data_[Ba4Pa6S16]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0470]
_cell_length_b [8.3071]
_cell_length_c [6.9622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Pa3S8]
_chemical_formula_sum '[Ba4 Pa6 S16]'
_cell_volume [820.3998]
_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
[
  Ba  Ba0  4  0.2267  0.5000  0.6611  1
  Pa  Pa1  4  0.0000  0.2545  0.0000  1
  Pa  Pa2  2  0.0000  0.0000  0.5000  1
  S  S3  8  0.1088  0.2207  0.3975  1
  S  S4  4  0.1002  0.0000  0.9088  1
  S  S5  4  0.1089  0.5000  0.9610  1
]