data_Fe3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   117.03
_cell_angle_beta   117.03
_cell_angle_gamma   117.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Ru
_chemical_formula_sum   'Fe3 Ru1'
_cell_volume   50.05
_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
  Fe  Fe0  1  0.07  0.81  0.84  1.0
  Fe  Fe1  1  0.0  0.39  0.84  1.0
  Fe  Fe2  1  0.93  0.81  0.84  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Fe3Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.53
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   117.03
_cell_angle_beta   100.03
_cell_angle_gamma   100.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Ru
_chemical_formula_sum   'Fe3 Ru1'
_cell_volume   50.05
_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
  Fe  Fe0  1  0.84  0.78  0.04  1.0
  Fe  Fe1  1  0.84  0.84  0.46  1.0
  Fe  Fe2  1  0.84  0.91  0.04  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Fe Fe Fe Ru