data_[Ba8Ti4Ga4S20]
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
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9692]
_cell_length_b [18.0408]
_cell_length_c [12.6542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TiGaS5]
_chemical_formula_sum '[Ba8 Ti4 Ga4 S20]'
_cell_volume [906.1276]
_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  0.1238  0.6906  1
  Ba  Ba1  4  0.0000  0.1329  0.3097  1
  Ti  Ti2  4  0.0000  0.2127  0.0237  1
  Ga  Ga3  4  0.0000  0.4344  0.4385  1
  S  S4  4  0.0000  0.0597  0.0404  1
  S  S5  4  0.0000  0.2950  0.6450  1
  S  S6  4  0.0000  0.3100  0.3862  1
  S  S7  4  0.0000  0.3421  0.0040  1
  S  S8  4  0.0000  0.4977  0.2858  1
]