data_[Pa12P10S2]
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 [6.8663]
_cell_length_b [11.8620]
_cell_length_c [6.8523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa6P5S]
_chemical_formula_sum '[Pa12 P10 S2]'
_cell_volume [526.4152]
_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  8  0.2500  0.1666  0.2499  1
  Pa  Pa1  4  0.2499  0.0000  0.7497  1
  P  P2  4  0.0000  0.1673  0.5000  1
  P  P3  4  0.0000  0.3334  0.0000  1
  P  P4  2  0.0000  0.5000  0.5000  1
  S  S5  2  0.0000  0.0000  0.0000  1
]