data_FeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.71
_cell_length_b   9.71
_cell_length_c   9.71
_cell_angle_alpha   164.5
_cell_angle_beta   160.03
_cell_angle_gamma   25.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRu2
_chemical_formula_sum   'Fe2 Ru4'
_cell_volume   83.51
_cell_formula_units_Z   2
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  0.83  1.0
  Fe  Fe1  1  0.31  0.84  0.64  1.0
  Ru  Ru2  1  0.0  0.84  0.92  1.0
  Ru  Ru3  1  0.0  0.84  0.61  1.0
  Ru  Ru4  1  0.31  0.84  0.86  1.0
  Ru  Ru5  1  0.31  0.84  0.55  1.0

data_FeRu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.62
_cell_length_b   3.37
_cell_length_c   9.71
_cell_angle_alpha   99.99
_cell_angle_beta   97.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   FeRu2
_chemical_formula_sum   'Fe2 Ru4'
_cell_volume   83.51
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.4  0.25  1.0
  Ru  Ru1  2  0.0  0.31  0.16  1.0
  Ru  Ru2  2  0.0  0.38  0.53  1.0

Fe Fe Ru Ru Ru Ru