data_[Ba4Li4Sc4S12]
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
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9822]
_cell_length_b [13.4127]
_cell_length_c [9.8473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaLiScS3]
_chemical_formula_sum '[Ba4 Li4 Sc4 S12]'
_cell_volume [525.9622]
_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  0.2547  0.2500  1
  Li  Li1  4  0.0000  0.4719  0.7500  1
  Sc  Sc2  4  0.0000  0.0000  0.0000  1
  S  S3  8  0.0000  0.3743  0.5522  1
  S  S4  4  0.0000  0.0630  0.7500  1
]