data_InFeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   6.87
_cell_angle_alpha   111.61
_cell_angle_beta   111.61
_cell_angle_gamma   37.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFeBr2
_chemical_formula_sum   'In1 Fe1 Br2'
_cell_volume   118.63
_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  In3  1  0.2  0.0  0.94  1.0
  Fe  Fe2  1  0.11  0.0  0.95  1.0
  Br  Br0  1  0.67  0.0  0.78  1.0
  Br  Br1  1  0.04  0.0  0.14  1.0

data_InFeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   5.53
_cell_length_c   6.87
_cell_angle_alpha   111.61
_cell_angle_beta   90.0
_cell_angle_gamma   108.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFeBr2
_chemical_formula_sum   'In1 Fe1 Br2'
_cell_volume   118.63
_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  In0  1  0.0  0.8  0.06  1.0
  Fe  Fe1  1  0.0  0.89  0.05  1.0
  Br  Br2  1  0.0  0.33  0.22  1.0
  Br  Br3  1  0.0  0.96  0.86  1.0

In Fe Br Br