data_[Ba1Pa2Ni1S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pa  1.5000  1.8000  1.0400
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9383]
_cell_length_b [5.9383]
_cell_length_c [8.5384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [BaPa2NiS8]
_chemical_formula_sum '[Ba1 Pa2 Ni1 S8]'
_cell_volume [260.7503]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Pa  Pa1  2  0.3333  0.6667  0.8769  1
  Ni  Ni2  1  0.0000  0.0000  0.0000  1
  S  S3  6  0.1736  0.3472  0.1576  1
  S  S4  2  0.3333  0.6667  0.5871  1
]