data_[Ba8In4Sb4S20]
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
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1853]
_cell_length_b [18.5470]
_cell_length_c [12.9076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2InSbS5]
_chemical_formula_sum '[Ba8 In4 Sb4 S20]'
_cell_volume [1001.9622]
_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  0.1129  0.6859  1
  Ba  Ba1  4  0.0000  0.1305  0.3073  1
  In  In2  4  0.0000  0.4408  0.4468  1
  Sb  Sb3  4  0.0000  0.2180  0.0216  1
  S  S4  4  0.0000  0.0437  0.0540  1
  S  S5  4  0.0000  0.2830  0.6592  1
  S  S6  4  0.0000  0.3135  0.3702  1
  S  S7  4  0.0000  0.3517  0.9996  1
  S  S8  4  0.0000  0.4966  0.7794  1
]