data_[Pa12Fe8Si8]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.3803]
_cell_length_b [7.6889]
_cell_length_c [12.1873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Pa3(FeSi)2]
_chemical_formula_sum '[Pa12 Fe8 Si8]'
_cell_volume [504.1738]
_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  8  0.1695  0.6000  0.0975  1
  Pa  Pa1  4  0.3637  0.2404  0.2500  1
  Fe  Fe2  8  0.3742  0.5410  0.5877  1
  Si  Si3  4  0.1375  0.6051  0.7500  1
  Si  Si4  4  0.3376  0.2500  0.0000  1
]