NO2
|
data_[H28C12N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.9522]
_cell_length_b [7.6818]
_cell_length_c [8.1087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO2]
_chemical_formula_sum '[H28 C12 N4 O8]'
_cell_volume [370.7590]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0009 0.8883 0.5656 1.0
H H1 4 0.0805 0.6709 0.1266 1.0
H H2 4 0.0944 0.4851 0.5339 1.0
H H3 4 0.0983 0.3588 0.0961 1.0
H H4 4 0.1001 0.1553 0.5136 1.0
H H5 4 0.1298 0.6251 0.3956 1.0
H H6 4 0.2044 0.4320 0.3656 1.0
C C7 4 0.0299 0.0939 0.4227 1.0
C C8 4 0.1915 0.5228 0.4463 1.0
C C9 4 0.2044 0.0489 0.2972 1.0
N N10 4 0.0840 0.4368 0.0139 1.0
O O11 4 0.2134 0.8236 0.7167 1.0
O O12 4 0.2387 0.1059 0.7795 1.0
]
|
[0.323,0.496,0.425,0.356,0.405,0.624,0.395,0.395,0.485,0.485,0.624,0.783,0.525,0.295,0.608,0.687,0.645,0.687,0.655,0.644,1.0,0.389,0.35,0.203,0.179,0.15,0.142,0.139,0.138,0.135,0.134,0.132,0.123,0.109,0.106,0.105,0.101,0.089,0.085,0.081]
|
COD
|
2015570
|
B6Ba3O12
|
data_[Ba18B36O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [12.5310]
_cell_length_b [12.5310]
_cell_length_c [12.7210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ba(BO2)2]
_chemical_formula_sum '[Ba18 B36 O72]'
_cell_volume [1729.9093]
_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
[
Ba Ba0 18 0.0029 0.6422 0.1177 1.0
B B1 18 0.1230 0.0214 0.7554 1.0
B B2 18 0.1305 0.0438 0.4938 1.0
O O3 18 0.0215 0.1186 0.2539 1.0
O O4 18 0.0412 0.1239 0.9961 1.0
O O5 18 0.1408 0.7117 0.9297 1.0
O O6 18 0.1699 0.4173 0.1557 1.0
]
|
[0.875,0.926,0.827,0.996,0.966,0.746,0.897,0.91,0.707,0.514,0.992,0.585,0.578,0.906,0.944,0.897,0.524,0.636,0.767,0.4,1.0,0.652,0.631,0.533,0.528,0.494,0.477,0.466,0.377,0.375,0.364,0.36,0.356,0.289,0.26,0.241,0.22,0.219,0.215,0.162]
|
COD
|
2234067
|
C12H18N4O6
|
data_[H36C24N8O12]
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 [10.8587]
_cell_length_b [8.3068]
_cell_length_c [8.8465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C6N2O3]
_chemical_formula_sum '[H36 C24 N8 O12]'
_cell_volume [786.3622]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0137 0.7057 0.7719 1.0
H H1 4 0.0377 0.1364 0.5862 1.0
H H2 4 0.0799 0.7489 0.9385 1.0
H H3 4 0.2514 0.5771 0.2485 1.0
H H4 4 0.2823 0.6514 0.0964 1.0
H H5 4 0.3626 0.2002 0.9704 1.0
H H6 4 0.3745 0.5280 0.1899 1.0
H H7 4 0.4193 0.7110 0.3877 1.0
H H8 4 0.4520 0.7159 0.7355 1.0
C C9 4 0.0009 0.7278 0.8746 1.0
C C10 4 0.0814 0.1294 0.1260 1.0
C C11 4 0.2048 0.1298 0.2247 1.0
C C12 4 0.2977 0.0024 0.2006 1.0
C C13 4 0.3173 0.6145 0.1974 1.0
C C14 4 0.3840 0.7478 0.2854 1.0
N N15 4 0.0590 0.0003 0.0465 1.0
N N16 4 0.2295 0.2420 0.3245 1.0
O O17 4 0.2975 0.6187 0.7954 1.0
O O18 4 0.3490 0.2263 0.4079 1.0
O O19 4 0.3647 0.0150 0.1056 1.0
]
|
[0.359,0.334,0.302,0.339,0.197,0.184,0.399,0.261,0.238,0.339,0.485,0.37,0.157,0.302,0.521,0.523,0.502,0.46,0.197,0.497,1.0,0.696,0.627,0.515,0.437,0.372,0.239,0.235,0.218,0.206,0.201,0.192,0.184,0.176,0.161,0.16,0.141,0.121,0.119,0.114]
|
COD
|
2014790
|
AlGeLi
|
data_[Li4Al4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9784]
_cell_length_b [5.9784]
_cell_length_c [5.9784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiAlGe]
_chemical_formula_sum '[Li4 Al4 Ge4]'
_cell_volume [213.6756]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.7500 1.0
Al Al1 4 0.2500 0.2500 0.2500 1.0
Ge Ge2 4 0.0000 0.0000 0.5000 1.0
]
|
[0.689,0.287,0.759,0.934,0.934,0.589,0.589,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.722,0.423,0.35,0.232,0.209,0.137,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2203214
|
C4H6N2O
|
data_[H96C64N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [11.7220]
_cell_length_b [16.9450]
_cell_length_c [9.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H6C4N2O]
_chemical_formula_sum '[H96 C64 N32 O16]'
_cell_volume [1966.0327]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0240 0.0767 0.3907 1.0
H H1 16 0.0528 0.0834 0.5450 1.0
H H2 16 0.1008 0.3171 0.0794 1.0
H H3 16 0.1039 0.3531 0.6866 1.0
H H4 16 0.1111 0.4332 0.2803 1.0
H H5 16 0.1174 0.0045 0.0801 1.0
C C6 16 0.0038 0.1829 0.9151 1.0
C C7 16 0.0284 0.1899 0.4565 1.0
C C8 16 0.0662 0.1058 0.4573 1.0
C C9 16 0.0689 0.2535 0.3862 1.0
N N10 16 0.0617 0.2877 0.0257 1.0
N N11 16 0.0829 0.2102 0.9984 1.0
O O12 16 0.0031 0.1111 0.8766 1.0
]
|
[0.442,0.442,0.47,0.589,0.806,0.518,0.767,0.767,0.954,0.474,0.636,0.751,0.926,0.954,0.308,0.897,0.865,0.932,0.572,0.932,1.0,0.458,0.399,0.123,0.122,0.111,0.105,0.087,0.081,0.065,0.061,0.057,0.057,0.041,0.037,0.037,0.012,0.011,0.011,0.01]
|
COD
|
2013238
|
CoH5KO9P2
|
data_[K4Co4P8H20O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
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 [Pnma]
_cell_length_a [15.4724]
_cell_length_b [7.7881]
_cell_length_c [6.4942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KCoP2H5O9]
_chemical_formula_sum '[K4 Co4 P8 H20 O36]'
_cell_volume [782.5550]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0349 0.7500 0.8821 1.0
Co Co1 4 0.1951 0.2500 0.0615 1.0
P P2 8 0.1360 0.5613 0.3612 1.0
H H3 8 0.0180 0.5160 0.4940 0.5
H H4 8 0.0960 0.1560 0.7180 1.0
H H5 8 0.2330 0.6630 0.9120 1.0
O O6 8 0.0753 0.5311 0.5457 1.0
O O7 8 0.1149 0.0571 0.1864 1.0
O O8 8 0.2289 0.5616 0.4301 1.0
O O9 4 0.1056 0.2500 0.8090 1.0
O O10 4 0.1125 0.7500 0.2732 1.0
O O11 4 0.2153 0.7500 0.8164 1.0
]
|
[0.809,0.431,0.663,0.303,0.756,0.683,0.208,0.812,0.312,0.229,0.936,0.235,0.687,0.644,0.519,0.648,0.644,0.551,0.394,0.629,1.0,0.92,0.85,0.812,0.697,0.676,0.668,0.662,0.66,0.601,0.593,0.583,0.577,0.572,0.57,0.55,0.542,0.523,0.513,0.502]
|
COD
|
2300592
|
C96H126Mg3N36
|
data_[Mg1.5003H126C96N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.6712]
_cell_length_b [10.6712]
_cell_length_c [24.6546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mg1.5003H126C96N36]
_chemical_formula_sum '[Mg1.5003 H126 C96 N36]'
_cell_volume [2431.3927]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 -0.0000 0.0000 0.5000 0.5001
H H1 18 0.0012 0.5548 0.8661 0.45
H H2 18 0.0095 0.6297 0.6168 1.0
H H3 18 0.0144 0.5096 0.8640 0.55
H H4 18 0.0214 0.2072 0.9494 1.0
H H5 18 0.0246 0.2611 0.8229 0.55
H H6 18 0.0314 0.2119 0.8346 0.45
H H7 18 0.0616 0.2089 0.1678 0.45
H H8 18 0.0735 0.9173 0.1583 0.55
H H9 18 0.0758 0.5727 0.9611 1.0
H H10 18 0.0814 0.1979 0.7209 1.0
C C11 18 0.0104 0.4555 0.2210 1.0
C C12 18 0.0204 0.2389 0.6995 1.0
C C13 18 0.0396 0.6040 0.7271 1.0
C C14 18 0.0560 0.2548 0.6406 1.0
C C15 18 0.0721 0.5839 0.8311 1.0
C C16 6 0.0000 0.0000 0.3702 1.0
N N17 18 0.0412 0.1428 0.6100 1.0
N N18 18 0.0734 0.1830 0.5564 1.0
]
|
[0.481,0.499,0.422,0.217,0.441,0.894,0.976,0.965,0.983,0.502,0.22,0.293,0.68,0.629,0.652,0.227,0.738,0.629,0.712,0.422,1.0,0.808,0.804,0.672,0.512,0.476,0.363,0.295,0.271,0.264,0.248,0.236,0.231,0.208,0.189,0.174,0.149,0.135,0.135,0.133]
|
COD
|
2241717
|
Ca2H8Mn2O17Si4
|
data_[Ca4Mn4Si8H16O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.0360]
_cell_length_b [6.1683]
_cell_length_c [11.9601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca2Mn2Si4H8O17]
_chemical_formula_sum '[Ca4 Mn4 Si8 H16 O34]'
_cell_volume [666.4087]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2052 0.4839 0.2603 1.0
Mn Mn1 4 0.2492 0.2373 0.9991 1.0
Si Si2 4 0.0356 0.9873 0.1512 1.0
Si Si3 4 0.1045 0.0016 0.3955 1.0
H H4 4 0.0860 0.4670 0.7780 1.0
H H5 4 0.0940 0.5410 0.6790 1.0
H H6 4 0.1170 0.5290 0.9050 1.0
H H7 4 0.2080 0.7600 0.4640 1.0
O O8 4 0.0076 0.9891 0.7143 1.0
O O9 4 0.0570 0.4743 0.7213 1.0
O O10 4 0.1260 0.9855 0.9082 1.0
O O11 4 0.1302 0.2031 0.1276 1.0
O O12 4 0.1317 0.4886 0.9535 1.0
O O13 4 0.1348 0.7699 0.1308 1.0
O O14 4 0.1817 0.7611 0.4053 1.0
O O15 4 0.2231 0.1913 0.3854 1.0
O O16 2 0.0000 0.0402 0.5000 1.0
]
|
[0.827,0.815,0.919,0.524,0.587,0.908,0.471,0.69,0.464,0.424,0.429,0.666,0.443,0.689,0.596,0.399,0.328,0.409,0.81,0.914,1.0,0.714,0.537,0.499,0.474,0.443,0.41,0.408,0.399,0.393,0.387,0.381,0.38,0.37,0.368,0.344,0.341,0.339,0.315,0.276]
|
COD
|
4320510
|
data_[Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.5397]
_cell_length_b [3.5397]
_cell_length_c [3.5397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ni]
_chemical_formula_sum '[Ni4]'
_cell_volume [44.3520]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.0000 0.0000 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
|
COD
|
2222252
|
C10H8ClN
|
data_[H32C40N4Cl4]
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 [Pca2_1]
_cell_length_a [12.7961]
_cell_length_b [5.0660]
_cell_length_c [13.1181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H8C10NCl]
_chemical_formula_sum '[H32 C40 N4 Cl4]'
_cell_volume [850.3814]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0266 0.7299 0.0377 1.0
H H1 4 0.0285 0.8208 0.2134 1.0
H H2 4 0.0300 0.6137 0.4387 1.0
H H3 4 0.1123 0.8513 0.4418 1.0
H H4 4 0.1127 0.6971 0.6345 1.0
H H5 4 0.1260 0.6181 0.3606 1.0
H H6 4 0.1427 0.1293 0.2793 1.0
H H7 4 0.2154 0.4675 0.7497 1.0
C C8 4 0.0726 0.8606 0.0639 1.0
C C9 4 0.0743 0.9136 0.1691 1.0
C C10 4 0.1037 0.6615 0.4301 1.0
C C11 4 0.1370 0.9967 0.9988 1.0
C C12 4 0.1411 0.0969 0.2080 1.0
C C13 4 0.1604 0.5667 0.6111 1.0
C C14 4 0.1690 0.5106 0.5053 1.0
C C15 4 0.2067 0.1930 0.0355 1.0
C C16 4 0.2081 0.2386 0.1424 1.0
C C17 4 0.2208 0.4323 0.6787 1.0
N N18 4 0.2320 0.3289 0.4682 1.0
Cl Cl19 4 0.1308 0.9331 0.8693 1.0
]
|
[0.409,0.409,0.609,0.393,0.832,0.837,0.465,0.15,0.465,0.556,0.458,0.556,0.458,0.457,0.457,0.851,0.302,0.683,0.683,0.302,1.0,0.982,0.718,0.449,0.437,0.332,0.298,0.295,0.293,0.292,0.29,0.279,0.267,0.226,0.222,0.215,0.204,0.202,0.197,0.197]
|
COD
|
2240851
|
C10H8O3
|
data_[H16C20O6]
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 [P-1]
_cell_length_a [6.7560]
_cell_length_b [7.9880]
_cell_length_c [7.9910]
_cell_angle_alpha [94.4800]
_cell_angle_beta [108.2700]
_cell_angle_gamma [103.3100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C10O3]
_chemical_formula_sum '[H16 C20 O6]'
_cell_volume [393.2050]
_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 0.1271 0.7045 0.0618 1.0
H H1 2 0.1753 0.3855 0.6331 1.0
H H2 2 0.1800 0.5948 0.4907 1.0
H H3 2 0.2306 0.4333 0.1123 1.0
H H4 2 0.4095 0.4145 0.6130 1.0
H H5 2 0.4369 0.0798 0.8665 1.0
H H6 2 0.4706 0.1899 0.4597 1.0
H H7 2 0.4861 0.6728 0.9249 1.0
C C8 2 0.0132 0.7496 0.0745 1.0
C C9 2 0.0527 0.8696 0.6575 1.0
C C10 2 0.0584 0.9005 0.1967 1.0
C C11 2 0.1070 0.0325 0.7810 1.0
C C12 2 0.1776 0.2129 0.4293 1.0
C C13 2 0.1985 0.3325 0.0269 1.0
C C14 2 0.2523 0.3868 0.5461 1.0
C C15 2 0.3215 0.1334 0.3994 1.0
C C16 2 0.3221 0.1214 0.8824 1.0
C C17 2 0.3681 0.2688 0.0053 1.0
O O18 2 0.1952 0.8087 0.6321 1.0
O O19 2 0.2075 0.5148 0.4348 1.0
O O20 2 0.2722 0.9801 0.2909 1.0
]
|
[0.274,0.339,0.288,0.622,0.621,0.433,0.321,0.938,0.176,0.887,0.38,0.355,0.159,0.389,0.517,0.553,0.966,0.991,0.532,0.517,1.0,0.959,0.706,0.461,0.293,0.231,0.205,0.2,0.186,0.178,0.175,0.168,0.164,0.159,0.157,0.151,0.151,0.138,0.137,0.134]
|
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