data_[Pa2Ni2Pb1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Ni  1.9100  1.3500  0.7400
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9912]
_cell_length_b [7.0028]
_cell_length_c [7.1464]
_cell_angle_alpha [62.3932]
_cell_angle_beta [89.5820]
_cell_angle_gamma [60.1008]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pa2Ni2PbS6]
_chemical_formula_sum '[Pa2 Ni2 Pb1 S6]'
_cell_volume [257.1282]
_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
[
  Pa  Pa0  2  0.4922  0.3396  0.8287  1
  Ni  Ni1  2  0.0666  0.1274  0.8397  1
  Pb  Pb2  1  0.5000  0.0000  0.5000  1
  S  S3  2  0.2494  0.5317  0.4237  1
  S  S4  2  0.2503  0.1597  0.0599  1
  S  S5  2  0.2535  0.8014  0.7943  1
]