data_[Pa4Fe2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.1847]
_cell_length_b [3.7838]
_cell_length_c [18.7235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa2FeS6]
_chemical_formula_sum '[Pa4 Fe2 S12]'
_cell_volume [1288.3213]
_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  0.1478  0.0000  0.5269  1
  Fe  Fe1  2  0.0000  0.5000  0.5000  1
  S  S2  4  0.0679  0.5000  0.5994  1
  S  S3  4  0.1024  0.5000  0.4326  1
  S  S4  4  0.2428  0.5000  0.5751  1
]