data_[Ba8In4Sn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3919]
_cell_length_b [18.3102]
_cell_length_c [12.4183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2InSnS5]
_chemical_formula_sum '[Ba8 In4 Sn4 S20]'
_cell_volume [998.6467]
_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  0.0000  0.1182  0.6832  1.0
  Ba  Ba1  4  0.0000  0.1263  0.3067  1.0
  In  In2  4  0.0000  0.2213  0.0237  1.0
  Sn  Sn3  4  0.0000  0.4374  0.4548  1.0
  S  S4  4  0.0000  0.0477  0.0490  1.0
  S  S5  4  0.0000  0.2916  0.6540  1.0
  S  S6  4  0.0000  0.3104  0.3761  1.0
  S  S7  4  0.0000  0.3568  0.9982  1.0
  S  S8  4  0.0000  0.4976  0.2782  1.0
]