data_[Ba4Li4Sm4S12]
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
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5352]
_cell_length_b [4.1525]
_cell_length_c [13.5762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaLiSmS3]
_chemical_formula_sum '[Ba4 Li4 Sm4 S12]'
_cell_volume [593.9217]
_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  0.2391  0.7500  0.0039  1
  Li  Li1  4  0.2408  0.2500  0.7774  1
  Sm  Sm2  4  0.0088  0.2500  0.2537  1
  S  S3  4  0.0553  0.2500  0.8797  1
  S  S4  4  0.0770  0.7500  0.3827  1
  S  S5  4  0.2427  0.7500  0.6810  1
]