data_GaBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBrCl2
_chemical_formula_sum   'Ga1 Br1 Cl2'
_cell_volume   98.25
_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
  Ga  Ga3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.66  0.66  0.66  1.0
  Cl  Cl1  1  0.83  0.83  0.83  1.0
  Cl  Cl2  1  0.49  0.49  0.49  1.0

data_GaBrCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaBrCl2
_chemical_formula_sum   'Ga3 Br3 Cl6'
_cell_volume   294.74
_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
  Ga  Ga0  3  0.0  0.0  0.0  1.0
  Br  Br1  3  0.0  0.0  0.34  1.0
  Cl  Cl2  3  0.0  0.0  0.17  1.0
  Cl  Cl3  3  0.0  0.0  0.51  1.0

Ga Br Cl Cl
GaBrCl2 crystallizes in the trigonal R3m space group. Ga(1) is bonded to three equivalent Br(1) and one Cl(1) atom to form distorted GaBr3Cl trigonal pyramids that share  a cornercorner with one Br(1)Ga3Cl2 trigonal bipyramid and corners with six equivalent Ga(1)Br3Cl trigonal pyramids. All Ga(1)-Br(1) bond lengths are 2.99 Å. The Ga(1)-Cl(1) bond length is 2.14 Å. Br(1) is bonded to three equivalent Ga(1), one Cl(1), and one Cl(2) atom to form BrGa3Cl2 trigonal bipyramids that share corners with six equivalent Br(1)Ga3Cl2 trigonal bipyramids and  a cornercorner with one Ga(1)Br3Cl trigonal pyramid. The Br(1)-Cl(1) bond length is 2.14 Å. The Br(1)-Cl(2) bond length is 2.14 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a linear geometry to one Ga(1) and one Br(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Br(1) atom.