data_[Ba8Sn2S10]
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]
_cell_length_a [10.0381]
_cell_length_b [10.0381]
_cell_length_c [6.4244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Ba4SnS5]
_chemical_formula_sum '[Ba8 Sn2 S10]'
_cell_volume [647.3509]
_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
[
  Ba  Ba0  8  0.1012  0.2987  0.5055  1.0
  Sn  Sn1  2  0.0000  0.0000  0.0285  1.0
  S  S2  8  0.0970  0.2940  0.0071  1.0
  S  S3  2  0.0000  0.0000  0.4313  1.0
]