data_[Pa2Bi2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6119]
_cell_length_b [3.8870]
_cell_length_c [8.9311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PaBiS3]
_chemical_formula_sum '[Pa2 Bi2 S6]'
_cell_volume [252.1075]
_cell_formula_units_Z [2]
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  0.2814  0.7500  0.0959  1
  Bi  Bi1  2  0.1638  0.2500  0.5725  1
  S  S2  2  0.0942  0.2500  0.8933  1
  S  S3  2  0.2766  0.2500  0.3162  1
  S  S4  2  0.4459  0.7500  0.8537  1
]