data_4cnpyBiI3_v2
_audit_creation_date              2023-01-31
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P21/N'
_symmetry_Int_Tables_number       14
_symmetry_cell_setting            monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x+1/2,y+1/2,-z+1/2
  -x,-y,-z
  x+1/2,-y+1/2,z+1/2
_cell_length_a                    14.9874
_cell_length_b                    11.4555
_cell_length_c                    20.4765
_cell_angle_alpha                 90.0000
_cell_angle_beta                  107.6480
_cell_angle_gamma                 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Bi1    Bi    0.46392   0.40849   0.59604   0.00000  Uani   1.00
Bi2    Bi    0.72970   0.28581   0.53460   0.00000  Uani   1.00
I3     I     0.64972   0.53956   0.56984   0.00000  Uani   1.00
I4     I     0.53456   0.17873   0.54442   0.00000  Uani   1.00
I5     I     0.60461   0.34965   0.37790   0.00000  Uani   1.00
I2     I     0.57658   0.37967   0.74022   0.00000  Uani   1.00
I6     I     0.76352   0.05786   0.47577   0.00000  Uani   1.00
I1     I     0.30312   0.28574   0.61639   0.00000  Uani   1.00
I8     I     0.81940   0.20881   0.67861   0.00000  Uani   1.00
I7     I     0.89969   0.41313   0.52389   0.00000  Uani   1.00
N1A    N     0.38999   0.05937   0.32491   0.00000  Uani   1.00
C6A    C     0.34608   0.01107   0.26316   0.00000  Uani   1.00
H6A    H     0.27001   0.01766   0.24549   0.08000  Uiso   1.00
C4A    C     0.49489  -0.04592   0.25194   0.00000  Uani   1.00
C3A    C     0.53884   0.00522   0.31562   0.00000  Uani   1.00
H3A    H     0.61451   0.00476   0.33822   0.08700  Uiso   1.00
C2A    C     0.48429   0.05685   0.35116   0.00000  Uani   1.00
H2A    H     0.51411   0.09748   0.40106   0.07600  Uiso   1.00
C5A    C     0.39700  -0.04246   0.22561   0.00000  Uani   1.00
H5A    H     0.35988  -0.07970   0.17598   0.08600  Uiso   1.00
C8A    C     0.54984  -0.10281   0.21539   0.00000  Uani   1.00
N2A    N     0.59542  -0.15099   0.18681   0.00000  Uani   1.00
N2B    N     0.83651  -0.35335   0.25388   0.00000  Uani   1.00
O1     O     1.03414   0.21809   0.45752   0.00000  Uani   1.00
H1     H     1.00322   0.28747   0.46917   0.19300  Uiso   1.00
C8B    C     0.85616  -0.26162   0.27838   0.00000  Uani   1.00
C6B    C     0.87155   0.05648   0.31444   0.00000  Uani   1.00
H6B    H     0.84306   0.14122   0.29497   0.11300  Uiso   1.00
N1B    N     0.94080   0.05575   0.37421   0.00000  Uani   1.00
H1B    H     0.96661   0.13450   0.40142   0.11800  Uiso   1.00
C2B    C     0.98274  -0.04271   0.40400   0.00000  Uani   1.00
H2B    H     1.03942  -0.03315   0.45178   0.17100  Uiso   1.00
C3B    C     0.95565  -0.14947   0.37321   0.00000  Uani   1.00
H3B    H     0.99026  -0.22920   0.39704   0.15600  Uiso   1.00
C4B    C     0.88344  -0.15160   0.31084   0.00000  Uani   1.00
C5B    C     0.84021  -0.04771   0.28106   0.00000  Uani   1.00
H5B    H     0.78368  -0.04756   0.23298   0.09200  Uiso   1.00
C1     C     1.11476   0.25129   0.43765   0.00000  Uani   1.00
H1A    H     1.09429   0.30611   0.39154   0.18400  Uiso   1.00
H1C    H     1.14664   0.17040   0.42662   0.18400  Uiso   1.00
H1D    H     1.16608   0.29742   0.47936   0.18400  Uiso   1.00
C7A    C     0.33340   0.11368   0.36404   0.00000  Uani   1.00
H7AA   H     0.28974   0.18202   0.33243   0.12400  Uiso   1.00
H7AB   H     0.38009   0.15125   0.41114   0.12400  Uiso   1.00
H7AC   H     0.28882   0.04656   0.37651   0.12400  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
Bi1    I4      3.138   .     S
Bi1    I2      2.942   .     S
Bi1    I1      2.927   .     S
Bi1    I5      3.057   3_666 S
Bi1    I3      3.347   .     S
Bi1    I3      3.359   3_666 S
Bi2    I6      2.983   .     S
Bi2    I8      2.979   .     S
Bi2    I7      3.001   .     S
Bi2    I3      3.306   .     S
Bi2    I4      3.233   .     S
Bi2    I5      3.271   .     S
I3     Bi1     3.359   3_666 S
I5     Bi1     3.057   3_666 S
N1A    C6A     1.354   .     S
N1A    C2A     1.351   .     D
N1A    C7A     1.470   .     S
C6A    H6A     1.089   .     S
C6A    C5A     1.381   .     D
C4A    C3A     1.399   .     D
C4A    C5A     1.402   .     S
C4A    C8A     1.427   .     S
C3A    H3A     1.087   .     S
C3A    C2A     1.382   .     S
C2A    H2A     1.088   .     S
C5A    H5A     1.087   .     S
C8A    N2A     1.164   .     T
N2B    C8B     1.163   .     T
O1     H1      0.985   .     S
O1     C1      1.438   .     S
C8B    C4B     1.426   .     S
C6B    H6B     1.086   .     S
C6B    N1B     1.344   .     D
C6B    C5B     1.385   .     S
N1B    H1B     1.069   .     S
N1B    C2B     1.344   .     S
C2B    H2B     1.089   .     S
C2B    C3B     1.379   .     D
C3B    H3B     1.090   .     S
C3B    C4B     1.402   .     S
C4B    C5B     1.403   .     D
C5B    H5B     1.087   .     S
C1     H1A     1.097   .     S
C1     H1C     1.097   .     S
C1     H1D     1.096   .     S
C7A    H7AA    1.097   .     S
C7A    H7AB    1.094   .     S
C7A    H7AC    1.098   .     S
