data_BiBr4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBr4Cl
_chemical_formula_sum   'Bi1 Br4 Cl1'
_cell_volume   163.1
_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
  Bi  Bi0  1  0.17  0.17  0.17  1.0
  Br  Br1  1  0.25  0.25  0.42  1.0
  Br  Br2  1  0.25  0.42  0.25  1.0
  Br  Br3  1  0.42  0.25  0.25  1.0
  Br  Br4  1  0.42  0.42  0.42  1.0
  Cl  Cl5  1  0.0  0.0  0.0  1.0

data_BiBr4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   15.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BiBr4Cl
_chemical_formula_sum   'Bi3 Br12 Cl3'
_cell_volume   489.3
_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
  Bi  Bi0  3  0.0  0.0  0.83  1.0
  Br  Br1  9  0.06  0.12  0.69  1.0
  Br  Br2  3  0.0  0.0  0.58  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Bi Br Br Br Br Cl
Bi Br Br Br Br Cl 0 5 o o o 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 o + o 3 4 o o o 3 5 + o o 
BiBr4Cl crystallizes in the trigonal R3m space group. Bi(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Br(1) and one Cl(1) atom. All Bi(1)-Br(1) bond lengths are 2.18 Å. The Bi(1)-Cl(1) bond length is 2.53 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to one Bi(1), one Br(2), two equivalent Br(1), and one Cl(1) atom. The Br(1)-Br(2) bond length is 1.87 Å. Both Br(1)-Br(1) bond lengths are 1.08 Å. The Br(1)-Cl(1) bond length is 2.95 Å. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to three equivalent Br(1) atoms. Cl(1) is bonded in a single-bond geometry to one Bi(1) and three equivalent Br(1) atoms.