data_[Pa4P4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0397]
_cell_length_b [13.0012]
_cell_length_c [5.9760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PaPS4]
_chemical_formula_sum '[Pa4 P4 S16]'
_cell_volume [506.9139]
_cell_formula_units_Z [4]
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  4  0.0000  0.3858  0.7500  1
  P  P1  4  0.0000  0.1006  0.2500  1
  S  S2  8  0.1543  0.7919  0.6548  1
  S  S3  8  0.2281  0.4577  0.2631  1
]