data_[Pa12Fe4Si12]
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 [C2/m]
_cell_length_a [10.4991]
_cell_length_b [3.9451]
_cell_length_c [13.5934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa3FeSi3]
_chemical_formula_sum '[Pa12 Fe4 Si12]'
_cell_volume [538.4355]
_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  4  0.0137  0.5000  0.3878  1
  Pa  Pa1  4  0.1102  0.5000  0.9178  1
  Pa  Pa2  4  0.2492  0.0000  0.7622  1
  Fe  Fe3  4  0.2323  0.0000  0.3750  1
  Si  Si4  4  0.0313  0.0000  0.2366  1
  Si  Si5  4  0.1079  0.0000  0.0763  1
  Si  Si6  4  0.1727  0.0000  0.5372  1
]