data_Fe2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   132.3
_cell_angle_beta   132.3
_cell_angle_gamma   69.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2NiIr
_chemical_formula_sum   'Fe2 Ni1 Ir1'
_cell_volume   46.27
_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  0.79  0.81  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.62  1.0
  Ir  Ir2  1  0.79  0.0  0.81  1.0

data_Fe2NiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   4.42
_cell_angle_alpha   113.85
_cell_angle_beta   113.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2NiIr
_chemical_formula_sum   'Fe2 Ni1 Ir1'
_cell_volume   46.27
_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  0.97  0.79  0.97  1.0
  Ni  Ni2  1  0.38  0.0  0.38  1.0
  Ir  Ir3  1  0.19  0.0  0.97  1.0

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