data_[Ba2Pa1Ni1S6]
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 [P4/mmm]
_cell_length_a [5.1446]
_cell_length_b [5.1446]
_cell_length_c [9.4824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba2PaNiS6]
_chemical_formula_sum '[Ba2 Pa1 Ni1 S6]'
_cell_volume [250.9725]
_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  2  0.0000  0.0000  0.2841  1
  Pa  Pa1  1  0.5000  0.5000  0.0000  1
  Ni  Ni2  1  0.5000  0.5000  0.5000  1
  S  S3  2  0.0000  0.5000  0.0000  1
  S  S4  2  0.0000  0.5000  0.5000  1
  S  S5  2  0.5000  0.5000  0.2695  1
]