data_[Ba4Cu8S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3010]
_cell_length_b [4.0568]
_cell_length_c [10.4318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(CuS)2]
_chemical_formula_sum '[Ba4 Cu8 S8]'
_cell_volume [393.6169]
_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  0.2403  0.2500  0.1757  1.0
  Cu  Cu1  4  0.0571  0.2500  0.8855  1.0
  Cu  Cu2  4  0.0834  0.2500  0.4563  1.0
  S  S3  4  0.0193  0.7500  0.3331  1.0
  S  S4  4  0.1565  0.7500  0.9587  1.0
]