data_GaB4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaB4Br
_chemical_formula_sum   'Ga1 B4 Br1'
_cell_volume   80.75
_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  Ga5  1  0.0  0.0  0.0  1.0
  B  B0  1  0.53  0.53  0.33  1.0
  B  B1  1  0.53  0.33  0.53  1.0
  B  B2  1  0.33  0.53  0.53  1.0
  B  B3  1  0.33  0.33  0.33  1.0
  Br  Br4  1  0.15  0.15  0.15  1.0

data_GaB4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaB4Br
_chemical_formula_sum   'Ga3 B12 Br3'
_cell_volume   242.24
_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
  B  B1  9  0.13  0.06  0.54  1.0
  B  B2  3  0.0  0.0  0.67  1.0
  Br  Br3  3  0.0  0.0  0.85  1.0

Ga B B B B Br
Ga B B B B Br 0 5 o o o 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
GaB4Br is Potassium thiocyanate-derived structured and crystallizes in the trigonal R3m space group. Ga(1) is bonded in a single-bond geometry to one Br(1) atom. The Ga(1)-Br(1) bond length is 1.73 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to one B(2), two equivalent B(1), and two equivalent Br(1) atoms. The B(1)-B(2) bond length is 1.62 Å. Both B(1)-B(1) bond lengths are 0.94 Å. Both B(1)-Br(1) bond lengths are 2.58 Å. In the second B site, B(2) is bonded in a distorted single-bond geometry to three equivalent B(1) and one Br(1) atom. The B(2)-Br(1) bond length is 2.24 Å. Br(1) is bonded in a 2-coordinate geometry to one Ga(1), one B(2), and six equivalent B(1) atoms.