data_[Ba8U4Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  U  1.3800  1.7500  0.9913
  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 [4.1080]
_cell_length_b [17.9028]
_cell_length_c [12.8947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2UCuS5]
_chemical_formula_sum '[Ba8 U4 Cu4 S20]'
_cell_volume [948.3437]
_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  0.1138  0.6954  1
  Ba  Ba1  4  0.0000  0.1174  0.3275  1
  U  U2  4  0.0000  0.1982  0.0192  1
  Cu  Cu3  4  0.0000  0.4293  0.4301  1
  S  S4  4  0.0000  0.0570  0.0218  1
  S  S5  4  0.0000  0.2972  0.6560  1
  S  S6  4  0.0000  0.3026  0.3815  1
  S  S7  4  0.0000  0.3425  0.0128  1
  S  S8  4  0.0000  0.4971  0.2796  1
]