data_In2FeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68
_cell_length_b   8.68
_cell_length_c   8.68
_cell_angle_alpha   20.1
_cell_angle_beta   20.1
_cell_angle_gamma   20.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2FeIr
_chemical_formula_sum   'In2 Fe1 Ir1'
_cell_volume   67.62
_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
  In  In1  1  0.0  0.0  0.47  1.0
  In  In2  1  0.0  0.0  0.04  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.76  1.0

data_In2FeIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.25
_cell_length_b   3.03
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   101.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   In2FeIr
_chemical_formula_sum   'In4 Fe2 Ir2'
_cell_volume   135.25
_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
  In  In0  2  0.0  0.0  0.96  1.0
  In  In1  2  0.0  0.0  0.53  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  -0.0  0.0  0.24  1.0

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