data_[Ba12Li4S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.5882]
_cell_length_b [4.3779]
_cell_length_c [15.0570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3LiS3]
_chemical_formula_sum '[Ba12 Li4 S12]'
_cell_volume [829.7984]
_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  0.0687  0.2500  0.6105  1
  Ba  Ba1  4  0.1450  0.7500  0.9977  1
  Ba  Ba2  4  0.2190  0.7500  0.2855  1
  Li  Li3  4  0.0430  0.2500  0.1706  1
  S  S4  4  0.0391  0.2500  0.8493  1
  S  S5  4  0.1141  0.2500  0.4057  1
  S  S6  4  0.2357  0.2500  0.1337  1
]