data_[Ba4Sm8S16]
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 [4.1200]
_cell_length_b [13.5003]
_cell_length_c [13.8999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba(SmS2)2]
_chemical_formula_sum '[Ba4 Sm8 S16]'
_cell_volume [773.1287]
_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  0.3889  0.2500  1.0
  Sm  Sm1  8  0.0000  0.1342  0.0679  1.0
  S  S2  8  0.0000  0.2336  0.6115  1.0
  S  S3  4  0.0000  0.0584  0.2500  1.0
  S  S4  4  0.0000  0.5000  0.0000  1.0
]