data_InFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFe
_chemical_formula_sum   'In4 Fe4'
_cell_volume   124.74
_cell_formula_units_Z   4
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  In4  1  0.0  0.0  0.79  1.0
  In  In5  1  0.0  0.0  0.36  1.0
  In  In6  1  0.24  0.3  0.36  1.0
  In  In7  1  0.0  0.59  0.79  1.0
  Fe  Fe0  1  0.24  0.3  0.73  1.0
  Fe  Fe1  1  0.0  0.59  0.3  1.0
  Fe  Fe2  1  0.0  0.59  0.42  1.0
  Fe  Fe3  1  0.24  0.3  0.85  1.0

data_InFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFe
_chemical_formula_sum   'In4 Fe4'
_cell_volume   124.74
_cell_formula_units_Z   4
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  In0  1  0.0  0.0  0.36  1.0
  In  In1  1  0.0  0.0  0.79  1.0
  In  In2  1  0.0  0.59  0.79  1.0
  In  In3  1  0.24  0.3  0.36  1.0
  Fe  Fe4  1  0.0  0.59  0.3  1.0
  Fe  Fe5  1  0.0  0.59  0.42  1.0
  Fe  Fe6  1  0.24  0.3  0.73  1.0
  Fe  Fe7  1  0.24  0.3  0.85  1.0

In In In In Fe Fe Fe Fe
In In In In Fe Fe Fe Fe 0 4 o o o 0 7 o o o 0 3 o - o 1 2 o o o 3 4 o o o 3 7 o o o 4 7 o o o 5 6 o o o 