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 [C2/m]
_cell_length_a [17.4010]
_cell_length_b [4.1362]
_cell_length_c [8.6242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaLiSmS3]
_chemical_formula_sum '[Ba4 Li4 Sm4 S12]'
_cell_volume [601.5939]
_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  0.1349  0.0000  0.0649  1
  Li  Li1  4  0.0010  0.5000  0.6981  1
  Sm  Sm2  4  0.1648  0.0000  0.5852  1
  S  S3  4  0.1673  0.5000  0.3629  1
  S  S4  4  0.1709  0.5000  0.8036  1
  S  S5  2  0.0000  0.0000  0.5000  1
  S  S6  2  0.0000  0.5000  0.0000  1
]