data_[Bi1S1I1]
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 [Pm]
_cell_length_a [4.1270]
_cell_length_b [15.0000]
_cell_length_c [8.2334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BiSI]
_chemical_formula_sum '[Bi1 S1 I1]'
_cell_volume [501.2659]
_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
[
  Bi  Bi0  1  0.7962  0.5000  0.9570  1
  S  S1  1  0.2857  0.5000  0.7485  1
  I  I2  1  0.4932  0.5000  0.2629  1
]