data_[Ba4Sn4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1891]
_cell_length_b [12.5182]
_cell_length_c [6.3558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaSnS2]
_chemical_formula_sum '[Ba4 Sn4 S8]'
_cell_volume [490.7570]
_cell_formula_units_Z [4]
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
[
  Ba  Ba0  4  0.0461  0.1233  0.7578  1.0
  Sn  Sn1  4  0.4757  0.6324  0.2195  1.0
  S  S2  4  0.1056  0.1231  0.2616  1.0
  S  S3  4  0.4476  0.6630  0.6273  1.0
]