data_[Ba1Pa2Sb1S8]
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
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.2294]
_cell_length_b [8.4943]
_cell_length_c [6.4085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaPa2SbS8]
_chemical_formula_sum '[Ba1 Pa2 Sb1 S8]'
_cell_volume [338.6917]
_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  0.5000  0.0000  1
  Pa  Pa1  2  0.5000  0.2463  0.5000  1
  Sb  Sb2  1  0.0000  0.0000  0.0000  1
  S  S3  4  0.2572  0.2148  0.1619  1
  S  S4  2  0.2679  0.0000  0.6426  1
  S  S5  2  0.2838  0.5000  0.6187  1
]