data_Fe3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Br
_chemical_formula_sum   'Fe6 Br2'
_cell_volume   111.68
_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  0.2  0.0  0.41  1.0
  Fe  Fe3  1  0.61  0.0  0.41  1.0
  Fe  Fe4  1  0.41  0.2  0.0  1.0
  Fe  Fe5  1  0.41  0.61  0.0  1.0
  Fe  Fe6  1  0.0  0.41  0.61  1.0
  Fe  Fe7  1  0.0  0.41  0.2  1.0
  Br  Br0  1  0.41  0.41  0.41  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Fe3Br
_symmetry_space_group_name_H-M   R3
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   8.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Fe3Br
_chemical_formula_sum   'Fe18 Br6'
_cell_volume   335.05
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.0  0.8  0.2  1.0
  Fe  Fe1  9  0.07  0.34  0.34  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.41  1.0

Fe Fe Fe Fe Fe Fe Br Br
Fe Fe Fe Fe Fe Fe Br Br 0 7 o o o 0 5 o o o 0 4 o o o 0 2 o o o 0 6 o o o 0 1 o o o 1 2 o o o 1 6 o o o 2 7 o o o 2 5 o o o 2 6 o o o 2 3 o o o 3 5 o o o 3 6 o o o 4 6 o o o 4 5 o o o 5 7 o o o 5 6 o o o 