data_Fe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   3.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   143.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Br
_chemical_formula_sum   'Fe4 Br2'
_cell_volume   78.86
_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  0.87  0.94  0.76  1.0
  Fe  Fe3  1  0.87  0.06  0.92  1.0
  Fe  Fe4  1  0.87  0.91  0.76  1.0
  Fe  Fe5  1  0.87  0.09  0.92  1.0
  Br  Br0  1  0.87  0.49  0.76  1.0
  Br  Br1  1  0.87  0.51  0.92  1.0

data_Fe2Br
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.68
_cell_length_b   3.74
_cell_length_c   6.02
_cell_angle_alpha   108.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Fe2Br
_chemical_formula_sum   'Fe4 Br2'
_cell_volume   78.86
_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  0.42  0.06  0.56  1.0
  Fe  Fe1  2  0.42  0.09  0.59  1.0
  Br  Br2  2  0.42  0.51  0.01  1.0

Fe Fe Fe Fe Br Br
Fe Fe Fe Fe Br Br 0 2 o o o 1 3 o o o 4 5 o o o 