data_Fe7Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe7Br
_chemical_formula_sum   'Fe7 Br1'
_cell_volume   103.39
_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
  Fe  Fe1  1  0.86  0.0  0.86  1.0
  Fe  Fe2  1  0.0  0.86  0.86  1.0
  Fe  Fe3  1  0.86  0.86  0.73  1.0
  Fe  Fe4  1  0.86  0.73  0.86  1.0
  Fe  Fe5  1  0.73  0.86  0.86  1.0
  Fe  Fe6  1  0.86  0.86  0.0  1.0
  Fe  Fe7  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.73  0.73  0.73  1.0

data_Fe7Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe7Br
_chemical_formula_sum   'Fe21 Br3'
_cell_volume   310.17
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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  0.05  0.09  0.09  1.0
  Fe  Fe1  9  0.09  0.05  0.18  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.27  1.0

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