data_[Ba4Sm16S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0697]
_cell_length_b [13.3465]
_cell_length_c [20.8135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba(Sm2S3)2]
_chemical_formula_sum '[Ba4 Sm16 S24]'
_cell_volume [1130.5193]
_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  0.3420  0.7500  1
  Sm  Sm1  8  0.0000  0.1369  0.0403  1
  Sm  Sm2  8  0.0000  0.4041  0.1277  1
  S  S3  8  0.0000  0.0397  0.1580  1
  S  S4  8  0.0000  0.2313  0.5855  1
  S  S5  4  0.0000  0.3325  0.2500  1
  S  S6  4  0.0000  0.5000  0.0000  1
]