data_FeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   6.13
_cell_angle_alpha   103.34
_cell_angle_beta   103.34
_cell_angle_gamma   31.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRu
_chemical_formula_sum   'Fe3 Ru3'
_cell_volume   73.3
_cell_formula_units_Z   3
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  0.33  0.0  0.02  1.0
  Fe  Fe1  1  0.26  0.0  0.64  1.0
  Fe  Fe2  1  0.13  0.0  0.96  1.0
  Ru  Ru3  1  0.77  0.0  0.98  1.0
  Ru  Ru4  1  0.55  0.0  0.64  1.0
  Ru  Ru5  1  0.4  0.0  0.62  1.0

data_FeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   4.86
_cell_length_c   6.13
_cell_angle_alpha   103.34
_cell_angle_beta   90.0
_cell_angle_gamma   105.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRu
_chemical_formula_sum   'Fe3 Ru3'
_cell_volume   73.3
_cell_formula_units_Z   3
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  0.67  0.98  1.0
  Fe  Fe1  1  0.0  0.74  0.36  1.0
  Fe  Fe2  1  0.0  0.87  0.04  1.0
  Ru  Ru3  1  0.0  0.23  0.02  1.0
  Ru  Ru4  1  0.0  0.45  0.36  1.0
  Ru  Ru5  1  0.0  0.6  0.38  1.0

Fe Fe Fe Ru Ru Ru