data_Fe4BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4BrCl
_chemical_formula_sum   'Fe4 Br1 Cl1'
_cell_volume   100.41
_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  Fe2  1  0.61  0.61  0.77  1.0
  Fe  Fe3  1  0.61  0.77  0.61  1.0
  Fe  Fe4  1  0.77  0.61  0.61  1.0
  Fe  Fe5  1  0.77  0.77  0.77  1.0
  Br  Br0  1  0.53  0.53  0.53  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Fe4BrCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe4BrCl
_chemical_formula_sum   'Fe12 Br3 Cl3'
_cell_volume   301.23
_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  0.1  0.34  1.0
  Fe  Fe1  3  0.0  0.0  0.23  1.0
  Br  Br2  3  0.0  0.0  0.47  1.0
  Cl  Cl3  3  0.0  0.0  -0.0  1.0

Fe Fe Fe Fe Br Cl
Fe Fe Fe Fe Br Cl 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o o o 0 5 + o + 0 5 o + + 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + + o 1 5 o + + 2 3 o o o 2 4 o o o 2 5 + + o 2 5 + o + 3 5 + + + 3 5 + + o 3 5 o + + 3 5 + o + 4 5 + + o 4 5 + o + 4 5 o + + 
Fe4BrCl crystallizes in the trigonal R3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Fe(2), two equivalent Fe(1), one Br(1), and two equivalent Cl(1) atoms. The Fe(1)-Fe(2) bond length is 1.39 Å. Both Fe(1)-Fe(1) bond lengths are 0.80 Å. The Fe(1)-Br(1) bond length is 1.72 Å. Both Fe(1)-Cl(1) bond lengths are 2.81 Å. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to three equivalent Fe(1), three equivalent Br(1), and one Cl(1) atom. All Fe(2)-Br(1) bond lengths are 3.28 Å. The Fe(2)-Cl(1) bond length is 2.99 Å. Br(1) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Fe(2) atoms. Cl(1) is bonded to one Fe(2) and six equivalent Fe(1) atoms to form distorted corner-sharing ClFe7 hexagonal pyramids.