data_[Ba8Zr4Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9571]
_cell_length_b [18.0842]
_cell_length_c [12.7098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ZrCuS5]
_chemical_formula_sum '[Ba8 Zr4 Cu4 S20]'
_cell_volume [909.5304]
_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  0.1197  0.6941  1.0
  Ba  Ba1  4  0.0000  0.1248  0.3244  1.0
  Zr  Zr2  4  0.0000  0.2006  0.0162  1.0
  Cu  Cu3  4  0.0000  0.4375  0.4382  1.0
  S  S4  4  0.0000  0.0543  0.0273  1.0
  S  S5  4  0.0000  0.2979  0.6521  1.0
  S  S6  4  0.0000  0.3046  0.3775  1.0
  S  S7  4  0.0000  0.3397  0.0113  1.0
  S  S8  4  0.0000  0.4971  0.2831  1.0
]