data_[Ba4Cd4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cd  1.6900  1.5500  1.0900
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4626]
_cell_length_b [4.2259]
_cell_length_c [14.2638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCdS2]
_chemical_formula_sum '[Ba4 Cd4 S8]'
_cell_volume [449.8319]
_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  0.1547  0.7500  0.6404  1.0
  Cd  Cd1  4  0.1733  0.2500  0.8813  1.0
  S  S2  4  0.0771  0.7500  0.2378  1.0
  S  S3  4  0.2361  0.2500  0.4699  1.0
]