data_[Ba8Ta4Ni4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  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 [3.7981]
_cell_length_b [18.1953]
_cell_length_c [12.5934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TaNiS5]
_chemical_formula_sum '[Ba8 Ta4 Ni4 S20]'
_cell_volume [870.2954]
_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  0.1198  0.6896  1.0
  Ba  Ba1  4  0.0000  0.1232  0.3166  1.0
  Ta  Ta2  4  0.0000  0.1931  0.0113  1.0
  Ni  Ni3  4  0.0000  0.4169  0.4428  1.0
  S  S4  4  0.0000  0.0621  0.0371  1.0
  S  S5  4  0.0000  0.2936  0.6466  1.0
  S  S6  4  0.0000  0.3021  0.3755  1.0
  S  S7  4  0.0000  0.3316  0.0050  1.0
  S  S8  4  0.0000  0.4903  0.2993  1.0
]