data_[Ba8Cu4Bi4S20]
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
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1759]
_cell_length_b [18.1718]
_cell_length_c [12.9573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2CuBiS5]
_chemical_formula_sum '[Ba8 Cu4 Bi4 S20]'
_cell_volume [983.2484]
_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  0.1192  0.7049  1.0
  Ba  Ba1  4  0.0000  0.1261  0.3417  1.0
  Cu  Cu2  4  0.0000  0.4422  0.4126  1.0
  Bi  Bi3  4  0.0000  0.2034  0.0371  1.0
  S  S4  4  0.0000  0.0370  0.9730  1.0
  S  S5  4  0.0000  0.2955  0.6827  1.0
  S  S6  4  0.0000  0.3136  0.3842  1.0
  S  S7  4  0.0000  0.3472  0.0244  1.0
  S  S8  4  0.0000  0.4928  0.7634  1.0
]