data_[Bi4S14Cl16]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4390]
_cell_length_b [12.4714]
_cell_length_c [15.3378]
_cell_angle_alpha [107.9379]
_cell_angle_beta [95.0948]
_cell_angle_gamma [96.7095]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Bi2S7Cl8]
_chemical_formula_sum '[Bi4 S14 Cl16]'
_cell_volume [974.4312]
_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  2  0.0802  0.3995  0.6150  1
  Bi  Bi1  2  0.1807  0.7633  0.7117  1
  S  S2  2  0.0042  0.8100  0.9892  1
  S  S3  2  0.1560  0.8672  0.1197  1
  S  S4  2  0.2352  0.6104  0.1070  1
  S  S5  2  0.2698  0.0023  0.4445  1
  S  S6  2  0.4410  0.7769  0.1427  1
  S  S7  2  0.4632  0.8768  0.4615  1
  S  S8  2  0.4869  0.5083  0.0732  1
  Cl  Cl9  2  0.0095  0.7747  0.3232  1
  Cl  Cl10  2  0.0950  0.5690  0.7769  1
  Cl  Cl11  2  0.1571  0.2307  0.4547  1
  Cl  Cl12  2  0.2130  0.9009  0.9148  1
  Cl  Cl13  2  0.2764  0.5969  0.5602  1
  Cl  Cl14  2  0.2903  0.9698  0.7116  1
  Cl  Cl15  2  0.3554  0.2281  0.2280  1
  Cl  Cl16  2  0.4608  0.5955  0.3319  1
]