data_[Bi114S162I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [27.2977]
_cell_length_b [27.2977]
_cell_length_c [12.1680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Bi19(S9I)3]
_chemical_formula_sum '[Bi114 S162 I18]'
_cell_volume [7852.3907]
_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
[
  Bi  Bi0  9  0.0321  0.5766  0.0824  1
  Bi  Bi1  9  0.0326  0.5761  0.7499  1
  Bi  Bi2  9  0.0330  0.5768  0.4199  1
  Bi  Bi3  9  0.0577  0.1743  0.9151  1
  Bi  Bi4  9  0.0629  0.1786  0.2555  1
  Bi  Bi5  9  0.0639  0.1787  0.5803  1
  Bi  Bi6  9  0.1221  0.3653  0.5849  1
  Bi  Bi7  9  0.1225  0.3653  0.9192  1
  Bi  Bi8  9  0.1232  0.3664  0.2484  1
  Bi  Bi9  9  0.1745  0.1167  0.4151  1
  Bi  Bi10  9  0.1783  0.1159  0.7557  1
  Bi  Bi11  9  0.1796  0.1153  0.0796  1
  Bi  Bi12  3  0.0000  0.0000  0.1558  1
  Bi  Bi13  3  0.0000  0.0000  0.6515  1
  S  S14  9  0.0443  0.8234  0.5842  1
  S  S15  9  0.0443  0.8241  0.2509  1
  S  S16  9  0.0445  0.8262  0.9151  1
  S  S17  9  0.0468  0.9336  0.7472  1
  S  S18  9  0.0483  0.9314  0.0845  1
  S  S19  9  0.0487  0.9332  0.4182  1
  S  S20  9  0.0524  0.4921  0.4188  1
  S  S21  9  0.0527  0.4925  0.0826  1
  S  S22  9  0.0536  0.4924  0.7491  1
  S  S23  9  0.1142  0.0475  0.2478  1
  S  S24  9  0.1157  0.0489  0.9187  1
  S  S25  9  0.1172  0.0484  0.5852  1
  S  S26  9  0.1567  0.4459  0.7511  1
  S  S27  9  0.1575  0.4459  0.4174  1
  S  S28  9  0.1581  0.7727  0.2480  1
  S  S29  9  0.1589  0.7726  0.9191  1
  S  S30  9  0.1592  0.7731  0.5841  1
  S  S31  9  0.1593  0.4480  0.0829  1
  I  I32  9  0.0000  0.3332  0.0859  1
  I  I33  9  0.0002  0.6667  0.9178  1
]