data_HfGaBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGaBr4
_chemical_formula_sum   'Hf1 Ga1 Br4'
_cell_volume   167.08
_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
  Hf  Hf5  1  0.19  0.19  0.19  1.0
  Ga  Ga4  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.29  0.29  0.46  1.0
  Br  Br1  1  0.29  0.46  0.29  1.0
  Br  Br2  1  0.46  0.29  0.29  1.0
  Br  Br3  1  0.46  0.46  0.46  1.0

data_HfGaBr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   15.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfGaBr4
_chemical_formula_sum   'Hf3 Ga3 Br12'
_cell_volume   501.23
_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
  Hf  Hf0  3  0.0  0.0  0.81  1.0
  Ga  Ga1  3  0.0  0.0  0.0  1.0
  Br  Br2  9  0.06  0.11  0.66  1.0
  Br  Br3  3  0.0  0.0  0.54  1.0

Hf Ga Br Br Br Br
Hf Ga Br Br Br Br 0 1 o o o 0 4 o o o 0 3 o o o 0 2 o o o 1 4 - o o 1 3 o - o 1 2 o o - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
HfGaBr4 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 4-coordinate geometry to one Ga(1), three equivalent Br(1), and three equivalent Br(2) atoms. The Hf(1)-Ga(1) bond length is 2.81 Å. All Hf(1)-Br(1) bond lengths are 2.46 Å. All Hf(1)-Br(2) bond lengths are 3.70 Å. Ga(1) is bonded in a trigonal pyramidal geometry to one Hf(1) and three equivalent Br(1) atoms. All Ga(1)-Br(1) bond lengths are 2.97 Å. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a 6-coordinate geometry to three equivalent Hf(1) and three equivalent Br(1) atoms. All Br(2)-Br(1) bond lengths are 1.81 Å. In the second Br site, Br(1) is bonded in a 5-coordinate geometry to one Hf(1), one Ga(1), one Br(2), and two equivalent Br(1) atoms. Both Br(1)-Br(1) bond lengths are 1.04 Å.