data_[Pa8P4S12]
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/m]
_cell_length_a [15.1119]
_cell_length_b [4.2891]
_cell_length_c [9.8157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa2PS3]
_chemical_formula_sum '[Pa8 P4 S12]'
_cell_volume [567.6449]
_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  0.0068  0.5000  0.2433  1
  Pa  Pa1  4  0.2251  0.0000  0.6659  1
  P  P2  4  0.1514  0.0000  0.3510  1
  S  S3  4  0.1049  0.5000  0.5799  1
  S  S4  4  0.1144  0.0000  0.8271  1
  S  S5  4  0.1145  0.5000  0.0745  1
]