data_[Ba12In4S16Cl4]
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
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.4772]
_cell_length_b [8.4772]
_cell_length_c [14.5788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba3InS4Cl]
_chemical_formula_sum '[Ba12 In4 S16 Cl4]'
_cell_volume [1047.6699]
_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  0.1551  0.3449  0.5000  1.0
  Ba  Ba1  4  0.0000  0.0000  0.2500  1.0
  In  In2  4  0.0000  0.5000  0.2500  1.0
  S  S3  16  0.1572  0.3428  0.8579  1.0
  Cl  Cl4  4  0.0000  0.0000  0.0000  1.0
]