data_In2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   130.17
_cell_angle_beta   130.17
_cell_angle_gamma   73.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2FeAu
_chemical_formula_sum   'In2 Fe1 Au1'
_cell_volume   74.8
_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  0.14  0.04  1.0
  In  In3  1  0.14  0.0  0.04  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.08  1.0

data_In2FeAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   126.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   In2FeAu
_chemical_formula_sum   'In4 Fe2 Au2'
_cell_volume   149.59
_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  4  0.43  0.43  0.9  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.0  0.0  0.08  1.0

In In Fe Au
In In Fe Au 0 2 o o o 1 2 o o o 2 3 o o o 