data_[Pa2As2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0148]
_cell_length_b [12.0410]
_cell_length_c [6.6119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PaAsS6]
_chemical_formula_sum '[Pa2 As2 S12]'
_cell_volume [440.8828]
_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  2  0.0000  0.0000  0.0000  1
  As  As1  2  0.0000  0.5000  0.5000  1
  S  S2  8  0.1872  0.3559  0.7684  1
  S  S3  4  0.1520  0.0000  0.6379  1
]