data_[Bi5S6]
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 [P31m]
_cell_length_a [7.3323]
_cell_length_b [7.3323]
_cell_length_c [19.3515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Bi5S6]
_chemical_formula_sum '[Bi5 S6]'
_cell_volume [900.9886]
_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  3  0.0000  0.3316  0.5375  1
  Bi  Bi1  2  0.3333  0.6667  0.3791  1
  S  S2  3  0.0000  0.6607  0.4404  1
  S  S3  2  0.3333  0.6667  0.6021  1
  S  S4  1  0.0000  0.0000  0.6040  1
]