data_[Pa4As2S12]
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 [19.5842]
_cell_length_b [3.7333]
_cell_length_c [18.9075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa2AsS6]
_chemical_formula_sum '[Pa4 As2 S12]'
_cell_volume [1382.4173]
_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  4  0.1543  0.0000  0.0289  1
  As  As1  2  0.0000  0.5000  0.0000  1
  S  S2  4  0.0815  0.5000  0.1033  1
  S  S3  4  0.1124  0.5000  0.9341  1
  S  S4  4  0.2437  0.5000  0.0739  1
]