data_GaTeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaTeBr
_chemical_formula_sum   'Ga1 Te1 Br1'
_cell_volume   86.47
_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  Ga1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.26  0.26  0.26  1.0
  Br  Br0  1  0.75  0.75  0.75  1.0

data_GaTeBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaTeBr
_chemical_formula_sum   'Ga3 Te3 Br3'
_cell_volume   259.42
_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
  Te  Te1  3  0.0  0.0  0.74  1.0
  Br  Br2  3  0.0  0.0  0.25  1.0

Ga Te Br
Ga Te Br 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - - o 1 2 - o - 1 2 - o o 1 2 o - - 1 2 o - o 1 2 o o - 
GaTeBr is half-Heusler structured and crystallizes in the trigonal R3m space group. Ga(1) is bonded in a distorted body-centered cubic geometry to four equivalent Te(1) and four equivalent Br(1) atoms. There are three shorter (2.98 Å) and one longer (3.22 Å) Ga(1)-Te(1) bond length. There is one shorter (2.98 Å) and three longer (3.06 Å) Ga(1)-Br(1) bond lengths. Te(1) is bonded to four equivalent Ga(1) atoms to form TeGa4 tetrahedra that share corners with four equivalent Br(1)Ga4 tetrahedra, corners with twelve equivalent Te(1)Ga4 tetrahedra, and edges with six equivalent Br(1)Ga4 tetrahedra. Br(1) is bonded to four equivalent Ga(1) atoms to form BrGa4 tetrahedra that share corners with four equivalent Te(1)Ga4 tetrahedra, corners with twelve equivalent Br(1)Ga4 tetrahedra, and edges with six equivalent Te(1)Ga4 tetrahedra.