data_Fe2ReRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   131.89
_cell_angle_beta   131.89
_cell_angle_gamma   70.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2ReRu
_chemical_formula_sum   'Fe2 Re1 Ru1'
_cell_volume   49.94
_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  0.0  0.84  0.84  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.84  0.0  0.84  1.0
  Ru  Ru3  1  0.0  0.0  0.69  1.0

data_Fe2ReRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   4.51
_cell_angle_alpha   114.06
_cell_angle_beta   114.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2ReRu
_chemical_formula_sum   'Fe2 Re1 Ru1'
_cell_volume   49.94
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.84  0.0  1.0
  Re  Re2  1  0.84  0.0  0.0  1.0
  Ru  Ru3  1  0.69  0.69  0.69  1.0

Fe Fe Re Ru
Fe Fe Re Ru 0 1 o + + 0 3 o + o 1 2 - o - 1 3 o o - 2 3 + o o 