data_Cr4BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr4BrCl
_chemical_formula_sum   'Cr4 Br1 Cl1'
_cell_volume   89.96
_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
  Cr  Cr2  1  0.67  0.45  0.67  1.0
  Cr  Cr3  1  0.45  0.67  0.67  1.0
  Cr  Cr4  1  0.45  0.45  0.45  1.0
  Cr  Cr5  1  0.67  0.67  0.45  1.0
  Br  Br0  1  0.78  0.78  0.78  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Cr4BrCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cr4BrCl
_chemical_formula_sum   'Cr12 Br3 Cl3'
_cell_volume   269.89
_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
  Cr  Cr0  9  0.15  0.07  0.41  1.0
  Cr  Cr1  3  0.0  0.0  0.55  1.0
  Br  Br2  3  0.0  0.0  0.22  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Cr Cr Cr Cr Br Cl
Cr4BrCl crystallizes in the trigonal R3m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one Cr(2), two equivalent Cr(1), two equivalent Br(1), and one Cl(1) atom. The Cr(1)-Cr(2) bond length is 1.92 Å. Both Cr(1)-Cr(1) bond lengths are 1.11 Å. There is one shorter (2.37 Å) and one longer (2.91 Å) Cr(1)-Br(1) bond length. The Cr(1)-Cl(1) bond length is 2.44 Å. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to three equivalent Cr(1) and three equivalent Br(1) atoms. All Cr(2)-Br(1) bond lengths are 2.90 Å. Br(1) is bonded in a 10-coordinate geometry to three equivalent Cr(2), six equivalent Cr(1), and one Cl(1) atom. The Br(1)-Cl(1) bond length is 2.73 Å. Cl(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr(1) and one Br(1) atom.