data_FeNi2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   132.85
_cell_angle_beta   132.85
_cell_angle_gamma   68.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi2Ru
_chemical_formula_sum   'Fe1 Ni2 Ru1'
_cell_volume   47.89
_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
  Ni  Ni1  1  0.8  0.0  0.85  1.0
  Ni  Ni2  1  0.0  0.8  0.85  1.0
  Ru  Ru3  1  0.0  0.0  0.71  1.0

data_FeNi2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   124.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeNi2Ru
_chemical_formula_sum   'Fe2 Ni4 Ru2'
_cell_volume   95.79
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  1.0
  Ni  Ni1  4  0.1  0.1  0.06  1.0
  Ru  Ru2  2  0.0  0.0  0.71  1.0

Fe Ni Ni Ru