data_[Ba8Ti4In4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0638]
_cell_length_b [17.9762]
_cell_length_c [12.7703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TiInS5]
_chemical_formula_sum '[Ba8 Ti4 In4 S20]'
_cell_volume [932.8877]
_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  0.1203  0.6894  1.0
  Ba  Ba1  4  0.0000  0.1380  0.3033  1.0
  Ti  Ti2  4  0.0000  0.2177  0.0204  1.0
  In  In3  4  0.0000  0.4429  0.4476  1.0
  S  S4  4  0.0000  0.0579  0.0590  1.0
  S  S5  4  0.0000  0.2905  0.6388  1.0
  S  S6  4  0.0000  0.3082  0.3850  1.0
  S  S7  4  0.0000  0.3466  0.0022  1.0
  S  S8  4  0.0000  0.4967  0.7782  1.0
]