data_[Bi6S2]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3004]
_cell_length_b [8.9449]
_cell_length_c [18.7885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [106.9686]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi3S]
_chemical_formula_sum '[Bi6 S2]'
_cell_volume [1012.7565]
_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
[
  Bi  Bi0  1  0.1503  0.2175  0.4693  1
  Bi  Bi1  1  0.3438  0.5754  0.5444  1
  Bi  Bi2  1  0.5078  0.4862  0.3988  1
  Bi  Bi3  1  0.5744  0.0057  0.4443  1
  Bi  Bi4  1  0.7389  0.3303  0.5115  1
  Bi  Bi5  1  0.9008  0.7975  0.4824  1
  S  S6  1  0.3053  0.8804  0.5489  1
  S  S7  1  0.7399  0.6712  0.6004  1
]