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
|
2108844
|
H8MgO8Te
|
data_[Mg4Te4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.3282]
_cell_length_b [5.3282]
_cell_length_c [20.6725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [MgTeO8]
_chemical_formula_sum '[Mg4 Te4 O32]'
_cell_volume [586.8864]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.0000 0.0000 0.5000 0.932
Te Te1 4 0.0000 0.0000 0.5000 0.068
Te Te2 4 0.0000 0.0000 0.0000 0.932
Mg Mg3 4 0.0000 0.0000 0.0000 0.068
O O4 16 0.1561 0.6783 0.0016 0.736
O O5 16 0.1561 0.1783 0.2484 0.264
O O6 8 0.0000 0.0000 0.0954 1.0
O O7 8 0.0000 0.0000 0.4011 1.0
]
|
[0.573,0.386,0.989,0.735,0.605,0.392,0.829,0.959,0.815,0.829,0.573,0.735,0.902,0.848,0.572,0.757,0.559,0.386,0.625,0.784,1.0,0.888,0.699,0.69,0.683,0.68,0.464,0.443,0.39,0.294,0.29,0.273,0.196,0.166,0.115,0.112,0.11,0.102,0.091,0.079]
|
COD
|
2104883
|
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 [8.9790]
_cell_length_b [8.9790]
_cell_length_c [9.5973]
_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 [670.0939]
_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 0.0369 0.1933 0.8604 1.0
H H2 12 0.0390 0.4340 0.8620 1.0
H H3 12 0.0513 0.2921 0.6305 1.0
H H4 12 0.1660 0.4710 0.9600 1.0
C C5 12 0.1424 0.2954 0.8289 1.0
S S6 2 0.3333 0.6667 0.2500 1.0
N N7 12 0.1425 0.4517 0.8746 1.0
O O8 12 0.2099 0.5634 0.3536 0.3333
O O9 12 0.2217 0.5053 0.1823 0.3333
]
|
[0.205,0.495,0.302,0.22,0.254,0.577,0.474,0.683,0.474,0.126,0.623,0.81,0.446,0.6,0.725,0.354,0.623,0.463,0.766,0.83,1.0,0.642,0.625,0.35,0.348,0.255,0.245,0.245,0.238,0.23,0.227,0.226,0.218,0.212,0.203,0.197,0.192,0.181,0.179,0.174]
|
COD
|
2224578
|
C12H36CoN3O15S6
|
data_[Co3H108C36S18N9.0006O45.0018]
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 [R-3]
_cell_length_a [11.5260]
_cell_length_b [11.5260]
_cell_length_c [19.9980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Co3H108C36S18N9.0006O45.0018]
_chemical_formula_sum '[Co3 H108 C36 S18 N9.0006 O45.0018]'
_cell_volume [2300.7765]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 3 0.0000 0.0000 0.0000 1.0
H H1 18 0.0079 0.2005 0.3764 1.0
H H2 18 0.0094 0.2266 0.1863 1.0
H H3 18 0.0173 0.6312 0.9718 1.0
H H4 18 0.0175 0.3981 0.4787 1.0
H H5 18 0.0340 0.7480 0.4953 1.0
H H6 18 0.0429 0.6133 0.3511 1.0
C C7 18 0.0205 0.2931 0.1541 1.0
C C8 18 0.0211 0.7395 0.6394 1.0
S S9 18 0.0660 0.4848 0.7459 1.0
N N10 18 0.0023 0.0097 0.5143 0.1667
N N11 6 0.0000 0.0000 0.2514 1.0
O O12 18 0.0018 0.8940 0.2519 1.0
O O13 18 0.0047 0.9113 0.4465 0.1667
O O14 18 0.0271 0.8705 0.9446 1.0
O O15 18 0.0327 0.0873 0.5317 0.1667
O O16 18 0.0394 0.9263 0.4797 0.1667
]
|
[0.28,0.329,0.266,0.226,0.448,0.792,0.753,0.612,0.596,0.424,0.221,0.297,0.604,0.71,0.363,0.28,0.485,0.297,0.11,0.439,1.0,0.456,0.428,0.413,0.34,0.312,0.307,0.291,0.278,0.277,0.27,0.268,0.266,0.262,0.254,0.238,0.229,0.228,0.228,0.226]
|
COD
|
2241733
|
GeLi2Mo3O8
|
data_[Li4Ge2Mo6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7268]
_cell_length_b [5.7268]
_cell_length_c [9.9841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2GeMo3O8]
_chemical_formula_sum '[Li4 Ge2 Mo6 O16]'
_cell_volume [283.5722]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0810 1.0
Li Li1 2 0.3333 0.6667 0.4900 1.0
Ge Ge2 2 0.3333 0.6667 0.0939 1.0
Mo Mo3 6 0.1894 0.3788 0.8089 1.0
O O4 6 0.0410 0.5205 0.9536 1.0
O O5 6 0.1704 0.3408 0.1906 1.0
O O6 2 0.0000 0.0000 0.3974 1.0
O O7 2 0.3333 0.6667 0.6680 1.0
]
|
[0.723,0.66,0.66,0.197,0.613,0.847,0.613,0.197,0.847,0.399,0.399,0.506,0.506,0.415,0.415,0.401,0.36,0.401,0.36,0.579,1.0,0.704,0.623,0.609,0.592,0.564,0.536,0.534,0.522,0.501,0.474,0.455,0.437,0.427,0.38,0.254,0.25,0.247,0.244,0.231]
|
COD
|
2300484
|
F3NaNi
|
data_[Na4Ni4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0294]
_cell_length_b [10.0534]
_cell_length_c [7.3938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaNiF3]
_chemical_formula_sum '[Na4 Ni4 F12]'
_cell_volume [225.1839]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2540 0.2500 1.0
Ni Ni1 4 0.0000 0.0000 0.0000 1.0
F F2 8 0.0000 0.3727 0.5576 1.0
F F3 4 0.0000 0.0724 0.7500 1.0
]
|
[0.713,0.809,0.547,0.483,0.866,0.944,0.726,0.824,0.267,0.577,0.84,0.962,0.98,0.773,0.692,0.614,0.526,0.854,0.897,0.826,1.0,0.659,0.532,0.44,0.379,0.304,0.233,0.198,0.196,0.153,0.134,0.126,0.115,0.113,0.11,0.08,0.048,0.021,0.013,0.008]
|
COD
|
2103080
|
Ag7GeISe5
|
data_[Ag27.984Ge4Se20I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.9558]
_cell_length_b [10.9558]
_cell_length_c [10.9558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ag27.984Ge4Se20I4]
_chemical_formula_sum '[Ag27.984 Ge4 Se20 I4]'
_cell_volume [1315.0198]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 48 0.0012 0.1646 0.1646 0.319
Ag Ag1 48 0.0446 0.2438 0.2438 0.264
Ge Ge2 4 0.0000 0.0000 0.5000 1.0
Se Se3 16 0.1239 0.1239 0.6239 1.0
Se Se4 16 0.2220 0.2220 0.2220 0.25
I I5 4 0.0000 0.0000 0.0000 1.0
]
|
[0.313,0.521,0.476,0.761,0.476,0.476,0.476,0.834,0.834,0.968,0.968,0.84,0.84,0.814,0.618,0.618,0.781,0.397,0.781,0.397,1.0,0.956,0.377,0.357,0.344,0.343,0.342,0.263,0.258,0.247,0.241,0.227,0.214,0.214,0.208,0.184,0.148,0.138,0.134,0.125]
|
COD
|
4315791
|
Na4Si23
|
data_[Na8Si46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [10.1982]
_cell_length_b [10.1982]
_cell_length_c [10.1982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Na4Si23]
_chemical_formula_sum '[Na8 Si46]'
_cell_volume [1060.6463]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.2500 0.5000 1.0
Na Na1 2 0.0000 0.0000 0.0000 1.0
Si Si2 24 0.0000 0.3077 0.1175 1.0
Si Si3 16 0.1851 0.1851 0.1851 1.0
Si Si4 6 0.0000 0.5000 0.2500 1.0
]
|
[0.136,0.136,0.193,0.193,0.216,0.216,0.237,0.237,0.274,0.274,0.307,0.307,0.337,0.337,0.351,0.351,0.365,0.365,0.391,0.391,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
|
COD
|
2218368
|
C3H4N4O
|
data_[H16C12N16O4]
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 [3.6944]
_cell_length_b [17.5270]
_cell_length_c [7.7020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3N4O]
_chemical_formula_sum '[H16 C12 N16 O4]'
_cell_volume [455.2423]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2288 0.5460 1.0
H H1 4 0.2928 0.5240 0.1332 1.0
H H2 4 0.3327 0.1630 0.2279 1.0
H H3 4 0.3600 0.0098 0.1837 1.0
C C4 4 0.1247 0.1628 0.1079 1.0
C C5 4 0.3302 0.6298 0.6509 1.0
C C6 4 0.3856 0.0819 0.6923 1.0
N N7 4 0.0410 0.7252 0.4912 1.0
N N8 4 0.0472 0.6005 0.4877 1.0
N N9 4 0.3377 0.7056 0.6593 1.0
N N10 4 0.4466 0.0073 0.7168 1.0
O O11 4 0.1118 0.1116 0.5520 1.0
]
|
[0.274,0.562,0.407,0.43,0.287,0.923,0.651,0.528,0.38,0.627,0.303,0.461,0.578,0.944,0.34,0.59,0.442,0.504,0.494,0.266,1.0,0.148,0.144,0.087,0.074,0.065,0.063,0.053,0.052,0.044,0.044,0.041,0.041,0.041,0.039,0.038,0.035,0.033,0.031,0.03]
|
COD
|
2239863
|
C12H20N2S4
|
data_[H20C12S4N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6773]
_cell_length_b [6.9433]
_cell_length_c [9.5135]
_cell_angle_alpha [102.6350]
_cell_angle_beta [107.5390]
_cell_angle_gamma [99.4620]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C6S2N]
_chemical_formula_sum '[H20 C12 S4 N2]'
_cell_volume [397.6091]
_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 0.0129 0.2816 0.7772 1.0
H H1 2 0.0216 0.1106 0.6427 1.0
H H2 2 0.1680 0.8496 0.8346 1.0
H H3 2 0.1973 0.0642 0.1823 1.0
H H4 2 0.2398 0.6605 0.8788 1.0
H H5 2 0.3338 0.2661 0.3116 1.0
H H6 2 0.3670 0.0466 0.5945 1.0
H H7 2 0.3948 0.2004 0.1645 1.0
H H8 2 0.3967 0.8187 0.3128 1.0
H H9 2 0.4345 0.2662 0.5794 1.0
C C10 2 0.0402 0.3854 0.5979 1.0
C C11 2 0.0580 0.5944 0.6513 1.0
C C12 2 0.0843 0.2519 0.7029 1.0
C C13 2 0.1194 0.7045 0.8194 1.0
C C14 2 0.2772 0.2016 0.2027 1.0
C C15 2 0.4534 0.1829 0.6484 1.0
S S16 2 0.1017 0.3396 0.1090 1.0
S S17 2 0.3701 0.2848 0.8053 1.0
N N18 2 0.0169 0.7070 0.5528 1.0
]
|
[0.228,0.322,0.287,0.364,0.315,0.435,0.382,0.159,0.601,0.606,0.31,0.557,0.332,0.526,0.227,0.46,0.363,0.49,0.227,0.225,1.0,0.858,0.775,0.751,0.69,0.672,0.666,0.647,0.619,0.615,0.612,0.578,0.562,0.545,0.529,0.526,0.518,0.509,0.495,0.449]
|
COD
|
2012271
|
C7H5N3O2S
|
data_[H20C28S4N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7715]
_cell_length_b [15.6399]
_cell_length_c [13.6635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7SN3O2]
_chemical_formula_sum '[H20 C28 S4 N12 O8]'
_cell_volume [786.0993]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0206 0.0883 0.9980 1.0
H H1 4 0.0514 0.2403 0.7072 1.0
H H2 4 0.0819 0.0008 0.4088 1.0
H H3 4 0.1502 0.1647 0.0657 1.0
H H4 4 0.4401 0.1895 0.8529 1.0
C C5 4 0.0250 0.0370 0.6439 1.0
C C6 4 0.0418 0.6242 0.8622 1.0
C C7 4 0.1076 0.1811 0.7143 1.0
C C8 4 0.2545 0.0079 0.7303 1.0
C C9 4 0.3372 0.1512 0.8003 1.0
C C10 4 0.3477 0.0574 0.1224 1.0
C C11 4 0.4167 0.0640 0.8092 1.0
S S12 4 0.3967 0.5966 0.2631 1.0
N N13 4 0.1505 0.1093 0.0543 1.0
N N14 4 0.2839 0.6569 0.9524 1.0
N N15 4 0.3585 0.5262 0.6093 1.0
O O16 4 0.3449 0.7350 0.9585 1.0
O O17 4 0.4215 0.6068 0.0191 1.0
]
|
[0.305,0.309,0.6,0.616,0.316,0.507,0.582,0.387,0.563,0.68,0.284,0.351,0.439,0.27,0.297,0.415,0.647,0.731,0.594,0.252,1.0,0.361,0.289,0.2,0.19,0.188,0.143,0.139,0.137,0.136,0.135,0.129,0.127,0.123,0.118,0.117,0.117,0.116,0.11,0.106]
|
COD
|
2219379
|
C14H16N2O6
|
data_[H32C28N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3280]
_cell_length_b [7.7690]
_cell_length_c [8.3720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7NO3]
_chemical_formula_sum '[H32 C28 N4 O12]'
_cell_volume [733.3226]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0232 0.2053 0.5282 1.0
H H1 4 0.1437 0.1096 0.1850 1.0
H H2 4 0.1740 0.6830 0.7860 1.0
H H3 4 0.3238 0.2417 0.9686 1.0
H H4 4 0.3725 0.0828 0.2776 1.0
H H5 4 0.4311 0.1227 0.9378 1.0
H H6 4 0.4755 0.1034 0.4154 1.0
H H7 4 0.4815 0.2005 0.2522 1.0
C C8 4 0.0135 0.1763 0.0168 1.0
C C9 4 0.0736 0.6107 0.5938 1.0
C C10 4 0.0858 0.0652 0.1099 1.0
C C11 4 0.1932 0.6286 0.1514 1.0
C C12 4 0.2757 0.5502 0.2883 1.0
C C13 4 0.3729 0.2022 0.8873 1.0
C C14 4 0.4298 0.1611 0.3289 1.0
N N15 4 0.1513 0.7185 0.6923 1.0
O O16 4 0.1728 0.5554 0.0226 1.0
O O17 4 0.2984 0.1118 0.7608 1.0
O O18 4 0.3140 0.6295 0.4040 1.0
]
|
[0.31,0.416,0.281,0.31,0.5,0.298,0.199,0.216,0.254,0.216,0.22,0.89,0.482,0.436,0.467,0.377,0.447,0.126,0.608,0.682,1.0,0.507,0.216,0.209,0.182,0.153,0.14,0.1,0.085,0.079,0.079,0.079,0.077,0.072,0.069,0.061,0.06,0.057,0.057,0.055]
|
COD
|
2237623
|
C9H7BrO2
|
data_[H28C36Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0846]
_cell_length_b [7.9104]
_cell_length_c [10.9330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C9BrO2]
_chemical_formula_sum '[H28 C36 Br4 O8]'
_cell_volume [818.7057]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0297 0.2053 0.0807 1.0
H H1 4 0.1348 0.5872 0.7974 1.0
H H2 4 0.1470 0.0845 0.7238 1.0
H H3 4 0.2276 0.2418 0.2764 1.0
H H4 4 0.3148 0.7175 0.3236 1.0
H H5 4 0.4920 0.1253 0.3045 1.0
H H6 4 0.4982 0.2013 0.9777 1.0
C C7 4 0.1031 0.1434 0.4626 1.0
C C8 4 0.1239 0.2415 0.0786 1.0
C C9 4 0.2062 0.1739 0.7053 1.0
C C10 4 0.2106 0.5942 0.8782 1.0
C C11 4 0.2132 0.0135 0.4807 1.0
C C12 4 0.3170 0.7098 0.8934 1.0
C C13 4 0.3249 0.0006 0.5995 1.0
C C14 4 0.4279 0.7196 0.0121 1.0
C C15 4 0.4323 0.6165 0.1148 1.0
Br Br16 4 0.2256 0.0434 0.0467 1.0
O O17 4 0.0031 0.1614 0.3620 1.0
O O18 4 0.3359 0.1001 0.7047 1.0
]
|
[0.25,0.418,0.354,0.327,0.3,0.55,0.364,0.341,0.809,0.229,0.524,0.61,0.36,0.364,0.426,0.426,0.721,0.354,0.509,0.618,1.0,0.912,0.87,0.78,0.73,0.659,0.56,0.484,0.481,0.474,0.472,0.447,0.424,0.423,0.393,0.389,0.388,0.38,0.359,0.356]
|
COD
|
2100304
|
C7H3D2NO4
|
data_[H25.28C28N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7217]
_cell_length_b [11.1545]
_cell_length_c [6.5112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H25.28C28N4O16]
_chemical_formula_sum '[H25.28 C28 N4 O16]'
_cell_volume [669.9932]
_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
[
H H0 4 0.0074 0.0462 0.2890 0.2
H H1 4 0.1162 0.2371 0.3006 0.88
H H2 4 0.3121 0.6778 0.2678 0.88
H H3 4 0.3659 0.2427 0.2900 0.2
H H4 4 0.3745 0.6391 0.7094 1.0
C C5 4 0.0945 0.6784 0.7351 1.0
C C6 4 0.1140 0.0430 0.2799 1.0
C C7 4 0.1797 0.5636 0.7512 1.0
C C8 4 0.3172 0.1552 0.2782 1.0
C C9 4 0.3190 0.5588 0.7349 1.0
C C10 4 0.3889 0.0520 0.2491 1.0
C C11 4 0.4599 0.5572 0.2646 1.0
N N12 4 0.1834 0.1485 0.2941 1.0
O O13 4 0.0397 0.1622 0.7942 1.0
O O14 4 0.1544 0.7217 0.2509 1.0
O O15 4 0.3884 0.0318 0.7655 1.0
O O16 4 0.4170 0.6690 0.2724 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
|
2222347
|
C7H8O2
|
data_[H32C28O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.5240]
_cell_length_b [11.0060]
_cell_length_c [5.9420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H8C7O2]
_chemical_formula_sum '[H32 C28 O8]'
_cell_volume [622.8472]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0334 0.7994 0.8668 1.0
H H1 4 0.0542 0.1183 0.7963 1.0
H H2 4 0.0696 0.3180 0.8325 1.0
H H3 4 0.1071 0.5374 0.4162 1.0
H H4 4 0.1206 0.9656 0.5036 1.0
H H5 4 0.1391 0.2500 0.0366 1.0
H H6 4 0.1942 0.7136 0.1086 1.0
H H7 4 0.2304 0.9508 0.1563 1.0
C C8 4 0.0512 0.2641 0.9583 1.0
C C9 4 0.0525 0.6783 0.6149 1.0
C C10 4 0.0805 0.7292 0.8239 1.0
C C11 4 0.1245 0.5732 0.5552 1.0
C C12 4 0.1768 0.6780 0.9694 1.0
C C13 4 0.2218 0.5208 0.6993 1.0
C C14 4 0.2475 0.5727 0.9065 1.0
O O15 4 0.0040 0.8486 0.3776 1.0
O O16 4 0.1592 0.0252 0.5585 1.0
]
|
[0.395,0.266,0.406,0.406,0.362,0.362,0.346,0.346,0.179,0.215,0.274,0.215,0.274,0.281,0.606,0.281,0.35,0.682,0.682,0.4,1.0,0.596,0.448,0.431,0.393,0.387,0.358,0.348,0.341,0.235,0.23,0.225,0.224,0.191,0.186,0.186,0.184,0.158,0.157,0.148]
|
COD
|
2013811
|
Cr4Cs2O13
|
data_[Cs8Cr16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0210]
_cell_length_b [20.4570]
_cell_length_c [9.9378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2Cr4O13]
_chemical_formula_sum '[Cs8 Cr16 O52]'
_cell_volume [1368.2524]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0888 0.7350 0.4919 1.0
Cs Cs1 4 0.4100 0.0948 0.5987 1.0
Cr Cr2 4 0.0564 0.5775 0.8049 1.0
Cr Cr3 4 0.2233 0.5521 0.3593 1.0
Cr Cr4 4 0.3852 0.2258 0.9583 1.0
Cr Cr5 4 0.4379 0.1057 0.1916 1.0
O O6 4 0.0407 0.1161 0.6168 1.0
O O7 4 0.0598 0.5973 0.2237 1.0
O O8 4 0.1292 0.6283 0.7256 1.0
O O9 4 0.1357 0.0238 0.8529 1.0
O O10 4 0.2090 0.2214 0.3955 1.0
O O11 4 0.2413 0.5342 0.9322 1.0
O O12 4 0.2875 0.0705 0.2234 1.0
O O13 4 0.2991 0.5852 0.5262 1.0
O O14 4 0.3121 0.1548 0.0270 1.0
O O15 4 0.4093 0.7460 0.8939 1.0
O O16 4 0.4117 0.2043 0.8168 1.0
O O17 4 0.4148 0.6489 0.1579 1.0
O O18 4 0.4262 0.5459 0.3351 1.0
]
|
[0.748,0.268,0.371,0.477,0.483,0.256,0.854,0.624,0.518,0.492,0.316,0.471,0.403,0.614,0.258,0.42,0.424,0.795,0.892,0.673,1.0,0.513,0.505,0.378,0.36,0.334,0.318,0.315,0.293,0.261,0.255,0.254,0.248,0.248,0.225,0.204,0.204,0.183,0.176,0.174]
|
COD
|
2231998
|
C10H14Cl2MnN2O2
|
data_[Mn1H14C10N2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2290]
_cell_length_b [6.6327]
_cell_length_c [8.6831]
_cell_angle_alpha [108.9310]
_cell_angle_beta [103.4990]
_cell_angle_gamma [96.9690]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH14C10N2(ClO)2]
_chemical_formula_sum '[Mn1 H14 C10 N2 Cl2 O2]'
_cell_volume [322.3018]
_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
[
Mn Mn0 1 0.5000 0.0000 0.5000 1.0
H H1 2 0.0943 0.6143 0.8571 1.0
H H2 2 0.0970 0.7480 0.4840 1.0
H H3 2 0.1398 0.7599 0.1440 1.0
H H4 2 0.2044 0.0850 0.7593 1.0
H H5 2 0.2343 0.2195 0.0444 1.0
H H6 2 0.2370 0.6043 0.4550 1.0
H H7 2 0.4112 0.6218 0.7581 1.0
C C8 2 0.2383 0.6754 0.9329 1.0
C C9 2 0.2673 0.7628 0.1057 1.0
C C10 2 0.3471 0.1449 0.8374 1.0
C C11 2 0.3635 0.2269 0.0085 1.0
C C12 2 0.4261 0.6800 0.8740 1.0
N N13 2 0.4713 0.8520 0.2213 1.0
Cl Cl14 2 0.2232 0.2357 0.4319 1.0
O O15 2 0.2181 0.7306 0.4540 1.0
]
|
[0.329,0.62,0.368,0.251,0.324,0.522,0.473,0.416,0.554,0.232,0.33,0.38,0.429,0.564,0.166,0.565,0.49,0.479,0.384,0.442,1.0,0.718,0.552,0.54,0.532,0.524,0.521,0.505,0.463,0.446,0.435,0.426,0.418,0.415,0.411,0.404,0.403,0.396,0.395,0.37]
|
COD
|
2227744
|
C9H6Cl3NO
|
data_[H24C36N4Cl12O4]
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 [8.6102]
_cell_length_b [14.5573]
_cell_length_c [8.2461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C9NCl3O]
_chemical_formula_sum '[H24 C36 N4 Cl12 O4]'
_cell_volume [1031.7776]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0118 0.1862 0.0164 1.0
H H1 4 0.0162 0.1541 0.5238 1.0
H H2 4 0.2078 0.1025 0.1455 1.0
H H3 4 0.3747 0.6171 0.5275 1.0
H H4 4 0.4163 0.1748 0.2861 1.0
H H5 4 0.4404 0.7176 0.5255 1.0
C C6 4 0.0938 0.2165 0.0721 1.0
C C7 4 0.0958 0.1881 0.5760 1.0
C C8 4 0.2117 0.1663 0.1497 1.0
C C9 4 0.2189 0.1451 0.6593 1.0
C C10 4 0.2563 0.0461 0.6854 1.0
C C11 4 0.3365 0.2088 0.2341 1.0
C C12 4 0.3368 0.1966 0.7371 1.0
C C13 4 0.4139 0.6672 0.5958 1.0
C C14 4 0.4169 0.0473 0.7811 1.0
N N15 4 0.4501 0.1378 0.8127 1.0
Cl Cl16 4 0.1225 0.5101 0.3098 1.0
Cl Cl17 4 0.2642 0.7040 0.7248 1.0
Cl Cl18 4 0.2701 0.5168 0.0036 1.0
O O19 4 0.4959 0.5179 0.3195 1.0
]
|
[0.352,0.723,0.457,0.381,0.467,0.135,0.233,0.18,0.281,0.466,0.287,0.24,0.38,0.631,0.443,0.616,0.664,0.239,0.37,0.692,1.0,0.856,0.799,0.661,0.644,0.586,0.578,0.57,0.518,0.449,0.438,0.409,0.355,0.326,0.31,0.296,0.28,0.274,0.263,0.257]
|
COD
|
2211597
|
C7H9N3O2
|
data_[H72C56N24O16]
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 [14.3053]
_cell_length_b [7.6741]
_cell_length_c [15.7900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C7N3O2]
_chemical_formula_sum '[H72 C56 N24 O16]'
_cell_volume [1576.2743]
_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 0.0098 0.0120 0.3532 1.0
H H1 8 0.0297 0.1900 0.8428 1.0
H H2 8 0.0453 0.7580 0.5141 1.0
H H3 8 0.0483 0.4980 0.3406 1.0
H H4 8 0.0988 0.3190 0.3308 1.0
H H5 8 0.0998 0.0430 0.8304 1.0
H H6 8 0.1011 0.3670 0.4306 1.0
H H7 8 0.1591 0.2440 0.1738 1.0
H H8 8 0.2448 0.5560 0.0348 1.0
C C9 8 0.0640 0.0761 0.8688 1.0
C C10 8 0.1034 0.4148 0.3745 1.0
C C11 8 0.1108 0.1774 0.0360 1.0
C C12 8 0.1361 0.0853 0.9708 1.0
C C13 8 0.1766 0.1803 0.1292 1.0
C C14 8 0.2280 0.4102 0.8377 1.0
C C15 8 0.2309 0.0044 0.0043 1.0
N N16 8 0.1501 0.4218 0.7501 1.0
N N17 8 0.1719 0.3826 0.6778 1.0
N N18 8 0.2035 0.4926 0.9036 1.0
O O19 8 0.0978 0.3856 0.5994 1.0
O O20 8 0.2396 0.1482 0.3152 1.0
]
|
[0.513,0.581,0.282,0.851,0.535,0.277,0.982,0.652,0.407,0.275,0.658,0.805,0.791,0.469,0.409,0.853,0.568,0.512,0.462,0.763,1.0,0.298,0.287,0.264,0.253,0.21,0.159,0.153,0.143,0.125,0.119,0.119,0.11,0.096,0.089,0.087,0.086,0.078,0.073,0.072]
|
COD
|
2200876
|
C6H12BNO6
|
data_[B4H48C24N4O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [9.3254]
_cell_length_b [11.9482]
_cell_length_c [8.5578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [BH12C6NO6]
_chemical_formula_sum '[B4 H48 C24 N4 O24]'
_cell_volume [953.5250]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0000 0.2056 0.2500 1.0
H H1 8 0.0310 0.4390 0.4560 1.0
H H2 8 0.0760 0.0990 0.5800 1.0
H H3 8 0.1020 0.2080 0.6640 1.0
H H4 8 0.1190 0.4790 0.5810 1.0
H H5 8 0.2170 0.1226 0.6290 1.0
H H6 8 0.2460 0.2274 0.9580 1.0
C C7 8 0.1444 0.1558 0.5915 1.0
C C8 8 0.1770 0.2156 0.4404 1.0
C C9 8 0.2223 0.1342 0.3130 1.0
N N10 4 0.0687 0.5000 0.5000 1.0
O O11 8 0.0540 0.2694 0.3779 1.0
O O12 8 0.1230 0.1289 0.2052 1.0
O O13 8 0.1676 0.4199 0.8091 1.0
]
|
[0.293,0.293,0.462,0.603,0.444,0.407,0.491,0.269,0.201,0.66,0.241,0.685,0.414,0.352,0.661,0.477,0.445,0.551,0.444,0.781,1.0,0.62,0.587,0.586,0.583,0.573,0.56,0.454,0.425,0.398,0.392,0.354,0.336,0.32,0.313,0.306,0.293,0.201,0.194,0.182]
|
COD
|
2237078
|
C12H12AgN5O5
|
data_[Ag4H48C48N20O20]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [4.6907]
_cell_length_b [18.0270]
_cell_length_c [17.7020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [AgH12C12(NO)5]
_chemical_formula_sum '[Ag4 H48 C48 N20 O20]'
_cell_volume [1496.8678]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2500 0.2500 0.3136 1.0
H H1 8 0.0218 0.5399 0.2222 1.0
H H2 8 0.0575 0.1143 0.1132 1.0
H H3 8 0.0682 0.6160 0.0098 1.0
H H4 8 0.0752 0.6933 0.5464 1.0
H H5 8 0.1371 0.6244 0.7552 1.0
H H6 8 0.2081 0.0229 0.9635 1.0
C C7 8 0.0039 0.5679 0.1113 1.0
C C8 8 0.0984 0.5714 0.1858 1.0
C C9 8 0.1286 0.6159 0.0598 1.0
C C10 8 0.1602 0.6629 0.5824 1.0
C C11 8 0.1940 0.6217 0.7050 1.0
C C12 8 0.2177 0.0170 0.4152 1.0
N N13 8 0.0683 0.6675 0.6548 1.0
N N14 8 0.1891 0.5350 0.3736 1.0
N N15 4 0.2500 0.2500 0.1394 1.0
O O16 8 0.0200 0.0757 0.0886 1.0
O O17 8 0.1732 0.1942 0.1766 1.0
O O18 4 0.2500 0.2500 0.0694 1.0
]
|
[0.659,0.219,0.444,0.924,0.547,0.486,0.922,0.441,0.217,0.305,0.629,0.441,0.111,0.669,0.912,0.709,0.821,0.394,0.244,0.952,1.0,0.356,0.269,0.238,0.236,0.232,0.221,0.219,0.186,0.177,0.176,0.16,0.157,0.147,0.127,0.123,0.121,0.114,0.103,0.103]
|
COD
|
4313213
|
data_[Fe2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9236]
_cell_length_b [3.9236]
_cell_length_c [7.5642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Fe]
_chemical_formula_sum '[Fe2]'
_cell_volume [116.4481]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.5000 0.5000 0.2633 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
|
2105845
|
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 [6.0000]
_cell_length_b [7.8498]
_cell_length_c [8.5198]
_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 [401.2724]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0482 0.8938 0.5455 1.0
H H1 4 0.0810 0.3635 0.0962 1.0
H H2 4 0.0839 0.6655 0.1288 1.0
H H3 4 0.1143 0.1609 0.4913 1.0
H H4 4 0.1236 0.4979 0.5028 1.0
H H5 4 0.1973 0.6333 0.3779 1.0
H H6 4 0.2366 0.5585 0.8563 1.0
C C7 4 0.0373 0.0960 0.4109 1.0
C C8 4 0.1967 0.0565 0.2792 1.0
C C9 4 0.2398 0.5308 0.4315 1.0
N N10 4 0.0541 0.4394 0.0193 1.0
O O11 4 0.2379 0.0919 0.7618 1.0
O O12 4 0.2421 0.8177 0.6956 1.0
]
|
[0.312,0.252,0.416,0.471,0.383,0.383,0.618,0.388,0.715,0.344,0.519,0.6,0.758,0.519,0.6,0.715,0.612,0.467,0.701,0.467,1.0,0.774,0.322,0.318,0.247,0.246,0.157,0.145,0.121,0.118,0.118,0.118,0.118,0.116,0.114,0.114,0.109,0.109,0.106,0.105]
|
COD
|
2020883
|
C14H14CaO8
|
data_[Ca4H56C56O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.4233]
_cell_length_b [11.5002]
_cell_length_c [7.6203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaH14(C7O4)2]
_chemical_formula_sum '[Ca4 H56 C56 O32]'
_cell_volume [1438.4525]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0492 0.2500 1.0
H H1 8 0.0308 0.3158 0.0630 1.0
H H2 8 0.0756 0.4961 0.6257 1.0
H H3 8 0.1083 0.1636 0.4810 1.0
H H4 8 0.1423 0.2058 0.3360 1.0
H H5 8 0.1995 0.4315 0.5191 1.0
H H6 8 0.2195 0.1863 0.7120 1.0
H H7 8 0.2225 0.0518 0.1550 1.0
C C8 8 0.0803 0.3429 0.0165 1.0
C C9 8 0.0959 0.1501 0.8671 1.0
C C10 8 0.1071 0.4541 0.0554 1.0
C C11 8 0.1253 0.2697 0.9092 1.0
C C12 8 0.1806 0.4925 0.9908 1.0
C C13 8 0.1981 0.3113 0.8416 1.0
C C14 8 0.2268 0.4217 0.8861 1.0
O O15 8 0.0452 0.1016 0.9643 1.0
O O16 8 0.1009 0.1761 0.3724 1.0
O O17 8 0.1214 0.0994 0.7309 1.0
O O18 8 0.2438 0.2462 0.7315 1.0
]
|
[0.35,0.671,0.332,0.742,0.438,0.553,0.407,0.672,0.405,0.235,0.886,0.565,0.86,0.753,0.417,0.773,0.689,0.622,0.241,0.941,1.0,0.526,0.509,0.505,0.447,0.425,0.4,0.395,0.393,0.336,0.302,0.287,0.27,0.258,0.257,0.248,0.243,0.233,0.231,0.217]
|
COD
|
2209978
|
C16H16N2O2
|
data_[H16C16N2O2]
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 [5.3504]
_cell_length_b [6.7371]
_cell_length_c [10.2280]
_cell_angle_alpha [99.5820]
_cell_angle_beta [96.1520]
_cell_angle_gamma [106.5270]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C8NO]
_chemical_formula_sum '[H16 C16 N2 O2]'
_cell_volume [343.8300]
_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 0.0456 0.4449 0.6593 1.0
H H1 2 0.1184 0.3037 0.5406 1.0
H H2 2 0.1778 0.7104 0.4541 1.0
H H3 2 0.2807 0.3942 0.0824 1.0
H H4 2 0.3045 0.9707 0.8945 1.0
H H5 2 0.3404 0.2292 0.7707 1.0
H H6 2 0.4200 0.0138 0.3847 1.0
H H7 2 0.4593 0.2759 0.2632 1.0
C C8 2 0.0099 0.6905 0.4012 1.0
C C9 2 0.0348 0.8631 0.3215 1.0
C C10 2 0.0598 0.5840 0.9602 1.0
C C11 2 0.0817 0.1802 0.1719 1.0
C C12 2 0.1573 0.9722 0.8379 1.0
C C13 2 0.1774 0.1273 0.7634 1.0
C C14 2 0.2722 0.0162 0.3290 1.0
C C15 2 0.2966 0.1737 0.2557 1.0
N N16 2 0.1213 0.3400 0.0950 1.0
O O17 2 0.2945 0.6339 0.9512 1.0
]
|
[0.289,0.277,0.195,0.543,0.458,0.478,0.201,0.099,0.443,0.511,0.881,0.421,0.634,0.31,0.398,0.367,0.928,0.366,0.542,0.255,1.0,0.999,0.366,0.215,0.208,0.169,0.158,0.138,0.107,0.091,0.074,0.073,0.066,0.062,0.062,0.061,0.06,0.059,0.059,0.056]
|
COD
|
2240179
|
Cl4H16O8Sn
|
data_[Sn4H64Cl16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
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 [16.0224]
_cell_length_b [7.8530]
_cell_length_c [12.6766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnH16(ClO2)4]
_chemical_formula_sum '[Sn4 H64 Cl16 O32]'
_cell_volume [1384.9458]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.1338 0.7500 1.0
H H1 8 0.0300 0.1460 0.3760 1.0
H H2 8 0.0574 0.0860 0.1410 1.0
H H3 8 0.0850 0.4140 0.4140 1.0
H H4 8 0.1450 0.3260 0.3870 1.0
H H5 8 0.1630 0.1690 0.0800 1.0
H H6 8 0.1950 0.1900 0.2010 1.0
H H7 8 0.2090 0.2490 0.5960 1.0
H H8 8 0.2300 0.0950 0.6590 1.0
Cl Cl9 8 0.0159 0.3377 0.6205 1.0
Cl Cl10 8 0.1702 0.1074 0.8766 1.0
O O11 8 0.0071 0.0623 0.1414 1.0
O O12 8 0.1131 0.3211 0.4228 1.0
O O13 8 0.1666 0.1224 0.1415 1.0
O O14 8 0.2492 0.3119 0.3494 1.0
]
|
[0.553,0.945,0.838,0.509,0.446,0.577,0.688,0.378,0.595,0.522,0.693,0.289,0.757,0.853,0.983,0.179,0.716,0.88,0.361,0.471,1.0,0.671,0.572,0.551,0.488,0.453,0.441,0.431,0.425,0.41,0.374,0.363,0.308,0.306,0.284,0.263,0.25,0.244,0.236,0.236]
|
COD
|
2108771
|
Cu2GeSe3
|
data_[Cu8Ge4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.7703]
_cell_length_b [11.8624]
_cell_length_c [6.7705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cu2GeSe3]
_chemical_formula_sum '[Cu8 Ge4 Se12]'
_cell_volume [515.6172]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0149 0.2532 0.5046 1.0
Cu Cu1 4 0.4999 0.4134 0.4999 1.0
Ge Ge2 4 0.0282 0.4141 0.0230 1.0
Se Se3 4 0.3865 0.0811 0.1400 1.0
Se Se4 4 0.3888 0.2456 0.6317 1.0
Se Se5 4 0.3921 0.4158 0.1247 1.0
]
|
[0.352,0.352,0.843,0.77,0.713,0.932,0.335,0.335,0.352,0.352,0.605,0.514,0.978,0.859,0.947,0.8,0.56,0.974,0.625,0.974,1.0,0.994,0.948,0.939,0.922,0.916,0.695,0.679,0.668,0.631,0.591,0.576,0.535,0.441,0.439,0.39,0.372,0.368,0.356,0.348]
|
COD
|
2018404
|
C6H12Cu5N10
|
data_[Cu10H24C12N20]
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 [P2_1/c]
_cell_length_a [7.6501]
_cell_length_b [8.9083]
_cell_length_c [13.2509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu5H12(C3N5)2]
_chemical_formula_sum '[Cu10 H24 C12 N20]'
_cell_volume [756.6146]
_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 4 0.1323 0.0934 0.1865 1.0
Cu Cu1 4 0.1789 0.0959 0.4721 1.0
Cu Cu2 2 0.5000 0.0000 0.0000 1.0
H H3 4 0.2613 0.5723 0.2866 1.0
H H4 4 0.3146 0.7088 0.3577 1.0
H H5 4 0.3478 0.6155 0.6031 1.0
H H6 4 0.3624 0.7318 0.5311 1.0
H H7 4 0.4540 0.1897 0.8532 1.0
H H8 4 0.4595 0.6465 0.3300 1.0
C C9 4 0.0335 0.2067 0.6429 1.0
C C10 4 0.1100 0.1999 0.9260 1.0
C C11 4 0.3996 0.0134 0.3042 1.0
N N12 4 0.0300 0.5877 0.8907 1.0
N N13 4 0.0584 0.0788 0.8998 1.0
N N14 4 0.3649 0.6244 0.3471 1.0
N N15 4 0.4292 0.6560 0.5816 1.0
N N16 4 0.4450 0.0336 0.6178 1.0
]
|
[0.437,0.293,0.637,0.444,0.941,0.528,0.281,0.221,0.391,0.377,0.313,0.359,0.426,0.641,0.194,0.582,0.376,0.322,0.511,0.384,1.0,0.442,0.441,0.4,0.388,0.362,0.352,0.348,0.339,0.332,0.319,0.309,0.302,0.297,0.273,0.264,0.261,0.243,0.241,0.23]
|
COD
|
2015670
|
C6H14I4N2O2Pb
|
data_[H28Pb2C12I8N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
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 [Pnnm]
_cell_length_a [12.9520]
_cell_length_b [14.4890]
_cell_length_c [4.5851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [H14PbC6I4(NO)2]
_chemical_formula_sum '[H28 Pb2 C12 I8 N4 O4]'
_cell_volume [860.4469]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0083 0.2237 0.0543 0.5
H H1 8 0.0835 0.2037 0.1822 0.5
H H2 8 0.1154 0.1953 0.1279 0.5
H H3 4 0.1049 0.2270 0.5000 1.0
H H4 4 0.1236 0.8848 0.0000 1.0
H H5 4 0.1732 0.0374 0.0000 1.0
H H6 4 0.2047 0.2863 0.5000 1.0
Pb Pb7 2 0.0000 0.5000 0.5000 1.0
C C8 4 0.0305 0.0916 0.0000 1.0
C C9 4 0.0726 0.9319 0.0000 1.0
C C10 4 0.1018 0.0224 0.0000 1.0
I I11 4 0.1099 0.6970 0.5000 1.0
I I12 4 0.1593 0.4309 0.0000 1.0
N N13 4 0.0624 0.1875 0.0000 1.0
O O14 4 0.1784 0.2250 0.5000 1.0
]
|
[0.136,0.391,0.697,0.376,0.907,0.449,0.228,0.982,0.273,0.497,0.922,0.438,0.521,0.469,0.444,0.401,0.266,0.729,0.652,0.383,1.0,0.514,0.449,0.316,0.3,0.279,0.275,0.249,0.217,0.209,0.198,0.198,0.195,0.192,0.162,0.161,0.151,0.147,0.136,0.128]
|
COD
|
2241030
|
C8H5Br3FNO
|
data_[H10C16Br6N2O2F2]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1825]
_cell_length_b [8.9290]
_cell_length_c [9.9710]
_cell_angle_alpha [85.8580]
_cell_angle_beta [87.9660]
_cell_angle_gamma [78.9190]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C8Br3NOF]
_chemical_formula_sum '[H10 C16 Br6 N2 O2 F2]'
_cell_volume [538.6303]
_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 0.1397 0.0819 0.4387 1.0
H H1 2 0.2547 0.7583 0.7722 1.0
H H2 2 0.2642 0.0016 0.2302 1.0
H H3 2 0.3843 0.3342 0.6129 1.0
H H4 2 0.4378 0.9204 0.8748 1.0
C C5 2 0.1263 0.3199 0.8044 1.0
C C6 2 0.1525 0.2356 0.6724 1.0
C C7 2 0.2610 0.1148 0.3973 1.0
C C8 2 0.3364 0.0669 0.2723 1.0
C C9 2 0.3692 0.2130 0.4605 1.0
C C10 2 0.3764 0.7905 0.7305 1.0
C C11 2 0.4528 0.7432 0.6065 1.0
C C12 2 0.4852 0.8866 0.7908 1.0
Br Br13 2 0.0045 0.1989 0.9447 1.0
Br Br14 2 0.0797 0.4890 0.2344 1.0
Br Br15 2 0.3988 0.3646 0.8653 1.0
N N16 2 0.3100 0.2697 0.5871 1.0
O O17 2 0.0310 0.1488 0.6547 1.0
F F18 2 0.3498 0.6456 0.5450 1.0
]
|
[0.408,0.313,0.462,0.369,0.415,0.552,0.276,0.371,0.531,0.644,0.569,0.371,0.51,0.296,0.633,0.478,0.452,0.603,0.612,0.487,1.0,0.961,0.924,0.864,0.848,0.644,0.605,0.599,0.549,0.542,0.522,0.518,0.511,0.484,0.476,0.474,0.451,0.437,0.404,0.391]
|
COD
|
2234541
|
C6H4N8O3
|
data_[H16C24N32O12]
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 [7.1681]
_cell_length_b [10.8147]
_cell_length_c [12.3448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C6N8O3]
_chemical_formula_sum '[H16 C24 N32 O12]'
_cell_volume [931.8663]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0200 0.1342 0.9526 1.0
H H1 8 0.1280 0.2101 0.8835 1.0
C C2 8 0.0604 0.3774 0.2110 1.0
C C3 8 0.1355 0.4747 0.1510 1.0
C C4 8 0.2144 0.0379 0.9086 1.0
N N5 8 0.0641 0.4148 0.6363 1.0
N N6 8 0.0956 0.2628 0.1890 1.0
N N7 8 0.1026 0.1369 0.9110 1.0
N N8 8 0.2004 0.0666 0.4596 1.0
O O9 8 0.1624 0.3553 0.5688 1.0
O O10 4 0.0000 0.1911 0.2500 1.0
]
|
[0.36,0.406,0.42,0.245,0.64,0.428,0.489,0.822,0.525,0.377,0.308,0.406,0.94,0.2,0.582,0.476,0.721,0.78,0.889,0.283,1.0,0.747,0.686,0.353,0.226,0.207,0.185,0.178,0.174,0.144,0.141,0.141,0.14,0.128,0.124,0.121,0.113,0.105,0.096,0.095]
|
COD
|
2212135
|
C7H6O3
|
data_[H24C28O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9981]
_cell_length_b [9.3950]
_cell_length_c [13.6094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7O3]
_chemical_formula_sum '[H24 C28 O12]'
_cell_volume [618.9416]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0904 0.1673 0.9558 1.0
H H1 4 0.1288 0.0140 0.2508 1.0
H H2 4 0.3867 0.5898 0.0457 1.0
H H3 4 0.3956 0.6538 0.2688 1.0
H H4 4 0.4188 0.1898 0.8169 1.0
H H5 4 0.4555 0.0892 0.0706 1.0
C C6 4 0.0702 0.6866 0.9716 1.0
C C7 4 0.0914 0.6034 0.8850 1.0
C C8 4 0.0952 0.1176 0.7141 1.0
C C9 4 0.1201 0.2104 0.0208 1.0
C C10 4 0.3255 0.2013 0.7474 1.0
C C11 4 0.3490 0.1601 0.0932 1.0
C C12 4 0.4416 0.1999 0.1938 1.0
O O13 4 0.0279 0.0310 0.7839 1.0
O O14 4 0.2673 0.6594 0.0568 1.0
O O15 4 0.2839 0.5135 0.8942 1.0
]
|
[0.579,0.402,0.609,0.376,0.82,0.456,0.284,0.631,0.182,0.393,0.309,0.369,0.655,0.741,0.703,0.245,0.888,0.472,0.66,0.984,1.0,0.288,0.25,0.188,0.161,0.154,0.141,0.14,0.138,0.134,0.132,0.124,0.124,0.12,0.118,0.113,0.104,0.104,0.103,0.101]
|
COD
|
2007511
|
CH2N4O
|
data_[H8C4N16O4]
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 [P4_12_12]
_cell_length_a [5.4965]
_cell_length_b [5.4965]
_cell_length_c [11.1370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [H2CN4O]
_chemical_formula_sum '[H8 C4 N16 O4]'
_cell_volume [336.4656]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1183 0.2278 0.1363 1.0
C C1 4 0.0234 0.9766 0.2500 1.0
N N2 8 0.0157 0.1862 0.1873 1.0
N N3 8 0.1887 0.3099 0.4615 1.0
O O4 4 0.1831 0.8169 0.2500 1.0
]
|
[0.357,0.252,0.311,0.371,0.254,0.362,0.405,0.527,0.549,0.322,0.401,0.701,0.487,0.269,0.642,0.907,0.615,0.681,0.592,0.618,1.0,0.922,0.86,0.527,0.519,0.419,0.38,0.38,0.38,0.357,0.357,0.357,0.333,0.318,0.31,0.287,0.279,0.279,0.271,0.271]
|
COD
|
2208448
|
H2Na3O6Os
|
data_[Na6H4Os2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7605]
_cell_length_b [9.2995]
_cell_length_c [5.9485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3H2OsO6]
_chemical_formula_sum '[Na6 H4 Os2 O12]'
_cell_volume [280.9200]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.4553 0.0719 0.7497 1.0
Na Na1 2 0.0207 0.2500 0.9850 1.0
H H2 4 0.0420 0.5390 0.7590 1.0
Os Os3 2 0.2190 0.7500 0.6190 1.0
O O4 4 0.1800 0.5850 0.8527 1.0
O O5 4 0.2585 0.6095 0.4299 1.0
O O6 2 0.1298 0.2500 0.5210 1.0
O O7 2 0.4624 0.2500 0.1089 1.0
]
|
[0.33,0.38,0.288,0.57,0.398,0.407,0.593,0.548,0.754,0.624,0.221,0.695,0.347,0.727,0.8,0.556,0.747,0.526,0.476,0.633,1.0,0.957,0.939,0.878,0.868,0.867,0.842,0.825,0.824,0.793,0.783,0.767,0.717,0.656,0.637,0.628,0.611,0.58,0.573,0.56]
|
COD
|
2239727
|
C10H5ClO3
|
data_[H10C20Cl2O6]
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 [P-1]
_cell_length_a [3.8230]
_cell_length_b [5.9730]
_cell_length_c [18.3860]
_cell_angle_alpha [85.9900]
_cell_angle_beta [87.7400]
_cell_angle_gamma [86.5800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C10ClO3]
_chemical_formula_sum '[H10 C20 Cl2 O6]'
_cell_volume [417.8043]
_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 0.0367 0.9371 0.4277 1.0
H H1 2 0.0674 0.8291 0.1526 1.0
H H2 2 0.0840 0.3919 0.9397 1.0
H H3 2 0.3784 0.5687 0.5727 1.0
H H4 2 0.4785 0.8490 0.7877 1.0
C C5 2 0.0256 0.2365 0.7023 1.0
C C6 2 0.0441 0.3071 0.8353 1.0
C C7 2 0.0936 0.1938 0.5655 1.0
C C8 2 0.1182 0.3730 0.7619 1.0
C C9 2 0.1313 0.4379 0.8900 1.0
C C10 2 0.1464 0.3212 0.6300 1.0
C C11 2 0.2831 0.5741 0.7457 1.0
C C12 2 0.2909 0.6400 0.8708 1.0
C C13 2 0.3077 0.5184 0.6209 1.0
C C14 2 0.3697 0.7116 0.7995 1.0
Cl Cl15 2 0.4010 0.8047 0.9403 1.0
O O16 2 0.1431 0.9325 0.2866 1.0
O O17 2 0.2057 0.2458 0.5047 1.0
O O18 2 0.3743 0.6471 0.6751 1.0
]
|
[0.322,0.266,0.666,0.568,0.422,0.281,0.473,0.454,0.203,0.332,0.344,0.809,0.909,0.311,0.528,0.326,0.321,0.941,0.48,0.548,1.0,0.36,0.224,0.222,0.2,0.162,0.162,0.152,0.151,0.146,0.14,0.13,0.124,0.117,0.108,0.103,0.101,0.098,0.097,0.093]
|
COD
|
2201129
|
CuH5O5P
|
data_[Cu4P4H20O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.6906]
_cell_length_b [7.3727]
_cell_length_c [8.9552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CuP(HO)5]
_chemical_formula_sum '[Cu4 P4 H20 O20]'
_cell_volume [441.7402]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2323 0.9713 0.5958 1.0
P P1 4 0.0107 0.6814 0.1477 1.0
H H2 4 0.0120 0.5420 0.6760 1.0
H H3 4 0.0490 0.3770 0.6750 1.0
H H4 4 0.1130 0.2920 0.3810 1.0
H H5 4 0.1470 0.6960 0.4460 1.0
H H6 4 0.1840 0.3500 0.0330 1.0
O O7 4 0.0036 0.0290 0.4689 1.0
O O8 4 0.0231 0.1106 0.1931 1.0
O O9 4 0.0453 0.9475 0.8126 1.0
O O10 4 0.2006 0.7154 0.5322 1.0
O O11 4 0.2150 0.7747 0.1416 1.0
]
|
[0.199,0.504,0.433,0.447,0.29,0.765,0.549,0.466,0.633,0.614,0.614,0.98,0.813,0.371,0.813,0.359,0.618,0.752,0.618,0.493,1.0,0.665,0.624,0.615,0.586,0.561,0.545,0.523,0.505,0.478,0.475,0.419,0.413,0.403,0.398,0.392,0.386,0.385,0.361,0.351]
|
COD
|
2228958
|
C14H12N2NiO4
|
data_[Ni2H24C28N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9912]
_cell_length_b [7.4717]
_cell_length_c [17.4152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH12C14(NO2)2]
_chemical_formula_sum '[Ni2 H24 C28 N4 O8]'
_cell_volume [649.4185]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0290 0.5810 0.0798 1.0
H H2 4 0.1060 0.7430 0.8582 1.0
H H3 4 0.2080 0.0860 0.2133 1.0
H H4 4 0.3690 0.5880 0.1689 1.0
H H5 4 0.4220 0.1720 0.5328 1.0
H H6 4 0.4550 0.6580 0.7400 1.0
C C7 4 0.0261 0.0089 0.8699 1.0
C C8 4 0.0674 0.6815 0.1059 1.0
C C9 4 0.0820 0.1649 0.9113 1.0
C C10 4 0.1642 0.6566 0.3851 1.0
C C11 4 0.1766 0.5112 0.6873 1.0
C C12 4 0.2652 0.6845 0.1611 1.0
C C13 4 0.3212 0.6625 0.7023 1.0
N N14 4 0.3534 0.6733 0.4348 1.0
O O15 4 0.2671 0.1731 0.9666 1.0
O O16 4 0.4542 0.6526 0.9386 1.0
]
|
[0.3,0.292,0.484,0.143,0.113,0.329,0.578,0.227,0.849,0.454,0.436,0.59,0.263,0.352,0.406,0.229,0.314,0.371,0.577,0.484,1.0,0.314,0.264,0.255,0.244,0.196,0.196,0.17,0.148,0.13,0.12,0.118,0.116,0.11,0.102,0.1,0.096,0.096,0.083,0.082]
|
COD
|
2103570
|
C10H8O2S4
|
data_[H32C40S16O8]
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 [Ibam]
_cell_length_a [9.4410]
_cell_length_b [16.5830]
_cell_length_c [7.1840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [H4C5S2O]
_chemical_formula_sum '[H32 C40 S16 O8]'
_cell_volume [1124.7278]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0316 0.1351 0.0449 0.5
H H1 16 0.1550 0.1338 0.1874 0.5
H H2 16 0.1762 0.2330 0.0529 0.5
H H3 16 0.2062 0.1619 0.1875 0.5
C C4 16 0.1299 0.1247 0.0611 0.5
C C5 16 0.2141 0.1801 0.0624 0.5
C C6 8 0.0580 0.4192 0.5000 1.0
C C7 8 0.0960 0.4340 0.0000 1.0
C C8 8 0.1496 0.4821 0.5000 1.0
S S9 8 0.1001 0.3168 0.5000 1.0
S S10 8 0.1673 0.0201 0.0000 1.0
O O11 8 0.1794 0.6224 0.5000 1.0
]
|
[0.238,0.619,0.485,0.762,0.768,0.905,0.733,0.609,0.393,0.422,0.943,0.419,0.646,0.969,0.3,0.653,0.605,0.835,0.845,0.903,1.0,0.434,0.398,0.363,0.33,0.321,0.276,0.276,0.236,0.235,0.235,0.232,0.22,0.208,0.203,0.203,0.202,0.2,0.189,0.174]
|
COD
|
2017493
|
B2CdFKO6Zn2
|
data_[K2Zn4Cd2B4O12F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.0381]
_cell_length_b [5.0381]
_cell_length_c [15.1550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [KZn2CdB2O6F]
_chemical_formula_sum '[K2 Zn4 Cd2 B4 O12 F2]'
_cell_volume [333.1349]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.2500 1.0
Zn Zn1 4 0.3333 0.6667 0.3835 1.0
Cd Cd2 2 0.0000 0.0000 0.0000 1.0
B B3 4 0.3333 0.6667 0.9055 1.0
O O4 12 0.0678 0.3844 0.5949 1.0
F F5 2 0.3333 0.6667 0.2500 1.0
]
|
[0.533,0.396,0.68,0.711,0.347,0.534,0.838,0.68,0.931,0.679,0.681,0.681,0.13,0.932,0.932,0.418,0.459,0.876,0.464,0.669,1.0,0.96,0.958,0.847,0.796,0.475,0.421,0.411,0.383,0.376,0.372,0.288,0.287,0.226,0.207,0.207,0.187,0.184,0.168,0.164]
|
COD
|
2013371
|
C5H6N4O3
|
data_[H24C20N16O12]
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 [4.9634]
_cell_length_b [11.1829]
_cell_length_c [11.7960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5N4O3]
_chemical_formula_sum '[H24 C20 N16 O12]'
_cell_volume [638.8087]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0750 0.1989 0.0462 1.0
H H1 4 0.1439 0.0682 0.5864 1.0
H H2 4 0.1662 0.5475 0.1678 1.0
H H3 4 0.2055 0.2336 0.4596 1.0
H H4 4 0.3001 0.5853 0.5124 1.0
H H5 4 0.3592 0.5355 0.0760 1.0
C C6 4 0.1089 0.6740 0.6117 1.0
C C7 4 0.1213 0.7000 0.7313 1.0
C C8 4 0.2701 0.0084 0.6297 1.0
C C9 4 0.3420 0.6499 0.8200 1.0
C C10 4 0.4930 0.0434 0.8329 1.0
N N11 4 0.0602 0.2312 0.2278 1.0
N N12 4 0.0775 0.2179 0.9740 1.0
N N13 4 0.3042 0.5991 0.5863 1.0
N N14 4 0.4814 0.0684 0.7178 1.0
O O15 4 0.2584 0.1840 0.3008 1.0
O O16 4 0.3284 0.5241 0.3635 1.0
O O17 4 0.3805 0.6738 0.9234 1.0
]
|
[0.336,0.269,0.364,0.389,0.661,0.699,0.196,0.171,0.375,0.297,0.412,0.48,0.601,0.614,0.451,0.443,0.968,0.574,0.27,0.999,1.0,0.43,0.26,0.245,0.213,0.203,0.178,0.152,0.149,0.146,0.141,0.138,0.137,0.119,0.114,0.109,0.107,0.106,0.105,0.105]
|
COD
|
2225248
|
C10H10Cl2HgN6O2
|
data_[Hg1H10C10N6Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8451]
_cell_length_b [6.4170]
_cell_length_c [14.8540]
_cell_angle_alpha [101.1400]
_cell_angle_beta [92.5300]
_cell_angle_gamma [94.6900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgH10C10N6(ClO)2]
_chemical_formula_sum '[Hg1 H10 C10 N6 Cl2 O2]'
_cell_volume [357.7240]
_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
[
Hg Hg0 1 0.5000 0.0000 0.0000 1.0
H H1 2 0.1276 0.8205 0.4704 1.0
H H2 2 0.2917 0.9920 0.7785 1.0
H H3 2 0.3077 0.6583 0.3014 1.0
H H4 2 0.3112 0.6480 0.5006 1.0
H H5 2 0.3177 0.4953 0.1482 1.0
C C6 2 0.2070 0.8635 0.6001 1.0
C C7 2 0.3610 0.7562 0.6721 1.0
C C8 2 0.3680 0.8565 0.7637 1.0
C C9 2 0.3970 0.5265 0.2863 1.0
C C10 2 0.4000 0.4268 0.1935 1.0
N N11 2 0.2160 0.7660 0.5137 1.0
N N12 2 0.4800 0.5646 0.6464 1.0
N N13 2 0.4810 0.7650 0.8310 1.0
Cl Cl14 2 0.1311 0.2371 0.9478 1.0
O O15 2 0.0760 0.0327 0.6245 1.0
]
|
[0.575,0.588,0.522,0.648,0.537,0.544,0.449,0.412,0.363,0.542,0.66,0.871,0.675,0.341,0.708,0.485,0.35,0.484,0.539,0.478,1.0,0.976,0.96,0.912,0.863,0.836,0.778,0.737,0.712,0.707,0.704,0.693,0.692,0.687,0.683,0.679,0.669,0.662,0.655,0.652]
|
COD
|
2201049
|
C9H6OS
|
data_[H12C18S2O2]
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 [Pc]
_cell_length_a [3.8899]
_cell_length_b [8.4355]
_cell_length_c [11.4569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H6C9SO]
_chemical_formula_sum '[H12 C18 S2 O2]'
_cell_volume [373.4992]
_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 0.0824 0.4089 0.2791 1.0
H H1 2 0.1613 0.3389 0.7168 1.0
H H2 2 0.2920 0.3348 0.4695 1.0
H H3 2 0.3811 0.0735 0.7495 1.0
H H4 2 0.5763 0.4846 0.0944 1.0
H H5 2 0.6414 0.1168 0.3508 1.0
C C6 2 0.1979 0.4823 0.3299 1.0
C C7 2 0.2449 0.3674 0.7932 1.0
C C8 2 0.3235 0.4380 0.4441 1.0
C C9 2 0.4161 0.2541 0.8676 1.0
C C10 2 0.4673 0.0962 0.8268 1.0
C C11 2 0.4920 0.4545 0.0184 1.0
C C12 2 0.5386 0.3008 0.9814 1.0
C C13 2 0.6255 0.0200 0.3887 1.0
C C14 2 0.7745 0.0109 0.5083 1.0
S S15 2 0.7506 0.1707 0.0830 1.0
O O16 2 0.9222 0.1185 0.5635 1.0
]
|
[0.293,0.293,0.281,0.281,0.286,0.316,0.349,0.286,0.349,0.173,0.316,0.173,0.255,0.255,0.145,0.145,0.326,0.326,0.503,0.503,1.0,0.965,0.427,0.413,0.354,0.346,0.344,0.342,0.334,0.326,0.32,0.294,0.19,0.189,0.181,0.172,0.161,0.155,0.147,0.138]
|
COD
|
2217108
|
C8H8BrI
|
data_[H32C32I4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.6860]
_cell_length_b [7.0640]
_cell_length_c [8.2130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H8C8IBr]
_chemical_formula_sum '[H32 C32 I4 Br4]'
_cell_volume [968.0655]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0567 0.1748 0.5244 0.5
H H1 8 0.0672 0.7122 0.8129 0.5
H H2 8 0.0947 0.1226 0.5322 0.5
H H3 8 0.0955 0.6251 0.9291 0.5
H H4 8 0.1078 0.6629 0.9797 0.5
H H5 8 0.1496 0.1978 0.5434 0.5
H H6 4 0.0740 0.2500 0.1981 1.0
H H7 4 0.2085 0.2500 0.7972 1.0
C C8 4 0.0066 0.2500 0.9955 1.0
C C9 4 0.0160 0.2500 0.8282 1.0
C C10 4 0.0730 0.7500 0.9245 1.0
C C11 4 0.0768 0.2500 0.0850 1.0
C C12 4 0.0897 0.2500 0.7489 1.0
C C13 4 0.0984 0.2500 0.5721 1.0
C C14 4 0.1500 0.2500 0.0117 1.0
C C15 4 0.1580 0.2500 0.8449 1.0
I I16 4 0.2456 0.7500 0.6558 1.0
Br Br17 4 0.0806 0.7500 0.3035 1.0
]
|
[0.24,0.908,0.311,0.49,0.953,0.442,0.256,0.592,0.49,0.508,0.773,0.467,0.193,0.552,0.183,0.919,0.118,0.698,0.431,0.268,1.0,0.375,0.275,0.26,0.221,0.22,0.178,0.175,0.146,0.137,0.137,0.104,0.103,0.094,0.089,0.088,0.086,0.076,0.074,0.074]
|
COD
|
2214111
|
C6H6CaO8
|
data_[Ca4H24C24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [7.8705]
_cell_length_b [7.8705]
_cell_length_c [13.4367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [CaH6(C3O4)2]
_chemical_formula_sum '[Ca4 H24 C24 O32]'
_cell_volume [832.3333]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.3650 1.0
H H1 8 0.0425 0.7221 0.1295 1.0
H H2 8 0.0983 0.1329 0.1372 1.0
H H3 8 0.1050 0.3490 0.9005 1.0
C C4 8 0.0815 0.2574 0.1326 1.0
C C5 8 0.1483 0.3370 0.2288 1.0
C C6 8 0.1586 0.3173 0.0360 1.0
O O7 8 0.0485 0.2440 0.7277 1.0
O O8 8 0.0549 0.3058 0.9605 1.0
O O9 8 0.0816 0.2795 0.3086 1.0
O O10 8 0.1348 0.1933 0.5265 1.0
]
|
[0.281,0.442,0.577,0.451,0.401,0.39,0.966,0.47,0.345,0.468,0.604,0.295,0.291,0.656,0.254,0.578,0.6,0.803,0.651,0.636,1.0,0.54,0.432,0.377,0.342,0.325,0.269,0.259,0.239,0.208,0.182,0.155,0.138,0.136,0.124,0.118,0.113,0.109,0.107,0.1]
|
COD
|
2220775
|
C20H16N6
|
data_[H16C20N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8880]
_cell_length_b [7.3810]
_cell_length_c [9.6380]
_cell_angle_alpha [101.6740]
_cell_angle_beta [96.2330]
_cell_angle_gamma [116.0460]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C10N3]
_chemical_formula_sum '[H16 C20 N6]'
_cell_volume [420.1366]
_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 0.0032 0.2070 0.1975 1.0
H H1 2 0.1251 0.6802 0.3246 1.0
H H2 2 0.1415 0.7165 0.0196 1.0
H H3 2 0.1857 0.5867 0.1180 1.0
H H4 2 0.2216 0.1735 0.0429 1.0
H H5 2 0.3512 0.8119 0.6318 1.0
H H6 2 0.3764 0.2897 0.7604 1.0
H H7 2 0.4575 0.8392 0.8720 1.0
C C8 2 0.0064 0.3217 0.7124 1.0
C C9 2 0.0707 0.6002 0.0605 1.0
C C10 2 0.1338 0.2062 0.2329 1.0
C C11 2 0.1382 0.2813 0.6116 1.0
C C12 2 0.1963 0.2279 0.3820 1.0
C C13 2 0.2624 0.1841 0.1406 1.0
C C14 2 0.3349 0.2733 0.6617 1.0
C C15 2 0.3918 0.2210 0.4334 1.0
C C16 2 0.4561 0.1772 0.1921 1.0
C C17 2 0.4797 0.8057 0.6645 1.0
N N18 2 0.0673 0.2571 0.4735 1.0
N N19 2 0.0679 0.3587 0.8476 1.0
N N20 2 0.4604 0.2446 0.5782 1.0
]
|
[0.299,0.311,0.274,0.192,0.619,0.342,0.514,0.577,0.476,0.107,0.163,0.329,0.785,0.476,0.174,0.553,0.57,0.487,0.953,0.558,1.0,0.93,0.764,0.529,0.309,0.261,0.243,0.216,0.198,0.168,0.134,0.134,0.129,0.129,0.127,0.113,0.102,0.097,0.087,0.085]
|
COD
|
2230722
|
C14H14N4
|
data_[H28C28N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6088]
_cell_length_b [6.8183]
_cell_length_c [16.5260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7N2]
_chemical_formula_sum '[H28 C28 N8]'
_cell_volume [625.9973]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0360 0.0203 0.1068 1.0
H H1 4 0.1111 0.6265 0.8233 1.0
H H2 4 0.1998 0.1959 0.3892 1.0
H H3 4 0.2606 0.0340 0.1742 1.0
H H4 4 0.2880 0.7135 0.0088 1.0
H H5 4 0.3157 0.1138 0.7378 1.0
H H6 4 0.4706 0.2483 0.0920 1.0
C C7 4 0.0058 0.5217 0.8249 1.0
C C8 4 0.0531 0.1553 0.3611 1.0
C C9 4 0.1899 0.5394 0.6266 1.0
C C10 4 0.2330 0.0120 0.7088 1.0
C C11 4 0.3522 0.5230 0.5612 1.0
C C12 4 0.3728 0.6702 0.5057 1.0
C C13 4 0.4815 0.1472 0.0549 1.0
N N14 4 0.1491 0.7398 0.6511 1.0
N N15 4 0.3304 0.6599 0.1949 1.0
]
|
[0.228,0.28,0.231,0.384,0.188,0.277,0.229,0.336,0.412,0.308,0.522,0.364,0.282,0.23,0.569,0.156,0.247,0.243,0.583,0.479,1.0,0.509,0.259,0.198,0.164,0.163,0.153,0.136,0.129,0.127,0.116,0.115,0.111,0.105,0.085,0.078,0.072,0.067,0.065,0.065]
|
COD
|
2021793
|
C6H8CuN2O4S
|
data_[Cu4H32C24S4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.0852]
_cell_length_b [7.2052]
_cell_length_c [16.4310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CuH8C6S(NO2)2]
_chemical_formula_sum '[Cu4 H32 C24 S4 N8 O16]'
_cell_volume [838.8072]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4549 0.2500 1.0
H H1 8 0.0511 0.2680 0.8325 1.0
H H2 8 0.1381 0.3002 0.6665 1.0
H H3 8 0.2046 0.0074 0.0653 1.0
H H4 8 0.2306 0.1081 0.4320 1.0
C C5 8 0.0150 0.4290 0.5784 1.0
C C6 8 0.1590 0.4360 0.9600 1.0
C C7 8 0.1750 0.4950 0.5386 1.0
S S8 4 0.0000 0.0939 0.2500 1.0
N N9 8 0.0300 0.3570 0.6608 1.0
O O10 8 0.0470 0.2107 0.1804 1.0
O O11 8 0.1628 0.0239 0.7704 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
|
2228879
|
C6H12BaCdO12
|
data_[Ba4Cd4H48C24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [6.9224]
_cell_length_b [18.8090]
_cell_length_c [9.6849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [BaCdH12(CO2)6]
_chemical_formula_sum '[Ba4 Cd4 H48 C24 O48]'
_cell_volume [1261.0071]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2500 0.2500 0.4933 1.0
Cd Cd1 4 0.0000 0.0000 0.5000 1.0
H H2 8 0.0665 0.6483 0.1370 1.0
H H3 8 0.0714 0.5693 0.6686 1.0
H H4 8 0.1078 0.7108 0.2177 1.0
H H5 8 0.1227 0.6429 0.4039 1.0
H H6 8 0.1237 0.0822 0.9076 1.0
H H7 8 0.1850 0.6990 0.4966 1.0
C C8 8 0.0677 0.0656 0.8216 1.0
C C9 8 0.1165 0.5135 0.3084 1.0
C C10 8 0.1280 0.1175 0.7095 1.0
O O11 8 0.0606 0.5475 0.2061 1.0
O O12 8 0.0890 0.6922 0.1370 1.0
O O13 8 0.1005 0.6837 0.4378 1.0
O O14 8 0.1343 0.0986 0.5838 1.0
O O15 8 0.1590 0.1804 0.7470 1.0
O O16 8 0.2060 0.5419 0.4061 1.0
]
|
[0.353,0.413,0.972,0.598,0.21,0.629,0.104,0.963,0.369,0.426,0.679,0.737,0.479,0.769,0.746,0.997,0.475,0.274,0.538,0.175,1.0,0.959,0.954,0.947,0.855,0.817,0.745,0.732,0.678,0.587,0.582,0.557,0.48,0.468,0.454,0.451,0.446,0.43,0.428,0.411]
|
COD
|
2012342
|
C15H12Br4O2
|
data_[H48C60Br16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [12.0038]
_cell_length_b [12.0038]
_cell_length_c [11.6180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [H12C15(Br2O)2]
_chemical_formula_sum '[H48 C60 Br16 O8]'
_cell_volume [1674.0517]
_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 8 0.0056 0.1068 0.1507 1.0
H H1 8 0.0230 0.1358 0.2811 1.0
H H2 8 0.0396 0.7774 0.3670 1.0
H H3 8 0.0689 0.1960 0.6254 1.0
H H4 8 0.1047 0.1256 0.7960 1.0
H H5 8 0.1905 0.2629 0.1177 1.0
C C6 8 0.0014 0.8171 0.0947 1.0
C C7 8 0.0352 0.7560 0.9991 1.0
C C8 8 0.0482 0.0901 0.2185 1.0
C C9 8 0.0688 0.8971 0.1461 1.0
C C10 8 0.0896 0.8260 0.4021 1.0
C C11 8 0.1421 0.7740 0.9521 1.0
C C12 8 0.1454 0.7887 0.4987 1.0
C C13 4 0.0330 0.9670 0.2500 1.0
Br Br14 8 0.0589 0.3514 0.4335 1.0
Br Br15 8 0.1118 0.6504 0.5625 1.0
O O16 8 0.1745 0.7159 0.8573 1.0
]
|
[0.331,0.248,0.248,0.297,0.367,0.344,0.344,0.505,0.505,0.309,0.26,0.309,0.261,0.25,0.686,0.274,0.274,0.488,0.543,0.543,1.0,0.847,0.736,0.735,0.677,0.656,0.625,0.592,0.568,0.514,0.511,0.488,0.488,0.463,0.414,0.406,0.368,0.366,0.362,0.341]
|
COD
|
2219805
|
C20H20S4Sn
|
data_[Sn2H40C40S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.6286]
_cell_length_b [11.6286]
_cell_length_c [7.5918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [SnH20(C5S)4]
_chemical_formula_sum '[Sn2 H40 C40 S8]'
_cell_volume [1026.5961]
_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
[
Sn Sn0 2 0.0000 0.0000 0.0000 1.0
H H1 8 0.0081 0.6212 0.6097 1.0
H H2 8 0.0562 0.1088 0.3914 1.0
H H3 8 0.0586 0.2602 0.6414 1.0
H H4 8 0.0756 0.7303 0.6859 1.0
H H5 8 0.1168 0.3429 0.1541 1.0
C C6 8 0.0021 0.1583 0.3364 1.0
C C7 8 0.0146 0.7052 0.6056 1.0
C C8 8 0.0386 0.8602 0.1694 1.0
C C9 8 0.0432 0.7423 0.4212 1.0
C C10 8 0.1182 0.6855 0.3139 1.0
S S11 8 0.1340 0.7531 0.1142 1.0
]
|
[0.45,0.26,0.376,0.403,0.617,0.674,0.356,0.55,0.155,0.561,0.59,0.879,0.889,0.546,0.843,0.44,0.644,0.474,0.52,0.489,1.0,0.64,0.595,0.591,0.57,0.374,0.366,0.324,0.318,0.318,0.318,0.317,0.305,0.299,0.295,0.295,0.276,0.272,0.271,0.265]
|
COD
|
2102736
|
C6H4Cl2
|
data_[H16C24Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9274]
_cell_length_b [10.5678]
_cell_length_c [15.2481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C3Cl]
_chemical_formula_sum '[H16 C24 Cl8]'
_cell_volume [626.5109]
_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 0.2811 0.5425 0.5705 1.0
H H1 4 0.3589 0.1330 0.5118 1.0
H H2 4 0.3606 0.6751 0.4567 1.0
H H3 4 0.4721 0.5963 0.7159 1.0
C C4 4 0.2750 0.1531 0.3780 1.0
C C5 4 0.3405 0.2366 0.3131 1.0
C C6 4 0.3920 0.6195 0.5830 1.0
C C7 4 0.3929 0.1874 0.4659 1.0
C C8 4 0.4391 0.6978 0.5150 1.0
C C9 4 0.4959 0.1512 0.8299 1.0
Cl Cl10 4 0.0816 0.0096 0.3585 1.0
Cl Cl11 4 0.1947 0.1968 0.2058 1.0
]
|
[0.287,0.285,0.271,0.269,0.316,0.553,0.314,0.316,0.576,0.554,0.186,0.381,0.288,0.55,0.414,0.65,0.608,0.758,0.383,0.581,1.0,0.96,0.663,0.552,0.52,0.501,0.488,0.46,0.326,0.279,0.274,0.261,0.253,0.253,0.243,0.212,0.204,0.195,0.184,0.182]
|
COD
|
2200917
|
C12H14N4NiO6
|
data_[Ni2H28C24N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [10.6310]
_cell_length_b [13.2830]
_cell_length_c [5.2140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [NiH14C12(N2O3)2]
_chemical_formula_sum '[Ni2 H28 C24 N8 O12]'
_cell_volume [736.2771]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.7538 1.0
H H1 4 0.0056 0.6281 0.9183 1.0
H H2 4 0.1190 0.7868 0.9379 1.0
H H3 4 0.1414 0.9886 0.3666 1.0
H H4 4 0.1621 0.5118 0.4525 1.0
H H5 4 0.1724 0.6830 0.3980 1.0
H H6 4 0.2009 0.3565 0.7278 1.0
H H7 4 0.2450 0.1521 0.3837 1.0
C C8 4 0.0369 0.7771 0.8663 1.0
C C9 4 0.1370 0.2998 0.7559 1.0
C C10 4 0.1454 0.2010 0.6890 1.0
C C11 4 0.2436 0.5347 0.3873 1.0
C C12 4 0.2440 0.5153 0.0974 1.0
C C13 4 0.2495 0.6477 0.4439 1.0
N N14 4 0.0214 0.3126 0.8673 1.0
N N15 4 0.0345 0.1531 0.7594 1.0
O O16 4 0.1467 0.5299 0.9756 1.0
O O17 4 0.1508 0.9831 0.5077 1.0
O O18 4 0.1520 0.9851 0.0009 1.0
]
|
[0.573,0.203,0.374,0.185,0.411,0.118,0.851,0.614,0.816,0.456,0.823,0.339,0.454,0.613,0.59,0.724,0.932,0.512,0.709,0.794,1.0,0.964,0.944,0.473,0.427,0.378,0.335,0.238,0.228,0.205,0.198,0.198,0.191,0.184,0.184,0.182,0.171,0.163,0.159,0.148]
|
COD
|
2204158
|
C10H16CoO10
|
data_[Co1H16C10O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9218]
_cell_length_b [5.7966]
_cell_length_c [11.8040]
_cell_angle_alpha [92.4100]
_cell_angle_beta [94.9800]
_cell_angle_gamma [96.9100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH16(CO)10]
_chemical_formula_sum '[Co1 H16 C10 O10]'
_cell_volume [332.5870]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.5000 0.5000 1.0
H H1 2 0.0360 0.2278 0.1357 1.0
H H2 2 0.1350 0.2140 0.3520 1.0
H H3 2 0.2340 0.8500 0.4320 1.0
H H4 2 0.3072 0.2301 0.8791 1.0
H H5 2 0.3076 0.8381 0.0121 1.0
H H6 2 0.3320 0.4030 0.3450 1.0
H H7 2 0.4400 0.7870 0.5080 1.0
H H8 2 0.4920 0.0999 0.8023 1.0
C C9 2 0.0215 0.3378 0.0811 1.0
C C10 2 0.1844 0.7025 0.0076 1.0
C C11 2 0.1938 0.2485 0.7082 1.0
C C12 2 0.2059 0.5388 0.0900 1.0
C C13 2 0.4010 0.2384 0.8102 1.0
O O14 2 0.0180 0.8961 0.2969 1.0
O O15 2 0.2343 0.3264 0.3891 1.0
O O16 2 0.2499 0.3991 0.6367 1.0
O O17 2 0.2704 0.8025 0.4983 1.0
O O18 2 0.4015 0.5613 0.1818 1.0
]
|
[0.296,0.432,0.426,0.364,0.171,0.609,0.492,0.515,0.298,0.442,0.532,0.577,0.645,0.445,0.707,0.46,0.202,0.701,0.195,0.561,1.0,0.35,0.315,0.262,0.257,0.238,0.207,0.203,0.198,0.178,0.177,0.172,0.157,0.138,0.13,0.127,0.127,0.125,0.123,0.119]
|
COD
|
2011853
|
C10H22N4NiO4
|
data_[Ni4H72C40N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.8610]
_cell_length_b [7.3385]
_cell_length_c [9.6130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH18C10(NO)4]
_chemical_formula_sum '[Ni4 H72 C40 N16 O16]'
_cell_volume [1362.4990]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2500 0.2500 0.0000 1.0
H H1 8 0.0490 0.4529 0.8931 1.0
H H2 8 0.0606 0.1830 0.7873 1.0
H H3 8 0.0903 0.4824 0.7850 1.0
H H4 8 0.1000 0.1740 0.9656 1.0
H H5 8 0.1302 0.0552 0.2326 1.0
H H6 8 0.1589 0.0886 0.4104 1.0
H H7 8 0.1690 0.2300 0.7800 1.0
H H8 8 0.2367 0.0444 0.2283 1.0
H H9 8 0.2436 0.2034 0.3482 1.0
C C10 8 0.0935 0.4286 0.8819 1.0
C C11 8 0.1009 0.2303 0.8727 1.0
C C12 8 0.1502 0.4722 0.5070 1.0
C C13 8 0.1670 0.0209 0.3294 1.0
C C14 8 0.2349 0.0716 0.3276 1.0
N N15 8 0.1635 0.1744 0.8539 1.0
N N16 8 0.2128 0.4618 0.0531 1.0
O O17 8 0.0083 0.1501 0.4085 1.0
O O18 8 0.1331 0.3276 0.5596 1.0
]
|
[0.467,0.288,0.204,0.595,0.421,0.432,0.845,0.193,0.814,0.258,0.928,0.879,0.901,0.67,0.525,0.576,0.784,0.6,0.45,0.809,1.0,0.726,0.557,0.52,0.519,0.503,0.463,0.409,0.351,0.34,0.339,0.275,0.234,0.229,0.218,0.187,0.153,0.152,0.144,0.142]
|
COD
|
2020012
|
DyKS2
|
data_[K3Dy3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0315]
_cell_length_b [4.0315]
_cell_length_c [21.8900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KDyS2]
_chemical_formula_sum '[K3 Dy3 S6]'
_cell_volume [308.1128]
_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
Dy Dy1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2345 1.0
]
|
[0.588,0.795,0.92,0.935,0.873,0.898,0.429,0.298,0.613,0.63,0.827,0.978,0.877,-100,-100,-100,-100,-100,-100,-100,1.0,0.728,0.548,0.349,0.317,0.256,0.237,0.178,0.177,0.126,0.118,0.112,0.092,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2243318
|
C12H16N2S4
|
data_[H64C48S16N8]
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 [21.1618]
_cell_length_b [7.0585]
_cell_length_c [9.5057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C6S2N]
_chemical_formula_sum '[H64 C48 S16 N8]'
_cell_volume [1415.5529]
_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 0.0072 0.1595 0.0858 1.0
H H1 8 0.0292 0.2932 0.8918 1.0
H H2 8 0.0529 0.3028 0.1714 1.0
H H3 8 0.1003 0.2260 0.9188 1.0
H H4 8 0.1530 0.4989 0.1857 1.0
H H5 8 0.1633 0.2424 0.2762 1.0
H H6 8 0.1854 0.3484 0.5928 1.0
H H7 8 0.1998 0.0466 0.2825 1.0
C C8 8 0.0509 0.2061 0.0972 1.0
C C9 8 0.0668 0.2996 0.9587 1.0
C C10 8 0.1641 0.4719 0.5900 1.0
C C11 8 0.1744 0.1326 0.2200 1.0
C C12 8 0.2094 0.3798 0.0444 1.0
C C13 8 0.2141 0.1989 0.1048 1.0
S S14 8 0.0921 0.4568 0.4736 1.0
S S15 8 0.1021 0.0119 0.1555 1.0
N N16 8 0.2450 0.4293 0.9401 1.0
]
|
[0.442,0.97,0.762,0.208,0.704,0.655,0.745,0.229,0.836,0.4,0.601,0.916,0.609,0.75,0.947,0.609,0.535,0.381,0.563,0.422,1.0,0.843,0.842,0.629,0.606,0.596,0.544,0.486,0.476,0.447,0.379,0.372,0.36,0.344,0.309,0.281,0.231,0.231,0.23,0.212]
|
COD
|
2204925
|
C7H10N6O8
|
data_[H40C28N24O32]
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 [20.8290]
_cell_length_b [8.4280]
_cell_length_c [6.8415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C7(N3O4)2]
_chemical_formula_sum '[H40 C28 N24 O32]'
_cell_volume [1139.5902]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0350 0.0420 0.3280 1.0
H H1 8 0.0880 0.1880 0.9330 1.0
H H2 8 0.1070 0.4200 0.4830 1.0
H H3 8 0.1400 0.4300 0.0630 1.0
H H4 8 0.2490 0.3590 0.8360 1.0
C C5 8 0.0525 0.4047 0.8670 1.0
C C6 8 0.1594 0.0931 0.5654 1.0
C C7 8 0.2235 0.1835 0.6874 1.0
C C8 4 0.0000 0.1586 0.7500 1.0
N N9 8 0.0532 0.2417 0.8702 1.0
N N10 8 0.1058 0.4795 0.9840 1.0
N N11 4 0.0000 0.0051 0.7500 1.0
N N12 4 0.0000 0.4864 0.7500 1.0
O O13 8 0.1059 0.1696 0.4981 1.0
O O14 8 0.1672 0.0529 0.0424 1.0
O O15 8 0.2110 0.3121 0.7752 1.0
O O16 8 0.2206 0.3629 0.3048 1.0
]
|
[0.595,0.733,0.557,0.98,0.272,0.95,0.389,0.275,0.614,0.779,0.697,0.468,0.494,0.745,0.648,0.706,0.779,0.353,0.384,0.773,1.0,0.134,0.118,0.115,0.103,0.089,0.084,0.078,0.076,0.066,0.055,0.055,0.054,0.046,0.045,0.041,0.041,0.037,0.037,0.037]
|
COD
|
2022314
|
C12H8O14Sr2
|
data_[Sr2H8C12O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0691]
_cell_length_b [7.8482]
_cell_length_c [7.9767]
_cell_angle_alpha [99.9380]
_cell_angle_beta [107.9180]
_cell_angle_gamma [101.8240]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrH4C6O7]
_chemical_formula_sum '[Sr2 H8 C12 O14]'
_cell_volume [398.7371]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.1675 0.8517 0.3681 1.0
H H1 2 0.1340 0.4140 0.4100 1.0
H H2 2 0.1610 0.1470 0.1430 1.0
H H3 2 0.3594 0.1670 0.2650 1.0
H H4 2 0.4505 0.7721 0.9490 1.0
C C5 2 0.0262 0.4355 0.0620 1.0
C C6 2 0.2942 0.5365 0.6411 1.0
C C7 2 0.3507 0.1713 0.7068 1.0
C C8 2 0.3969 0.5104 0.8244 1.0
C C9 2 0.4245 0.3447 0.8538 1.0
C C10 2 0.4712 0.6632 0.9701 1.0
O O11 2 0.0112 0.2781 0.9877 1.0
O O12 2 0.0802 0.5049 0.2313 1.0
O O13 2 0.1716 0.0730 0.6698 1.0
O O14 2 0.1738 0.3896 0.5169 1.0
O O15 2 0.2356 0.1042 0.2225 1.0
O O16 2 0.3239 0.6870 0.6130 1.0
O O17 2 0.4746 0.1308 0.6341 1.0
]
|
[0.428,0.507,0.45,0.426,0.428,0.509,0.47,0.736,0.7,0.507,0.33,0.513,0.59,0.347,0.465,0.812,0.463,0.408,0.531,0.328,1.0,0.851,0.76,0.72,0.631,0.573,0.566,0.513,0.49,0.489,0.467,0.465,0.452,0.448,0.441,0.439,0.428,0.422,0.418,0.417]
|
COD
|
2105848
|
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 [5.9180]
_cell_length_b [7.7502]
_cell_length_c [8.2755]
_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 [379.5615]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0194 0.8899 0.5575 1.0
H H1 4 0.0801 0.6704 0.1269 1.0
H H2 4 0.0924 0.3617 0.0968 1.0
H H3 4 0.1003 0.4897 0.5207 1.0
H H4 4 0.1088 0.1575 0.5056 1.0
H H5 4 0.1507 0.6305 0.3896 1.0
H H6 4 0.2227 0.4385 0.3597 1.0
C C7 4 0.0349 0.0956 0.4185 1.0
C C8 4 0.2051 0.0528 0.2909 1.0
C C9 4 0.2058 0.5271 0.4399 1.0
N N10 4 0.0732 0.4381 0.0161 1.0
O O11 4 0.2246 0.8197 0.7092 1.0
O O12 4 0.2346 0.0995 0.7733 1.0
]
|
[0.255,0.486,0.422,0.39,0.399,0.39,0.351,0.478,0.478,0.772,0.633,0.632,0.521,0.646,0.682,0.712,0.83,0.83,0.682,0.731,1.0,0.596,0.519,0.277,0.27,0.262,0.262,0.194,0.192,0.187,0.17,0.165,0.165,0.14,0.136,0.131,0.13,0.129,0.129,0.129]
|
COD
|
4121256
|
C6LiN4
|
data_[Li2C12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.4328]
_cell_length_b [5.4112]
_cell_length_c [11.9143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li(C3N2)2]
_chemical_formula_sum '[Li2 C12 N8]'
_cell_volume [333.6852]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.3125 0.7500 1.0
C C1 4 0.0230 0.0498 0.4495 1.0
C C2 4 0.1176 0.2752 0.1130 1.0
C C3 4 0.2060 0.0331 0.8833 1.0
N N4 4 0.2340 0.4315 0.1434 1.0
N N5 4 0.3465 0.1329 0.8578 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
|
2012631
|
C7H6LiNO5
|
data_[Li2H12C14N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.5130]
_cell_length_b [11.8020]
_cell_length_c [9.1910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiH6C7NO5]
_chemical_formula_sum '[Li2 H12 C14 N2 O10]'
_cell_volume [375.8367]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1270 0.2500 0.4837 1.0
H H1 4 0.1908 0.5697 0.5900 0.5
H H2 4 0.2709 0.6999 0.3350 1.0
H H3 4 0.3052 0.0812 0.0095 1.0
H H4 2 0.3393 0.2500 0.8876 1.0
C C5 4 0.1783 0.0491 0.2936 1.0
C C6 4 0.2265 0.1522 0.2009 1.0
C C7 4 0.2884 0.1484 0.0563 1.0
C C8 2 0.3220 0.2500 0.9842 1.0
N N9 2 0.1950 0.2500 0.2711 1.0
O O10 4 0.0873 0.0743 0.4201 1.0
O O11 4 0.2198 0.5463 0.2461 1.0
O O12 2 0.3120 0.7500 0.3982 1.0
]
|
[0.298,0.298,0.417,0.587,0.323,0.334,0.681,0.687,0.517,0.586,0.37,0.507,0.601,0.336,0.593,0.275,0.592,0.784,0.285,0.472,1.0,0.29,0.26,0.156,0.136,0.127,0.114,0.099,0.093,0.093,0.088,0.085,0.079,0.079,0.079,0.075,0.073,0.073,0.072,0.072]
|
COD
|
2201153
|
C10H18I2O4Sn
|
data_[Sn4H72C40I8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.9399]
_cell_length_b [9.1673]
_cell_length_c [9.6144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnH18C10(IO2)2]
_chemical_formula_sum '[Sn4 H72 C40 I8 O16]'
_cell_volume [1664.9948]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.2006 0.7500 1.0
H H1 8 0.0159 0.1685 0.0349 1.0
H H2 8 0.0431 0.3285 0.0202 1.0
H H3 8 0.0564 0.3802 0.4530 1.0
H H4 8 0.0978 0.2410 0.5510 1.0
H H5 8 0.1505 0.3428 0.3343 1.0
H H6 8 0.2016 0.2430 0.1826 1.0
H H7 8 0.2146 0.4573 0.4071 1.0
H H8 8 0.2356 0.1400 0.7512 1.0
H H9 8 0.2423 0.2630 0.6401 1.0
C C10 8 0.0047 0.2568 0.9692 1.0
C C11 8 0.0652 0.3213 0.5458 1.0
C C12 8 0.0999 0.4158 0.6870 1.0
C C13 8 0.1854 0.4004 0.3135 1.0
C C14 8 0.2312 0.3017 0.2727 1.0
I I15 8 0.1148 0.0096 0.8508 1.0
O O16 8 0.0838 0.4114 0.7953 1.0
O O17 8 0.1490 0.4987 0.1825 1.0
]
|
[0.584,0.487,0.979,0.239,0.69,0.787,0.209,0.356,0.712,0.734,0.71,0.571,0.652,0.877,0.462,0.624,0.519,0.384,0.739,0.467,1.0,0.776,0.508,0.476,0.466,0.452,0.438,0.436,0.434,0.403,0.402,0.384,0.366,0.355,0.351,0.325,0.318,0.312,0.308,0.306]
|
COD
|
2234534
|
K2Na3O10P3
|
data_[K8Na12P12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8866]
_cell_length_b [5.6332]
_cell_length_c [18.6577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Na3P3O10]
_chemical_formula_sum '[K8 Na12 P12 O40]'
_cell_volume [1033.0311]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0945 0.2722 0.5774 1.0
Na Na1 8 0.2182 0.3083 0.8276 1.0
Na Na2 4 0.2500 0.2500 0.0000 1.0
P P3 8 0.0678 0.2294 0.3987 1.0
P P4 4 0.0000 0.0957 0.2500 1.0
O O5 8 0.0451 0.2858 0.3114 1.0
O O6 8 0.0728 0.2243 0.0768 1.0
O O7 8 0.1202 0.0419 0.7307 1.0
O O8 8 0.1423 0.0043 0.9064 1.0
O O9 8 0.1511 0.4408 0.4268 1.0
]
|
[0.55,0.793,0.927,0.321,0.541,0.664,0.406,0.863,0.89,0.885,0.439,0.345,0.85,0.97,0.641,0.633,0.97,0.504,0.78,0.885,1.0,0.758,0.737,0.719,0.691,0.53,0.487,0.33,0.326,0.248,0.242,0.221,0.201,0.18,0.175,0.171,0.171,0.158,0.152,0.151]
|
COD
|
2014396
|
C3H2F3N3S
|
data_[H8C12S4N12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1082]
_cell_length_b [6.9373]
_cell_length_c [10.8048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C3S(NF)3]
_chemical_formula_sum '[H8 C12 S4 N12 F12]'
_cell_volume [610.1539]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3911 0.0600 0.2012 1.0
H H1 4 0.4715 0.5235 0.6221 1.0
C C2 4 0.1499 0.6710 0.8435 1.0
C C3 4 0.2433 0.0068 0.4127 1.0
C C4 4 0.3625 0.2106 0.0439 1.0
S S5 4 0.2402 0.1050 0.5584 1.0
N N6 4 0.3250 0.1038 0.3623 1.0
N N7 4 0.3963 0.2322 0.9372 1.0
N N8 4 0.4169 0.0658 0.1332 1.0
F F9 4 0.0036 0.1325 0.7467 1.0
F F10 4 0.1382 0.7094 0.4350 1.0
F F11 4 0.2190 0.7356 0.2778 1.0
]
|
[0.309,0.328,0.353,0.341,0.31,0.249,0.439,0.285,0.386,0.552,0.737,0.61,0.275,0.53,0.936,0.711,0.885,0.772,0.519,0.749,1.0,0.816,0.704,0.612,0.599,0.592,0.586,0.539,0.53,0.522,0.358,0.298,0.286,0.279,0.276,0.259,0.244,0.239,0.236,0.235]
|
COD
|
2216402
|
C14H8F6N2
|
data_[H16C28N4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7573]
_cell_length_b [9.7204]
_cell_length_c [14.6420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C7NF3]
_chemical_formula_sum '[H16 C28 N4 F12]'
_cell_volume [654.9547]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0379 0.2291 0.2089 1.0
H H1 4 0.1268 0.6405 0.5691 1.0
H H2 4 0.1855 0.1842 0.4107 1.0
H H3 4 0.1989 0.5969 0.4203 1.0
C C4 4 0.0298 0.6949 0.5166 1.0
C C5 4 0.0665 0.2482 0.1483 1.0
C C6 4 0.0728 0.6692 0.4283 1.0
C C7 4 0.1538 0.2007 0.4713 1.0
C C8 4 0.2481 0.1446 0.6372 1.0
C C9 4 0.2929 0.1192 0.5478 1.0
C C10 4 0.3920 0.0576 0.7203 1.0
N N11 4 0.4837 0.0084 0.5406 1.0
F F12 4 0.3139 0.5746 0.2101 1.0
F F13 4 0.3177 0.5596 0.7602 1.0
F F14 4 0.3253 0.0995 0.7999 1.0
]
|
[0.224,0.262,0.279,0.246,0.291,0.418,0.649,0.507,0.501,0.493,0.214,0.646,0.347,0.307,0.421,0.528,0.563,0.331,0.471,0.795,1.0,0.938,0.901,0.581,0.574,0.429,0.337,0.334,0.321,0.315,0.311,0.309,0.289,0.27,0.26,0.233,0.232,0.208,0.199,0.198]
|
COD
|
2011025
|
C12H10N4
|
data_[H20C24N8]
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 [3.8515]
_cell_length_b [11.0201]
_cell_length_c [12.7303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5(C3N)2]
_chemical_formula_sum '[H20 C24 N8]'
_cell_volume [539.8839]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0620 0.7080 0.3120 1.0
H H1 4 0.0770 0.1870 0.3710 1.0
H H2 4 0.2760 0.0110 0.0670 1.0
H H3 4 0.3180 0.6670 0.9570 1.0
H H4 4 0.4360 0.0490 0.2440 1.0
C C5 4 0.0341 0.7386 0.6567 1.0
C C6 4 0.1144 0.7246 0.7631 1.0
C C7 4 0.2348 0.5501 0.6201 1.0
C C8 4 0.2637 0.6167 0.7986 1.0
C C9 4 0.3255 0.5274 0.7242 1.0
C C10 4 0.3510 0.5999 0.9110 1.0
N N11 4 0.0922 0.6538 0.5850 1.0
N N12 4 0.4664 0.0008 0.4453 1.0
]
|
[0.309,0.473,0.543,0.479,0.6,0.358,0.374,0.155,0.306,0.237,0.491,0.56,0.294,0.361,0.179,0.483,0.554,0.515,0.486,0.179,1.0,0.993,0.637,0.601,0.516,0.434,0.419,0.407,0.405,0.401,0.396,0.392,0.383,0.329,0.318,0.304,0.294,0.285,0.282,0.27]
|
COD
|
2225449
|
C5H8N2O3
|
data_[H32C20N8O12]
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 [5.9790]
_cell_length_b [9.3665]
_cell_length_c [11.3809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C5N2O3]
_chemical_formula_sum '[H32 C20 N8 O12]'
_cell_volume [637.3566]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0050 0.6560 0.6853 1.0
H H1 4 0.0410 0.3024 0.2123 1.0
H H2 4 0.0780 0.1140 0.6258 1.0
H H3 4 0.0830 0.8094 0.9451 1.0
H H4 4 0.1070 0.1178 0.0860 1.0
H H5 4 0.1620 0.8509 0.5870 1.0
H H6 4 0.1930 0.5354 0.6991 1.0
H H7 4 0.1950 0.2510 0.0370 1.0
C C8 4 0.0837 0.6293 0.8564 1.0
C C9 4 0.1354 0.6250 0.7233 1.0
C C10 4 0.1848 0.2619 0.2086 1.0
C C11 4 0.2255 0.1587 0.3107 1.0
C C12 4 0.2275 0.5157 0.9165 1.0
N N13 4 0.1434 0.7744 0.8876 1.0
N N14 4 0.2038 0.1860 0.0947 1.0
O O15 4 0.0791 0.4536 0.4467 1.0
O O16 4 0.1432 0.3924 0.9222 1.0
O O17 4 0.1519 0.0377 0.3175 1.0
]
|
[0.365,0.214,0.214,0.239,0.32,0.332,0.32,0.405,0.405,0.36,0.36,0.559,0.401,0.401,0.203,0.349,0.505,0.536,0.337,0.262,1.0,0.709,0.557,0.443,0.347,0.325,0.318,0.28,0.27,0.269,0.263,0.249,0.235,0.223,0.205,0.202,0.17,0.157,0.156,0.153]
|
COD
|
2205314
|
C8H19OP
|
data_[P4H76C32O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4244]
_cell_length_b [15.9819]
_cell_length_c [6.0919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PH19C8O]
_chemical_formula_sum '[P4 H76 C32 O4]'
_cell_volume [1014.9210]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2247 0.2500 0.0185 1.0
H H1 8 0.0155 0.1550 0.2253 1.0
H H2 8 0.0311 0.5910 0.9605 1.0
H H3 8 0.0495 0.6896 0.9947 1.0
H H4 8 0.0718 0.1816 0.6462 1.0
H H5 8 0.0902 0.0830 0.6792 1.0
H H6 8 0.1877 0.5866 0.4860 1.0
H H7 8 0.1901 0.0279 0.0262 1.0
H H8 8 0.2125 0.1417 0.6407 1.0
H H9 8 0.2356 0.0916 0.2132 1.0
H H10 4 0.2397 0.2500 0.2260 1.0
C C11 8 0.0065 0.1462 0.0668 1.0
C C12 8 0.1274 0.1382 0.7083 1.0
C C13 8 0.1394 0.1513 0.9573 1.0
C C14 8 0.2274 0.0831 0.0545 1.0
O O15 4 0.1435 0.7500 0.4271 1.0
]
|
[0.197,0.123,0.682,0.339,0.805,0.326,0.264,0.173,0.591,0.874,0.509,0.515,0.686,0.382,0.718,0.437,0.714,0.695,0.226,0.349,1.0,0.923,0.685,0.398,0.347,0.325,0.325,0.324,0.322,0.291,0.29,0.275,0.252,0.235,0.214,0.213,0.207,0.203,0.178,0.177]
|
COD
|
2214415
|
H10MnN4O8S2
|
data_[Mn1H10S2N4O8]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3910]
_cell_length_b [5.8678]
_cell_length_c [7.3954]
_cell_angle_alpha [92.6510]
_cell_angle_beta [104.3320]
_cell_angle_gamma [99.2490]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH10S2(NO2)4]
_chemical_formula_sum '[Mn1 H10 S2 N4 O8]'
_cell_volume [222.8061]
_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
[
Mn Mn0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0870 0.2701 0.7291 1.0
H H2 2 0.1181 0.9284 0.3665 1.0
H H3 2 0.2146 0.5592 0.1871 1.0
H H4 2 0.2730 0.6002 0.3943 1.0
H H5 2 0.4187 0.7560 0.2883 1.0
S S6 2 0.3625 0.7506 0.7798 1.0
N N7 2 0.0682 0.8180 0.2659 1.0
N N8 2 0.2616 0.6696 0.2857 1.0
O O9 2 0.1655 0.7268 0.8909 1.0
O O10 2 0.3085 0.5391 0.6496 1.0
O O11 2 0.3420 0.9561 0.6729 1.0
O O12 2 0.3752 0.2300 0.0925 1.0
]
|
[0.908,0.944,0.965,0.958,0.71,0.774,0.731,0.571,0.977,0.763,0.792,0.931,0.778,0.909,0.815,0.581,0.978,0.957,0.936,0.845,1.0,0.757,0.635,0.578,0.569,0.535,0.515,0.491,0.489,0.475,0.452,0.446,0.442,0.44,0.436,0.432,0.421,0.4,0.398,0.394]
|
COD
|
1560826
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7170]
_cell_length_b [8.8870]
_cell_length_c [12.9110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1000.1499]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2225 0.1908 0.5015 1.0
P P1 4 0.0097 0.5065 0.2026 1.0
P P2 4 0.1854 0.7447 1.0000 1.0
P P3 4 0.2527 0.5466 0.6655 1.0
P P4 4 0.2753 0.5515 0.3359 1.0
P P5 4 0.4920 0.0034 0.3279 1.0
O O6 4 0.0305 0.6866 0.4935 1.0
O O7 4 0.0856 0.1197 0.3519 1.0
O O8 4 0.0879 0.5697 0.7070 1.0
O O9 4 0.0882 0.1165 0.6495 1.0
O O10 4 0.1310 0.6001 0.2709 1.0
O O11 4 0.2090 0.5807 0.9991 1.0
O O12 4 0.2671 0.0964 0.8839 1.0
O O13 4 0.2768 0.6925 0.6006 1.0
O O14 4 0.2794 0.0939 0.1097 1.0
O O15 4 0.2960 0.6860 0.4119 1.0
O O16 4 0.3617 0.5795 0.7591 1.0
O O17 4 0.4134 0.5834 0.2637 1.0
O O18 4 0.4163 0.1157 0.6223 1.0
O O19 4 0.4221 0.1248 0.3881 1.0
]
|
[0.27,0.275,0.341,0.272,0.344,0.572,0.673,0.569,0.466,0.525,0.524,0.668,0.46,0.476,0.472,0.915,0.674,0.634,0.667,0.705,1.0,0.717,0.698,0.622,0.594,0.566,0.525,0.511,0.506,0.502,0.475,0.473,0.453,0.421,0.375,0.372,0.372,0.363,0.363,0.356]
|
COD
|
2108775
|
C5H12O5
|
data_[H48C20O20]
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_12_12_1]
_cell_length_a [8.2213]
_cell_length_b [8.7242]
_cell_length_c [8.8830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12(CO)5]
_chemical_formula_sum '[H48 C20 O20]'
_cell_volume [637.1267]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0060 0.8994 0.0603 1.0
H H1 4 0.0111 0.5901 0.7485 1.0
H H2 4 0.0180 0.6486 0.5814 1.0
H H3 4 0.0200 0.7318 0.3319 1.0
H H4 4 0.0626 0.2326 0.4241 1.0
H H5 4 0.1249 0.3306 0.8592 1.0
H H6 4 0.1387 0.9314 0.4078 1.0
H H7 4 0.1764 0.5291 0.0371 1.0
H H8 4 0.2019 0.4659 0.2577 1.0
H H9 4 0.2053 0.7835 0.8168 1.0
H H10 4 0.2373 0.7491 0.1481 1.0
H H11 4 0.2396 0.0566 0.1522 1.0
C C12 4 0.0027 0.3269 0.2229 1.0
C C13 4 0.0205 0.8024 0.1120 1.0
C C14 4 0.0277 0.6798 0.6858 1.0
C C15 4 0.1764 0.3806 0.1899 1.0
C C16 4 0.1978 0.7442 0.7136 1.0
O O17 4 0.0930 0.2911 0.7808 1.0
O O18 4 0.1125 0.9435 0.3196 1.0
O O19 4 0.1769 0.7417 0.0750 1.0
O O20 4 0.1856 0.4355 0.0377 1.0
O O21 4 0.2248 0.8684 0.6074 1.0
]
|
[0.397,0.397,0.426,0.426,0.28,0.28,0.429,0.348,0.348,0.5,0.5,0.589,0.589,0.432,0.444,0.444,0.428,0.428,0.554,0.517,1.0,0.997,0.604,0.6,0.496,0.491,0.428,0.376,0.371,0.367,0.366,0.365,0.357,0.302,0.289,0.284,0.266,0.263,0.262,0.259]
|
COD
|
2229374
|
K4Nb7P4S40V
|
data_[K4Nb7.0V1P4S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.9696]
_cell_length_b [7.5229]
_cell_length_c [13.3248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [K4Nb7V(PS10)4]
_chemical_formula_sum '[K4 Nb7.0 V1 P4 S40]'
_cell_volume [1300.0875]
_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
[
K K0 4 0.1169 0.5047 0.8010 1.0
Nb Nb1 4 0.1865 0.0717 0.5351 0.889
V V2 4 0.1865 0.0717 0.5351 0.111
Nb Nb3 4 0.0238 0.0529 0.0346 0.861
V V4 4 0.0238 0.0529 0.0346 0.139
P P5 4 0.1597 0.4003 0.1123 1.0
S S6 4 0.0305 0.3947 0.0233 1.0
S S7 4 0.0517 0.1333 0.6690 1.0
S S8 4 0.0559 0.1514 0.4082 1.0
S S9 4 0.1012 0.8946 0.3987 1.0
S S10 4 0.1098 0.8814 0.6656 1.0
S S11 4 0.1507 0.5831 0.2180 1.0
S S12 4 0.1669 0.1398 0.1658 1.0
S S13 4 0.1687 0.0559 0.9060 1.0
S S14 4 0.1736 0.8406 0.0001 1.0
S S15 4 0.2081 0.4118 0.5288 1.0
]
|
[0.587,0.587,0.612,0.612,0.148,0.148,0.152,0.451,0.451,0.669,0.669,0.606,0.606,0.618,0.618,0.486,0.486,0.166,0.166,0.517,1.0,0.994,0.914,0.897,0.82,0.813,0.654,0.61,0.595,0.567,0.564,0.522,0.52,0.448,0.431,0.428,0.422,0.413,0.411,0.409]
|
COD
|
2215568
|
C18H10F8N2O2
|
data_[H40C72N8O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [30.1580]
_cell_length_b [8.9113]
_cell_length_c [6.5744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5C9NOF4]
_chemical_formula_sum '[H40 C72 N8 O8 F32]'
_cell_volume [1755.1621]
_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 0.1257 0.4846 0.0130 1.0
H H1 8 0.1756 0.2340 0.8653 1.0
H H2 8 0.2088 0.3601 0.8120 1.0
H H3 8 0.2318 0.0567 0.8936 1.0
H H4 8 0.2329 0.1377 0.6822 1.0
C C5 8 0.0471 0.2449 0.0532 1.0
C C6 8 0.0677 0.3737 0.9986 1.0
C C7 8 0.0718 0.1382 0.1631 1.0
C C8 8 0.1124 0.3967 0.0520 1.0
C C9 8 0.1167 0.1604 0.2187 1.0
C C10 8 0.1377 0.2889 0.1644 1.0
C C11 8 0.1857 0.3178 0.2428 1.0
C C12 8 0.2061 0.2699 0.8923 1.0
C C13 8 0.2377 0.1514 0.8295 1.0
N N14 8 0.2161 0.3049 0.1102 1.0
O O15 8 0.1950 0.3548 0.4224 1.0
F F16 8 0.0035 0.2240 0.0005 1.0
F F17 8 0.0427 0.4781 0.8935 1.0
F F18 8 0.0524 0.0114 0.2153 1.0
F F19 8 0.1402 0.0532 0.3267 1.0
]
|
[0.219,0.625,0.389,0.474,0.812,0.807,0.598,0.412,0.238,0.702,0.39,0.261,0.231,0.681,0.494,0.317,0.964,0.682,0.576,0.429,1.0,0.661,0.585,0.537,0.494,0.397,0.393,0.388,0.379,0.271,0.259,0.211,0.207,0.205,0.188,0.175,0.165,0.163,0.16,0.131]
|
COD
|
2239284
|
C8H6ClN3O
|
data_[H12C16N6Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5791]
_cell_length_b [7.2663]
_cell_length_c [9.3342]
_cell_angle_alpha [80.1210]
_cell_angle_beta [85.0420]
_cell_angle_gamma [70.2350]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C8N3ClO]
_chemical_formula_sum '[H12 C16 N6 Cl2 O2]'
_cell_volume [413.5187]
_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 0.1183 0.5645 0.3092 1.0
H H1 2 0.2196 0.9413 0.5291 1.0
H H2 2 0.2767 0.1385 0.1014 1.0
H H3 2 0.2924 0.6278 0.0894 1.0
H H4 2 0.4479 0.2073 0.8814 1.0
H H5 2 0.4650 0.1838 0.3316 1.0
C C6 2 0.0241 0.7544 0.9729 1.0
C C7 2 0.0388 0.6240 0.2260 1.0
C C8 2 0.0477 0.8791 0.7055 1.0
C C9 2 0.1426 0.6632 0.0949 1.0
C C10 2 0.1807 0.3269 0.7673 1.0
C C11 2 0.1960 0.1983 0.0188 1.0
C C12 2 0.2983 0.2396 0.8872 1.0
C C13 2 0.3967 0.8216 0.7034 1.0
N N14 2 0.1322 0.7968 0.8395 1.0
N N15 2 0.2213 0.8940 0.6202 1.0
N N16 2 0.3528 0.7607 0.8365 1.0
Cl Cl17 2 0.3130 0.3797 0.6033 1.0
O O18 2 0.1420 0.0703 0.3311 1.0
]
|
[0.296,0.285,0.189,0.574,0.526,0.326,0.47,0.293,0.299,0.342,0.463,0.426,0.51,0.559,0.646,0.557,0.159,0.335,0.665,0.32,1.0,0.724,0.368,0.299,0.246,0.188,0.188,0.166,0.129,0.127,0.121,0.115,0.108,0.101,0.098,0.089,0.087,0.076,0.076,0.073]
|
COD
|
2222977
|
C14H8Hg2I4S6
|
data_[Hg2H8C14S6I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8628]
_cell_length_b [8.1930]
_cell_length_c [10.4651]
_cell_angle_alpha [105.2917]
_cell_angle_beta [98.3031]
_cell_angle_gamma [105.6957]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgH4C7S3I2]
_chemical_formula_sum '[Hg2 H8 C14 S6 I4]'
_cell_volume [608.9172]
_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
[
Hg Hg0 2 0.1767 0.3785 0.4398 1.0
H H1 2 0.1308 0.6310 0.8606 1.0
H H2 2 0.1371 0.3637 0.8951 1.0
H H3 2 0.3063 0.9024 0.0175 1.0
H H4 2 0.3267 0.3651 0.0862 1.0
C C5 2 0.2061 0.6338 0.9388 1.0
C C6 2 0.2105 0.4717 0.9591 1.0
C C7 2 0.3106 0.7961 0.0320 1.0
C C8 2 0.3227 0.4722 0.0732 1.0
C C9 2 0.4238 0.7979 0.1494 1.0
C C10 2 0.4314 0.6370 0.1701 1.0
C C11 2 0.4481 0.3455 0.7071 1.0
S S12 2 0.3332 0.1314 0.6063 1.0
S S13 2 0.4165 0.5191 0.6592 1.0
S S14 2 0.4455 0.0048 0.7235 1.0
I I15 2 0.0720 0.0889 0.2213 1.0
I I16 2 0.1275 0.6928 0.4040 1.0
]
|
[0.296,0.504,0.531,0.264,0.499,0.445,0.378,0.344,0.36,0.254,0.381,0.546,0.395,0.417,0.766,0.469,0.274,0.527,0.799,0.511,1.0,0.616,0.581,0.517,0.482,0.48,0.477,0.472,0.43,0.423,0.392,0.384,0.374,0.369,0.341,0.34,0.34,0.331,0.33,0.329]
|
COD
|
2201767
|
MgO6PtSr3
|
data_[Sr18Mg6Pt6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.6432]
_cell_length_b [9.6432]
_cell_length_c [11.1112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3MgPtO6]
_chemical_formula_sum '[Sr18 Mg6 Pt6 O36]'
_cell_volume [894.8164]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0000 0.3654 0.2500 1.0
Mg Mg1 6 0.0000 0.0000 0.2500 1.0
Pt Pt2 6 0.0000 0.0000 0.0000 1.0
O O3 36 0.0221 0.1736 0.3849 1.0
]
|
[0.45,0.974,0.703,0.851,0.839,0.851,0.703,0.338,0.57,0.934,0.57,0.327,0.516,0.65,0.967,0.65,0.793,0.974,0.967,0.678,1.0,0.59,0.403,0.342,0.315,0.309,0.23,0.229,0.223,0.14,0.134,0.093,0.093,0.089,0.089,0.088,0.078,0.071,0.034,0.025]
|
COD
|
2012041
|
C2H8Br2N2Zn
|
data_[Zn8H64C16Br16N16]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [19.2700]
_cell_length_b [7.2111]
_cell_length_c [10.0250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [ZnH8C2(BrN)2]
_chemical_formula_sum '[Zn8 H64 C16 Br16 N16]'
_cell_volume [1393.0529]
_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
[
Zn Zn0 4 0.0000 0.0000 0.8039 1.0
Zn Zn1 4 0.2500 0.6703 0.5339 1.0
H H2 8 0.0533 0.1149 0.1996 1.0
H H3 8 0.0657 0.1014 0.6020 1.0
H H4 8 0.1077 0.1753 0.3074 1.0
H H5 8 0.1166 0.0454 0.7005 1.0
H H6 8 0.1315 0.6485 0.6328 1.0
H H7 8 0.1389 0.1340 0.0356 1.0
H H8 8 0.1803 0.5955 0.7366 1.0
H H9 8 0.1931 0.1915 0.1443 1.0
C C10 8 0.0945 0.1890 0.2145 1.0
C C11 8 0.1519 0.1175 0.1283 1.0
Br Br12 8 0.0467 0.7492 0.4320 1.0
Br Br13 4 0.2500 0.0001 0.8284 1.0
Br Br14 4 0.2500 0.5150 0.9662 1.0
N N15 8 0.0778 0.1127 0.6882 1.0
N N16 8 0.1692 0.5790 0.6502 1.0
]
|
[0.603,0.717,0.375,0.585,0.399,0.804,0.45,0.937,0.845,0.562,0.96,0.544,0.204,0.395,0.848,0.788,0.737,0.607,0.368,0.563,1.0,0.719,0.519,0.498,0.451,0.449,0.446,0.435,0.404,0.391,0.382,0.359,0.351,0.289,0.289,0.288,0.278,0.277,0.246,0.23]
|
COD
|
2014782
|
C2H10Cl2N2O
|
data_[H40C8N8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2367]
_cell_length_b [8.4158]
_cell_length_c [7.5111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C2N2Cl2O]
_chemical_formula_sum '[H40 C8 N8 Cl8 O4]'
_cell_volume [629.9642]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1250 0.1121 0.0902 1.0
H H1 4 0.1354 0.0063 0.3918 1.0
H H2 4 0.1486 0.6504 0.8210 1.0
H H3 4 0.1543 0.5541 0.5232 1.0
H H4 4 0.2242 0.1167 0.8355 1.0
H H5 4 0.2467 0.5947 0.9796 1.0
H H6 4 0.3209 0.0740 0.3197 1.0
H H7 4 0.3402 0.5839 0.7511 1.0
H H8 4 0.3584 0.0456 0.9586 1.0
H H9 4 0.3969 0.2360 0.5890 1.0
C C10 4 0.1955 0.0394 0.0759 1.0
C C11 4 0.2818 0.1122 0.9595 1.0
N N12 4 0.1942 0.5663 0.8766 1.0
N N13 4 0.2783 0.5047 0.7614 1.0
Cl Cl14 4 0.0376 0.6710 0.1525 1.0
Cl Cl15 4 0.4229 0.6891 0.1883 1.0
O O16 4 0.3215 0.2300 0.5183 1.0
]
|
[0.488,0.427,0.413,0.36,0.793,0.584,0.744,0.859,0.391,0.297,0.43,0.479,0.385,0.844,0.791,0.499,0.243,0.23,0.718,0.416,1.0,0.231,0.198,0.183,0.169,0.169,0.157,0.154,0.152,0.152,0.142,0.14,0.139,0.138,0.137,0.135,0.128,0.128,0.12,0.118]
|
COD
|
2107485
|
C6H6N4O4
|
data_[H24C24N16O16]
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 [13.5703]
_cell_length_b [7.8254]
_cell_length_c [7.9677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C3(NO)2]
_chemical_formula_sum '[H24 C24 N16 O16]'
_cell_volume [826.8177]
_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 0.0519 0.2137 0.1727 1.0
H H1 4 0.1561 0.5276 0.5899 1.0
H H2 4 0.3235 0.6435 0.9398 1.0
H H3 4 0.3657 0.1777 0.9018 1.0
H H4 4 0.3926 0.5067 0.8896 1.0
H H5 4 0.4528 0.5333 0.3129 1.0
C C6 4 0.1088 0.2230 0.1257 1.0
C C7 4 0.1533 0.1326 0.5877 1.0
C C8 4 0.1670 0.0888 0.0790 1.0
C C9 4 0.2423 0.1624 0.0149 1.0
C C10 4 0.3231 0.1010 0.9403 1.0
C C11 4 0.4366 0.7238 0.8407 1.0
N N12 4 0.1291 0.5413 0.1065 1.0
N N13 4 0.3360 0.5605 0.4271 1.0
N N14 4 0.3777 0.6111 0.8966 1.0
N N15 4 0.4128 0.6074 0.3525 1.0
O O16 4 0.0592 0.5706 0.1779 1.0
O O17 4 0.1778 0.6518 0.0522 1.0
O O18 4 0.2344 0.1629 0.5199 1.0
O O19 4 0.4899 0.1865 0.7191 1.0
]
|
[0.294,0.605,0.307,0.203,0.215,0.249,0.148,0.416,0.403,0.382,0.518,0.283,0.294,0.55,0.195,0.394,0.515,0.463,0.581,0.541,1.0,0.124,0.083,0.076,0.065,0.065,0.064,0.062,0.055,0.053,0.052,0.045,0.043,0.041,0.04,0.038,0.036,0.03,0.029,0.027]
|
COD
|
2208005
|
C12H20N2PdS4
|
data_[H40Pd2C24S8N4]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1094]
_cell_length_b [8.5797]
_cell_length_c [15.3390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20PdC12(S2N)2]
_chemical_formula_sum '[H40 Pd2 C24 S8 N4]'
_cell_volume [800.7164]
_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 0.0017 0.5455 0.1517 1.0
H H1 4 0.0024 0.6848 0.0854 1.0
H H2 4 0.0200 0.7229 0.7315 1.0
H H3 4 0.1907 0.1588 0.8234 1.0
H H4 4 0.2721 0.5018 0.9599 1.0
H H5 4 0.3739 0.1641 0.4485 1.0
H H6 4 0.3819 0.5832 0.8269 1.0
H H7 4 0.4112 0.0138 0.6185 1.0
H H8 4 0.4377 0.5790 0.2642 1.0
H H9 4 0.4440 0.7177 0.1975 1.0
Pd Pd10 2 0.0000 0.0000 0.0000 1.0
C C11 4 0.0822 0.1341 0.3722 1.0
C C12 4 0.1198 0.2477 0.2991 1.0
C C13 4 0.1808 0.1270 0.1586 1.0
C C14 4 0.2997 0.0779 0.4174 1.0
C C15 4 0.4465 0.0120 0.3517 1.0
C C16 4 0.4770 0.1267 0.2790 1.0
S S17 4 0.0825 0.6613 0.3862 1.0
S S18 4 0.3288 0.0201 0.0889 1.0
N N19 4 0.2596 0.1735 0.2377 1.0
]
|
[0.526,0.204,0.414,0.56,0.426,0.375,0.264,0.604,0.492,0.363,0.305,0.239,0.131,0.5,0.23,0.369,0.4,0.615,0.162,0.268,1.0,0.988,0.928,0.86,0.838,0.783,0.753,0.71,0.672,0.667,0.622,0.617,0.605,0.552,0.503,0.494,0.468,0.465,0.46,0.453]
|
COD
|
2232457
|
C10H6O4S2
|
data_[H24C40S8O16]
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 [Pccn]
_cell_length_a [7.9611]
_cell_length_b [13.6900]
_cell_length_c [9.9042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H3C5SO2]
_chemical_formula_sum '[H24 C40 S8 O16]'
_cell_volume [1079.4336]
_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 0.0045 0.5075 0.2692 1.0
H H1 8 0.1201 0.6769 0.2287 1.0
H H2 8 0.1823 0.6654 0.5455 1.0
C C3 8 0.0831 0.5256 0.2043 1.0
C C4 8 0.1416 0.1373 0.5868 1.0
C C5 8 0.1481 0.6204 0.1816 1.0
C C6 8 0.1571 0.0332 0.6137 1.0
C C7 8 0.2437 0.6134 0.5805 1.0
S S8 8 0.2230 0.1777 0.9509 1.0
O O9 8 0.0497 0.1907 0.6486 1.0
O O10 8 0.2344 0.5198 0.5349 1.0
]
|
[0.246,0.199,0.789,0.144,0.175,0.276,0.246,0.158,0.305,0.214,0.389,0.955,0.457,0.429,0.838,0.397,0.269,0.334,0.315,0.652,1.0,0.866,0.864,0.492,0.446,0.373,0.363,0.316,0.283,0.278,0.26,0.244,0.228,0.213,0.205,0.188,0.184,0.183,0.18,0.148]
|
COD
|
2008960
|
C14H18I2N2
|
data_[H36C28I4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1965]
_cell_length_b [13.0250]
_cell_length_c [10.4190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C7IN]
_chemical_formula_sum '[H36 C28 I4 N4]'
_cell_volume [816.3570]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1015 0.1104 0.9024 1.0
H H1 4 0.1226 0.1709 0.6518 1.0
H H2 4 0.1766 0.0841 0.4711 1.0
H H3 4 0.2174 0.1657 0.0346 1.0
H H4 4 0.2286 0.0056 0.3124 1.0
H H5 4 0.2892 0.2451 0.3583 1.0
H H6 4 0.2946 0.5860 0.6373 1.0
H H7 4 0.3236 0.0665 0.9905 1.0
H H8 4 0.4884 0.7109 0.5535 1.0
C C9 4 0.2420 0.1281 0.9602 1.0
C C10 4 0.2547 0.1353 0.6574 1.0
C C11 4 0.2859 0.0832 0.5498 1.0
C C12 4 0.3611 0.5304 0.8218 1.0
C C13 4 0.3706 0.1922 0.8877 1.0
C C14 4 0.4010 0.5850 0.7172 1.0
C C15 4 0.4812 0.0289 0.5579 1.0
I I16 4 0.1776 0.6540 0.2740 1.0
N N17 4 0.4115 0.1359 0.7714 1.0
]
|
[0.31,0.394,0.259,0.379,0.151,0.301,0.32,0.554,0.5,0.235,0.356,0.486,0.33,0.604,0.223,0.367,0.588,0.402,0.424,0.446,1.0,0.797,0.743,0.735,0.702,0.587,0.578,0.533,0.533,0.522,0.479,0.468,0.461,0.45,0.444,0.444,0.437,0.435,0.414,0.407]
|
COD
|
2208688
|
C20H16Cl2Co2N4O10
|
data_[Co4H32C40N8Cl4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6460]
_cell_length_b [15.2890]
_cell_length_c [6.3090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CoH8C10N2ClO5]
_chemical_formula_sum '[Co4 H32 C40 N8 Cl4 O20]'
_cell_volume [1204.3525]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0941 0.0000 1.0
H H1 8 0.0525 0.4032 0.1896 1.0
H H2 8 0.1249 0.1310 0.5226 1.0
H H3 8 0.1520 0.3903 0.5863 1.0
H H4 8 0.1850 0.2524 0.7521 1.0
C C5 8 0.0325 0.2739 0.1270 1.0
C C6 8 0.0679 0.3483 0.2588 1.0
C C7 8 0.1102 0.1862 0.4551 1.0
C C8 8 0.1266 0.3408 0.4951 1.0
C C9 8 0.1468 0.2587 0.5932 1.0
N N10 8 0.0534 0.1929 0.2237 1.0
Cl Cl11 4 0.2486 0.5000 0.0631 1.0
O O12 8 0.2005 0.0769 0.9759 1.0
O O13 4 0.0469 0.0000 0.2227 1.0
O O14 4 0.1376 0.5000 0.9083 1.0
O O15 4 0.2422 0.0000 0.6999 1.0
]
|
[0.688,0.246,0.102,0.204,0.276,0.89,0.559,0.824,0.48,0.516,0.665,0.915,0.645,0.946,0.457,0.981,0.631,0.701,0.9,0.326,1.0,0.253,0.181,0.121,0.118,0.117,0.116,0.11,0.105,0.101,0.1,0.096,0.094,0.092,0.09,0.087,0.085,0.084,0.076,0.074]
|
COD
|
2105867
|
C5H5NO
|
data_[H20C20N4O4]
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 [P4_12_12]
_cell_length_a [5.5890]
_cell_length_b [5.5890]
_cell_length_c [13.5500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [H5C5NO]
_chemical_formula_sum '[H20 C20 N4 O4]'
_cell_volume [423.2603]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0050 0.6020 0.8430 1.0
H H1 8 0.1710 0.8120 0.4018 1.0
H H2 4 0.0610 0.9390 0.7500 1.0
C C3 8 0.0392 0.8132 0.0556 1.0
C C4 8 0.1305 0.3604 0.5553 1.0
C C5 4 0.1649 0.8351 0.7500 1.0
N N6 4 0.0135 0.0135 0.0000 1.0
O O7 4 0.1786 0.1786 0.0000 1.0
]
|
[0.292,0.334,0.229,0.343,0.387,0.585,0.518,0.363,0.281,0.409,0.62,0.62,0.968,0.514,0.579,0.579,0.191,0.659,0.42,0.608,1.0,0.402,0.364,0.215,0.163,0.143,0.113,0.104,0.099,0.083,0.082,0.081,0.068,0.066,0.065,0.064,0.048,0.047,0.042,0.04]
|
COD
|
2234141
|
C4H6N8
|
data_[H12C8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9510]
_cell_length_b [6.6780]
_cell_length_c [5.0329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H3(CN2)2]
_chemical_formula_sum '[H12 C8 N16]'
_cell_volume [335.5830]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0582 0.1175 0.2559 1.0
H H1 4 0.1677 0.5000 0.5023 1.0
C C2 4 0.0608 0.0000 0.1451 1.0
C C3 4 0.1877 0.0000 0.1035 1.0
N N4 4 0.0995 0.5000 0.8081 1.0
N N5 4 0.1707 0.5000 0.0872 1.0
N N6 4 0.1878 0.5000 0.6864 1.0
N N7 4 0.1969 0.0000 0.8518 1.0
]
|
[0.358,0.177,0.749,0.333,0.436,0.501,0.612,0.349,0.512,0.358,0.657,0.893,0.629,0.653,0.794,0.907,0.547,0.625,0.694,0.937,1.0,0.313,0.19,0.146,0.131,0.08,0.073,0.073,0.061,0.047,0.045,0.045,0.045,0.044,0.044,0.036,0.035,0.033,0.031,0.026]
|
COD
|
2241211
|
C7H10O5
|
data_[H80C56O40]
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 [C222_1]
_cell_length_a [8.5509]
_cell_length_b [8.6327]
_cell_length_c [20.0570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [H10C7O5]
_chemical_formula_sum '[H80 C56 O40]'
_cell_volume [1480.5547]
_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 0.0381 0.4311 0.8840 1.0
H H1 8 0.0713 0.2817 0.4387 1.0
H H2 8 0.0741 0.0533 0.8686 1.0
H H3 8 0.0788 0.0454 0.0634 1.0
H H4 8 0.1413 0.3217 0.1662 1.0
H H5 8 0.1430 0.2678 0.8043 1.0
H H6 8 0.1648 0.0874 0.2386 1.0
H H7 8 0.1689 0.4949 0.7474 1.0
H H8 8 0.2059 0.2541 0.6335 1.0
H H9 8 0.2246 0.3474 0.9832 1.0
C C10 8 0.1181 0.0491 0.9142 1.0
C C11 8 0.1535 0.4135 0.8871 1.0
C C12 8 0.1672 0.2957 0.4108 1.0
C C13 8 0.1948 0.2957 0.9404 1.0
C C14 8 0.2196 0.3431 0.8235 1.0
C C15 8 0.2358 0.0386 0.2715 1.0
C C16 8 0.2474 0.3445 0.1490 1.0
O O17 8 0.0753 0.1827 0.9506 1.0
O O18 8 0.1422 0.2379 0.3456 1.0
O O19 8 0.1608 0.0940 0.7006 1.0
O O20 8 0.2163 0.4518 0.4118 1.0
O O21 8 0.2361 0.4482 0.0949 1.0
]
|
[0.326,0.196,0.445,0.609,0.296,0.249,0.251,0.273,0.274,0.339,0.338,0.359,0.841,0.398,0.789,0.359,0.782,0.563,0.383,0.559,1.0,0.432,0.244,0.195,0.194,0.167,0.166,0.165,0.165,0.122,0.122,0.106,0.106,0.104,0.095,0.094,0.094,0.092,0.092,0.092]
|
COD
|
2234146
|
C12H9NO2S4
|
data_[H36C48S16N4O8]
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 [C2/m]
_cell_length_a [15.6870]
_cell_length_b [10.4850]
_cell_length_c [8.2550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H9C12S4NO2]
_chemical_formula_sum '[H36 C48 S16 N4 O8]'
_cell_volume [1349.8514]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0298 0.1908 0.2821 1.0
H H1 8 0.1013 0.1919 0.8736 1.0
H H2 8 0.1210 0.0344 0.5090 0.5
H H3 8 0.1495 0.0858 0.4154 0.5
H H4 8 0.1685 0.0514 0.3527 0.5
H H5 8 0.2082 0.3069 0.2125 1.0
C C6 8 0.0033 0.1139 0.2514 1.0
C C7 8 0.0751 0.1152 0.8411 1.0
C C8 8 0.1684 0.4322 0.3802 1.0
C C9 8 0.2002 0.3910 0.2430 1.0
C C10 4 0.0438 0.0000 0.3000 1.0
C C11 4 0.0985 0.5000 0.6382 1.0
C C12 4 0.1142 0.0000 0.8848 1.0
C C13 4 0.1283 0.0000 0.4036 1.0
S S14 8 0.1266 0.3600 0.5436 1.0
S S15 4 0.0494 0.5000 0.8031 1.0
S S16 4 0.2165 0.0000 0.9919 1.0
N N17 4 0.2185 0.5000 0.1569 1.0
O O18 8 0.2319 0.1180 0.0748 1.0
]
|
[0.497,0.227,0.372,0.342,0.558,0.921,0.764,0.37,0.434,0.49,0.442,0.341,0.518,0.272,0.685,0.739,0.713,0.702,0.164,0.812,1.0,0.366,0.302,0.253,0.217,0.193,0.182,0.16,0.129,0.125,0.125,0.116,0.115,0.103,0.103,0.102,0.096,0.09,0.087,0.084]
|
COD
|
1560956
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7640]
_cell_length_b [8.9950]
_cell_length_c [13.0230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1026.5980]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2229 0.1903 0.0013 1.0
P P1 4 0.0081 0.5052 0.7048 1.0
P P2 4 0.1864 0.7463 0.4999 1.0
P P3 4 0.2553 0.5481 0.1647 1.0
P P4 4 0.2739 0.5519 0.8365 1.0
P P5 4 0.4933 0.0023 0.8253 1.0
O O6 4 0.0326 0.6865 0.9941 1.0
O O7 4 0.0848 0.1184 0.8492 1.0
O O8 4 0.0873 0.1166 0.1517 1.0
O O9 4 0.0930 0.5715 0.2074 1.0
O O10 4 0.1281 0.5971 0.7744 1.0
O O11 4 0.2101 0.5837 0.4987 1.0
O O12 4 0.2691 0.0949 0.3848 1.0
O O13 4 0.2780 0.6911 0.0992 1.0
O O14 4 0.2808 0.0911 0.6096 1.0
O O15 4 0.2952 0.6858 0.9119 1.0
O O16 4 0.3674 0.5803 0.2556 1.0
O O17 4 0.4083 0.5809 0.7628 1.0
O O18 4 0.4161 0.1160 0.1247 1.0
O O19 4 0.4211 0.1214 0.8841 1.0
]
|
[0.462,0.566,0.518,0.518,0.564,0.628,0.902,0.697,0.901,0.648,0.663,0.66,0.258,0.884,0.669,0.965,0.882,0.661,0.258,0.444,1.0,0.867,0.821,0.811,0.688,0.668,0.665,0.583,0.568,0.549,0.545,0.465,0.463,0.461,0.453,0.434,0.428,0.424,0.42,0.416]
|
COD
|
1546739
|
C6H7N3O
|
data_[H28C24N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7592]
_cell_length_b [6.7317]
_cell_length_c [25.3656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C6N3O]
_chemical_formula_sum '[H28 C24 N12 O4]'
_cell_volume [639.0437]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0435 0.0984 0.3131 1.0
H H1 4 0.0458 0.2241 0.3994 1.0
H H2 4 0.0768 0.2347 0.7689 1.0
H H3 4 0.1669 0.1540 0.9989 1.0
H H4 4 0.3007 0.6619 0.2252 1.0
H H5 4 0.3340 0.1390 0.4810 1.0
H H6 4 0.4875 0.7123 0.8372 1.0
C C7 4 0.0688 0.6566 0.6129 1.0
C C8 4 0.0787 0.7094 0.2060 1.0
C C9 4 0.1629 0.6343 0.6674 1.0
C C10 4 0.2992 0.1467 0.0970 1.0
C C11 4 0.3884 0.1957 0.5588 1.0
C C12 4 0.3947 0.1691 0.1507 1.0
N N13 4 0.1330 0.5177 0.5776 1.0
N N14 4 0.2868 0.2294 0.5078 1.0
N N15 4 0.3282 0.0310 0.1863 1.0
O O16 4 0.4472 0.5445 0.9248 1.0
]
|
[0.283,0.306,0.302,0.187,0.268,0.434,0.348,0.316,0.562,0.314,0.214,0.477,0.935,0.633,0.586,0.626,0.501,0.156,0.395,0.451,1.0,0.893,0.571,0.256,0.239,0.215,0.208,0.195,0.195,0.195,0.193,0.193,0.188,0.165,0.147,0.144,0.142,0.137,0.136,0.132]
|
COD
|
2237181
|
C14H15N3O7
|
data_[H60C56N12O28]
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 [16.0451]
_cell_length_b [4.7575]
_cell_length_c [19.7143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H15C14N3O7]
_chemical_formula_sum '[H60 C56 N12 O28]'
_cell_volume [1433.9626]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0140 0.0470 0.5144 0.5
H H1 8 0.0721 0.3916 0.1331 1.0
H H2 8 0.0765 0.2570 0.8411 1.0
H H3 8 0.1065 0.1160 0.9136 1.0
H H4 8 0.1150 0.4250 0.9119 1.0
H H5 8 0.1672 0.0830 0.2093 1.0
H H6 8 0.1927 0.5180 0.2978 1.0
H H7 8 0.2467 0.0381 0.4657 1.0
C C8 8 0.0945 0.3037 0.5242 1.0
C C9 8 0.1274 0.3602 0.1286 1.0
C C10 8 0.1527 0.4950 0.0757 1.0
C C11 8 0.1849 0.1785 0.1749 1.0
C C12 8 0.2065 0.2231 0.8818 1.0
C C13 8 0.2315 0.3625 0.8295 1.0
C C14 8 0.2362 0.4507 0.0702 1.0
N N15 8 0.1177 0.2586 0.8866 1.0
N N16 4 0.0000 0.1216 0.2500 1.0
O O17 8 0.0317 0.1946 0.5420 1.0
O O18 8 0.0536 0.2461 0.2986 1.0
O O19 8 0.1105 0.2484 0.4677 1.0
O O20 4 0.0000 0.1433 0.7500 1.0
]
|
[0.25,0.51,0.248,0.28,0.682,0.97,0.473,0.737,0.317,0.869,0.65,0.441,0.654,0.855,0.945,0.3,0.444,0.324,0.656,0.749,1.0,0.541,0.513,0.479,0.478,0.369,0.311,0.265,0.229,0.216,0.207,0.205,0.193,0.156,0.145,0.138,0.124,0.124,0.111,0.108]
|
COD
|
2226484
|
C7H6ClNO2
|
data_[H24C28N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.7434]
_cell_length_b [6.4189]
_cell_length_c [24.9413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H6C7NClO2]
_chemical_formula_sum '[H24 C28 N4 Cl4 O8]'
_cell_volume [759.3980]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0229 0.5771 0.6471 1.0
H H1 4 0.0796 0.7672 0.6853 1.0
H H2 4 0.0828 0.7437 0.1400 1.0
H H3 4 0.1596 0.9023 0.4200 1.0
H H4 4 0.1637 0.2056 0.0325 1.0
H H5 4 0.2431 0.4420 0.3129 1.0
C C6 4 0.0341 0.8765 0.1284 1.0
C C7 4 0.0663 0.1787 0.8297 1.0
C C8 4 0.0829 0.1540 0.0638 1.0
C C9 4 0.1099 0.7704 0.4078 1.0
C C10 4 0.1532 0.9602 0.0827 1.0
C C11 4 0.1598 0.4954 0.3437 1.0
C C12 4 0.2310 0.6928 0.3612 1.0
N N13 4 0.1353 0.1634 0.5535 1.0
Cl Cl14 4 0.2498 0.9525 0.2766 1.0
O O15 4 0.0239 0.0854 0.5145 1.0
O O16 4 0.0812 0.3381 0.5700 1.0
]
|
[0.429,0.569,0.447,0.447,0.454,0.311,0.348,0.614,0.614,0.319,0.629,0.408,0.408,0.237,0.471,0.569,0.569,0.327,0.559,0.327,1.0,0.955,0.786,0.772,0.753,0.643,0.643,0.594,0.592,0.586,0.576,0.569,0.568,0.488,0.474,0.448,0.446,0.363,0.362,0.36]
|
COD
|
2223852
|
C24H20Cl2CuN4O4
|
data_[Cu2H40C48N8Cl4O8]
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 [P4/n]
_cell_length_a [10.5035]
_cell_length_b [10.5035]
_cell_length_c [11.3751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [CuH20C24N4(ClO2)2]
_chemical_formula_sum '[Cu2 H40 C48 N8 Cl4 O8]'
_cell_volume [1254.9410]
_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 0.5000 0.8170 1.0
H H1 8 0.0290 0.3093 0.6240 1.0
H H2 8 0.0842 0.8096 0.0681 1.0
H H3 8 0.1072 0.2439 0.1973 1.0
H H4 8 0.1101 0.1103 0.5896 1.0
H H5 8 0.1131 0.2872 0.9570 1.0
C C6 8 0.0570 0.2162 0.2595 1.0
C C7 8 0.0632 0.2640 0.6867 1.0
C C8 8 0.0741 0.8391 0.2431 1.0
C C9 8 0.1112 0.1438 0.6653 1.0
C C10 8 0.1116 0.2510 0.8824 1.0
C C11 8 0.1291 0.8407 0.1325 1.0
N N12 8 0.0632 0.3185 0.7927 1.0
Cl Cl13 2 0.0000 0.5000 0.0383 1.0
Cl Cl14 2 0.0000 0.5000 0.4484 1.0
O O15 8 0.0965 0.2221 0.3776 1.0
]
|
[0.298,0.425,0.173,0.227,0.614,0.425,0.488,0.563,0.614,0.488,0.525,0.197,0.529,0.487,0.384,0.273,0.41,0.755,0.319,0.45,1.0,0.446,0.425,0.212,0.195,0.18,0.168,0.153,0.129,0.112,0.11,0.098,0.097,0.094,0.092,0.092,0.091,0.091,0.089,0.089]
|
COD
|
2223226
|
C17H16O4
|
data_[H64C68O16]
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 [14.5690]
_cell_length_b [4.7337]
_cell_length_c [21.4630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16C17O4]
_chemical_formula_sum '[H64 C68 O16]'
_cell_volume [1443.8628]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0027 0.4372 0.8216 1.0
H H1 8 0.0303 0.7454 0.5338 1.0
H H2 8 0.0305 0.0617 0.9049 1.0
H H3 8 0.0479 0.0215 0.7752 1.0
H H4 8 0.0931 0.4392 0.7291 1.0
H H5 8 0.1756 0.3242 0.4813 1.0
H H6 8 0.2176 0.3129 0.8470 1.0
H H7 8 0.2203 0.8691 0.2142 1.0
C C8 8 0.0326 0.0110 0.6073 1.0
C C9 8 0.0448 0.3179 0.7045 1.0
C C10 8 0.0689 0.8211 0.5703 1.0
C C11 8 0.0877 0.1279 0.6620 1.0
C C12 8 0.1630 0.7426 0.5873 1.0
C C13 8 0.1816 0.0525 0.6781 1.0
C C14 8 0.2027 0.4671 0.0493 1.0
C C15 8 0.2191 0.1388 0.1412 1.0
C C16 4 0.0000 0.1425 0.7500 1.0
O O17 8 0.1473 0.4378 0.4990 1.0
O O18 8 0.2133 0.0453 0.4331 1.0
]
|
[0.45,0.348,0.789,0.762,0.377,0.41,0.325,0.883,0.855,0.774,0.245,0.094,0.998,0.296,0.633,0.727,0.759,0.645,0.961,0.221,1.0,0.672,0.331,0.265,0.206,0.204,0.194,0.142,0.127,0.115,0.11,0.096,0.095,0.093,0.092,0.089,0.087,0.087,0.082,0.072]
|
COD
|
2239991
|
C5H6N4O
|
data_[H24C20N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4066]
_cell_length_b [8.0165]
_cell_length_c [10.2200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5N4O]
_chemical_formula_sum '[H24 C20 N16 O4]'
_cell_volume [593.7978]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0290 0.0710 0.7470 1.0
H H1 4 0.1310 0.5870 0.0570 1.0
H H2 4 0.2160 0.7190 0.1620 1.0
H H3 4 0.2257 0.1756 0.3809 1.0
H H4 4 0.4199 0.1200 0.5867 1.0
H H5 4 0.4893 0.1612 0.2389 1.0
C C6 4 0.1709 0.7095 0.4732 1.0
C C7 4 0.2408 0.5362 0.5043 1.0
C C8 4 0.2575 0.2368 0.9440 1.0
C C9 4 0.3717 0.2287 0.5652 1.0
C C10 4 0.4125 0.1406 0.1538 1.0
N N11 4 0.0936 0.7423 0.3503 1.0
N N12 4 0.1894 0.0836 0.9117 1.0
N N13 4 0.1993 0.6788 0.0758 1.0
N N14 4 0.3485 0.5148 0.6252 1.0
O O15 4 0.0384 0.5872 0.8414 1.0
]
|
[0.303,0.3,0.327,0.297,0.197,0.595,0.374,0.569,0.399,0.289,0.273,0.624,0.557,0.638,0.157,0.619,0.513,0.82,0.418,0.466,1.0,0.256,0.229,0.175,0.168,0.114,0.114,0.105,0.103,0.099,0.096,0.085,0.081,0.078,0.078,0.076,0.07,0.063,0.062,0.06]
|
COD
|
4300181
|
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 [Pnma]
_cell_length_a [14.9510]
_cell_length_b [3.6050]
_cell_length_c [6.5015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaC2N3]
_chemical_formula_sum '[Na4 C8 N12]'
_cell_volume [350.4202]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0867 0.2500 0.6480 1.0
C C1 4 0.0883 0.2500 0.1340 1.0
C C2 4 0.2323 0.2500 0.0540 1.0
N N3 4 0.0286 0.2500 0.2680 1.0
N N4 4 0.1493 0.2500 0.0070 1.0
N N5 4 0.1924 0.7500 0.5570 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
|
2014619
|
B4Gd2O9
|
data_[Gd4B8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1973]
_cell_length_b [6.4757]
_cell_length_c [7.5249]
_cell_angle_alpha [102.3860]
_cell_angle_beta [96.9830]
_cell_angle_gamma [102.5440]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Gd2B4O9]
_chemical_formula_sum '[Gd4 B8 O18]'
_cell_volume [283.4046]
_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
[
Gd Gd0 2 0.1123 0.3222 0.6410 1.0
Gd Gd1 2 0.4536 0.9083 0.7158 1.0
B B2 2 0.0056 0.8510 0.8130 1.0
B B3 2 0.2683 0.6647 0.0194 1.0
B B4 2 0.3376 0.3213 0.0738 1.0
B B5 2 0.3739 0.6418 0.3479 1.0
O O6 2 0.0648 0.9515 0.6771 1.0
O O7 2 0.1388 0.7172 0.8599 1.0
O O8 2 0.1860 0.1340 0.1168 1.0
O O9 2 0.2215 0.5935 0.4751 1.0
O O10 2 0.2275 0.4305 0.9612 1.0
O O11 2 0.2379 0.7361 0.2098 1.0
O O12 2 0.4229 0.1848 0.5584 1.0
O O13 2 0.4585 0.4625 0.2508 1.0
O O14 2 0.4935 0.2126 0.9816 1.0
]
|
[0.541,0.556,0.523,0.332,0.319,0.577,0.397,0.526,0.586,0.576,0.632,0.547,0.553,0.331,0.614,0.552,0.561,0.495,0.473,0.61,1.0,0.894,0.824,0.809,0.806,0.749,0.747,0.711,0.71,0.682,0.675,0.67,0.665,0.663,0.655,0.65,0.614,0.612,0.609,0.59]
|
COD
|
2312436
|
B6K3O18Sr3Y3
|
data_[K3Sr3Y3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3798]
_cell_length_b [5.3798]
_cell_length_c [17.6988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KSrY(BO3)2]
_chemical_formula_sum '[K3 Sr3 Y3 B6 O18]'
_cell_volume [443.6155]
_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 6 0.0000 0.0000 0.2873 0.5
Sr Sr1 6 0.0000 0.0000 0.2873 0.5
Y Y2 3 -0.0000 -0.0000 0.5000 1.0
B B3 6 0.0000 0.0000 0.0877 1.0
O O4 18 0.0388 0.5194 0.7531 1.0
]
|
[0.87,0.736,0.58,0.686,0.812,0.867,0.433,0.408,0.93,0.352,0.512,0.758,0.853,0.755,-100,-100,-100,-100,-100,-100,1.0,0.696,0.633,0.336,0.241,0.165,0.151,0.149,0.009,0.005,0.004,0.004,0.002,0.001,-100,-100,-100,-100,-100,-100]
|
COD
|
2016100
|
O13Te6Zn
|
data_[Zn6Te36O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1283]
_cell_length_b [10.1283]
_cell_length_c [18.9480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnTe6O13]
_chemical_formula_sum '[Zn6 Te36 O78]'
_cell_volume [1683.3217]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 6 0.0000 0.0000 0.2575 1.0
Te Te1 18 0.0618 0.8284 0.4094 1.0
Te Te2 18 0.0814 0.8438 0.9047 1.0
O O3 18 0.0006 0.2515 0.9489 1.0
O O4 18 0.0510 0.8562 0.3132 1.0
O O5 18 0.0544 0.8704 0.5690 1.0
O O6 18 0.0883 0.2038 0.8074 1.0
O O7 6 0.0000 0.0000 0.0868 1.0
]
|
[0.789,0.284,0.689,0.711,0.996,0.584,0.917,0.672,0.6,0.905,0.812,0.748,0.925,0.795,0.375,0.47,0.76,0.801,0.76,0.732,1.0,0.877,0.628,0.555,0.441,0.342,0.166,0.137,0.115,0.109,0.109,0.108,0.102,0.094,0.074,0.074,0.056,0.051,0.049,0.047]
|
COD
|
2104451
|
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 [4.1274]
_cell_length_b [14.5145]
_cell_length_c [5.8203]
_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 [348.6801]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0342 1.0
Mg Mg1 4 0.0000 0.4145 -0.0000 1.0
F F2 4 0.0000 0.0789 0.4908 1.0
F F3 4 0.0000 0.3045 0.8045 1.0
F F4 4 0.0000 0.3347 0.2650 1.0
F F5 4 0.0000 0.4755 0.6892 1.0
]
|
[0.899,0.967,0.95,0.955,0.897,0.575,0.784,0.874,0.955,0.858,0.673,0.996,0.605,0.673,0.863,0.879,0.814,0.808,0.899,0.78,1.0,0.874,0.853,0.771,0.768,0.766,0.762,0.759,0.759,0.732,0.725,0.716,0.715,0.707,0.688,0.626,0.611,0.597,0.59,0.57]
|
COD
|
2215187
|
C10H10N4NiO6
|
data_[Ni1H10C10N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5576]
_cell_length_b [7.3252]
_cell_length_c [9.3021]
_cell_angle_alpha [75.0650]
_cell_angle_beta [84.2980]
_cell_angle_gamma [71.5030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH10C10(N2O3)2]
_chemical_formula_sum '[Ni1 H10 C10 N4 O6]'
_cell_volume [346.9344]
_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
[
Ni Ni0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0228 0.2770 0.6919 1.0
H H2 2 0.1797 0.5093 0.8789 1.0
H H3 2 0.2120 0.0870 0.3470 1.0
H H4 2 0.2606 0.4360 0.4396 1.0
H H5 2 0.3690 0.9490 0.4550 1.0
C C6 2 0.1407 0.6750 0.2711 1.0
C C7 2 0.3114 0.5051 0.3493 1.0
C C8 2 0.3444 0.4682 0.8416 1.0
C C9 2 0.4654 0.1781 0.0641 1.0
C C10 2 0.4715 0.6995 0.0848 1.0
N N11 2 0.2190 0.7698 0.1385 1.0
N N12 2 0.4262 0.5699 0.7071 1.0
O O13 2 0.2286 0.2137 0.1166 1.0
O O14 2 0.2352 0.0433 0.4397 1.0
O O15 2 0.3298 0.9590 0.8744 1.0
]
|
[0.323,0.289,0.49,0.233,0.109,0.292,0.396,0.547,0.669,0.471,0.388,0.431,0.604,0.199,0.504,0.564,0.386,0.422,0.453,0.444,1.0,0.364,0.311,0.308,0.303,0.234,0.224,0.195,0.183,0.181,0.167,0.165,0.165,0.159,0.155,0.15,0.148,0.146,0.145,0.143]
|
COD
|
2220699
|
C7H14ClNO2
|
data_[H28C14N2Cl2O4]
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/m]
_cell_length_a [7.3820]
_cell_length_b [6.3570]
_cell_length_c [9.3740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H14C7NClO2]
_chemical_formula_sum '[H28 C14 N2 Cl2 O4]'
_cell_volume [437.2918]
_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 0.0180 0.0710 0.6850 1.0
H H1 4 0.0900 0.0480 0.1070 1.0
H H2 4 0.1400 0.0510 0.4090 1.0
H H3 4 0.2510 0.5660 0.1923 1.0
H H4 4 0.4940 0.6380 0.7000 1.0
H H5 2 0.1450 0.7500 0.7680 1.0
H H6 2 0.1480 0.7500 0.6030 1.0
H H7 2 0.3240 0.2500 0.8540 1.0
H H8 2 0.3980 0.2500 0.3930 1.0
C C9 4 0.0597 0.0550 0.3193 1.0
C C10 4 0.1715 0.0516 0.1929 1.0
C C11 2 0.0557 0.7500 0.6799 1.0
C C12 2 0.2863 0.2500 0.1837 1.0
C C13 2 0.3819 0.2500 0.0475 1.0
N N14 2 0.4370 0.2500 0.3054 1.0
Cl Cl15 2 0.4134 0.2500 0.6438 1.0
O O16 2 0.2629 0.2500 0.9315 1.0
O O17 2 0.4554 0.7500 0.9524 1.0
]
|
[0.312,0.451,0.269,0.33,0.205,0.319,0.356,0.263,0.552,0.569,0.52,0.473,0.34,0.444,0.451,0.306,0.483,0.636,0.211,0.458,1.0,0.956,0.754,0.746,0.68,0.68,0.625,0.447,0.443,0.416,0.407,0.379,0.358,0.337,0.331,0.31,0.307,0.303,0.288,0.279]
|
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