data_Fe2NiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.56
_cell_length_b   2.56
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2NiRu
_chemical_formula_sum   'Fe2 Ni1 Ru1'
_cell_volume   50.02
_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  0.5  0.0  0.12  1.0
  Fe  Fe1  1  0.5  0.0  0.91  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.01  1.0

data_Fe2NiRu
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.56
_cell_length_b   8.03
_cell_length_c   2.56
_cell_angle_alpha   90.0
_cell_angle_beta   108.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Fe2NiRu
_chemical_formula_sum   'Fe2 Ni1 Ru1'
_cell_volume   50.02
_cell_formula_units_Z   1
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  1  0.5  0.09  0.0  1.0
  Fe  Fe1  1  0.5  0.88  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.99  0.0  1.0

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