data_In2FeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.5
_cell_length_b   8.5
_cell_length_c   8.5
_cell_angle_alpha   24.16
_cell_angle_beta   24.16
_cell_angle_gamma   24.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2FeBr
_chemical_formula_sum   'In2 Fe1 Br1'
_cell_volume   90.56
_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  0.52  1.0
  In  In3  1  0.0  0.0  0.24  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.38  1.0

data_In2FeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.17
_cell_length_b   3.56
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   103.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   In2FeBr
_chemical_formula_sum   'In4 Fe2 Br2'
_cell_volume   181.12
_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  0.48  1.0
  In  In1  2  0.0  0.0  0.76  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.0  0.0  0.62  1.0

In In Fe Br
In In Fe Br 0 3 o o o 1 3 o o o 1 2 o o o 