data_[Ba8U4Ni4S20]
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
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0550]
_cell_length_b [17.6726]
_cell_length_c [13.0403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2UNiS5]
_chemical_formula_sum '[Ba8 U4 Ni4 S20]'
_cell_volume [934.5010]
_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  0.1157  0.3396  1
  Ba  Ba1  4  0.0000  0.1211  0.6988  1
  U  U2  4  0.0000  0.1906  0.0207  1
  Ni  Ni3  4  0.0000  0.4296  0.4245  1
  S  S4  4  0.0000  0.0467  0.0019  1
  S  S5  4  0.0000  0.3045  0.3848  1
  S  S6  4  0.0000  0.3071  0.6586  1
  S  S7  4  0.0000  0.3377  0.0190  1
  S  S8  4  0.0000  0.4955  0.2760  1
]