data_[Ba12Sn4S20]
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 [I4/mcm]
_cell_length_a [8.5666]
_cell_length_b [8.5666]
_cell_length_c [14.5459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba3SnS5]
_chemical_formula_sum '[Ba12 Sn4 S20]'
_cell_volume [1067.4762]
_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  8  0.1639  0.3361  0.5000  1.0
  Ba  Ba1  4  0.0000  0.0000  0.2500  1.0
  Sn  Sn2  4  0.0000  0.5000  0.2500  1.0
  S  S3  16  0.1522  0.3478  0.8534  1.0
  S  S4  4  0.0000  0.0000  0.0000  1.0
]