data_[Ba4Li4Al4S12]
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
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.6803]
_cell_length_b [12.1099]
_cell_length_c [6.5831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaLiAlS3]
_chemical_formula_sum '[Ba4 Li4 Al4 S12]'
_cell_volume [532.5520]
_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  0.2680  0.7500  1.0
  Li  Li1  4  0.0000  0.4327  0.2500  1.0
  Al  Al2  4  0.0000  0.0496  0.2500  1.0
  S  S3  8  0.2389  0.0000  0.0000  1.0
  S  S4  4  0.0000  0.2371  0.2500  1.0
]