data_[Pr4Fe3Si4Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1120]
_cell_length_b [4.1120]
_cell_length_c [14.1296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Pr4Fe3Si4Ru]
_chemical_formula_sum '[Pr4 Fe3 Si4 Ru1]'
_cell_volume [238.9072]
_cell_formula_units_Z [1]
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
[
  Pr  Pr0  2  0.0000  0.5000  0.3450  1.0
  Pr  Pr1  2  0.0000  0.5000  0.8387  1.0
  Fe  Fe2  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe3  1  0.0000  0.0000  0.5000  1.0
  Fe  Fe4  1  0.5000  0.5000  0.5000  1.0
  Si  Si5  2  0.0000  0.5000  0.0843  1.0
  Si  Si6  2  0.0000  0.5000  0.5790  1.0
  Ru  Ru7  1  0.5000  0.5000  0.0000  1.0
]