data_InFe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   4.37
_cell_angle_alpha   114.73
_cell_angle_beta   114.73
_cell_angle_gamma   36.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFe2Ru
_chemical_formula_sum   'In1 Fe2 Ru1'
_cell_volume   58.21
_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
  In  In2  1  0.86  0.0  0.99  1.0
  Fe  Fe0  1  0.54  0.0  0.89  1.0
  Fe  Fe1  1  0.07  0.0  0.0  1.0
  Ru  Ru3  1  0.6  0.0  0.92  1.0

data_InFe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.37
_cell_length_c   5.02
_cell_angle_alpha   114.73
_cell_angle_beta   108.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFe2Ru
_chemical_formula_sum   'In1 Fe2 Ru1'
_cell_volume   58.21
_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
  In  In0  1  0.0  0.99  0.86  1.0
  Fe  Fe1  1  0.0  0.0  0.07  1.0
  Fe  Fe2  1  0.0  0.89  0.54  1.0
  Ru  Ru3  1  0.0  0.92  0.6  1.0

In Fe Fe Ru
In Fe Fe Ru 0 3 o o o 0 2 + o + 1 3 o o o 