data_InFe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   130.45
_cell_angle_beta   130.45
_cell_angle_gamma   72.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFe2Ir
_chemical_formula_sum   'In1 Fe2 Ir1'
_cell_volume   55.33
_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  In2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.93  0.86  1.0
  Fe  Fe1  1  0.93  0.0  0.86  1.0
  Ir  Ir3  1  0.0  0.0  0.71  1.0

data_InFe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   126.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   InFe2Ir
_chemical_formula_sum   'In2 Fe4 Ir2'
_cell_volume   110.66
_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  0.0  1.0
  Fe  Fe1  4  0.11  0.03  0.08  1.0
  Ir  Ir2  2  0.29  0.0  0.29  1.0

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