data_FeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBr
_chemical_formula_sum   'Fe2 Br2'
_cell_volume   79.52
_cell_formula_units_Z   2
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
  Fe  Fe2  1  0.7  0.98  0.37  1.0
  Fe  Fe3  1  0.0  0.97  0.56  1.0
  Br  Br0  1  0.7  0.98  0.11  1.0
  Br  Br1  1  0.0  0.97  0.81  1.0

data_FeBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   FeBr
_chemical_formula_sum   'Fe2 Br2'
_cell_volume   79.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Fe  Fe0  2  0.35  0.51  0.91  1.0
  Br  Br1  2  0.35  0.51  0.65  1.0

Fe Fe Br Br
Fe Fe Br Br 0 1 + o o 0 2 o o o 1 3 o o o 