data_[Ba8Cu4Te4S20]
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
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0940]
_cell_length_b [18.5251]
_cell_length_c [12.4189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2CuTeS5]
_chemical_formula_sum '[Ba8 Cu4 Te4 S20]'
_cell_volume [941.8755]
_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  0.1146  0.7002  1.0
  Ba  Ba1  4  0.0000  0.1217  0.3119  1.0
  Cu  Cu2  4  0.0000  0.4689  0.4601  1.0
  Te  Te3  4  0.0000  0.2100  0.0103  1.0
  S  S4  4  0.0000  0.0396  0.0284  1.0
  S  S5  4  0.0000  0.2881  0.6552  1.0
  S  S6  4  0.0000  0.2936  0.3649  1.0
  S  S7  4  0.0000  0.3435  0.0068  1.0
  S  S8  4  0.0000  0.4981  0.2862  1.0
]