data_[Ba4Li4Ga4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.7097]
_cell_length_b [12.1998]
_cell_length_c [6.6646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaLiGaS3]
_chemical_formula_sum '[Ba4 Li4 Ga4 S12]'
_cell_volume [545.5389]
_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  0.2664  0.7500  1
  Li  Li1  4  0.0000  0.4330  0.2500  1
  Ga  Ga2  4  0.0000  0.0510  0.2500  1
  S  S3  8  0.2431  0.0000  0.0000  1
  S  S4  4  0.0000  0.2388  0.2500  1
]