data_HfTiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiBr
_chemical_formula_sum   'Hf1 Ti1 Br1'
_cell_volume   62.14
_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  Hf1  1  0.14  0.14  0.14  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.57  0.57  0.57  1.0

data_HfTiBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   10.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfTiBr
_chemical_formula_sum   'Hf3 Ti3 Br3'
_cell_volume   186.43
_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  0.86  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Br  Br2  3  0.0  0.0  0.43  1.0

Hf Ti Br
HfTiBr crystallizes in the trigonal R3m space group. Hf(1) is bonded to one Ti(1) and three equivalent Br(1) atoms to form distorted HfTiBr3 tetrahedra that share corners with three equivalent Ti(1)HfBr3 tetrahedra, corners with six equivalent Hf(1)TiBr3 tetrahedra, and edges with three equivalent Ti(1)HfBr3 tetrahedra. The Hf(1)-Ti(1) bond length is 1.57 Å. All Hf(1)-Br(1) bond lengths are 2.77 Å. Ti(1) is bonded to one Hf(1) and three equivalent Br(1) atoms to form distorted TiHfBr3 tetrahedra that share corners with three equivalent Hf(1)TiBr3 tetrahedra, corners with six equivalent Ti(1)HfBr3 tetrahedra, and edges with three equivalent Hf(1)TiBr3 tetrahedra. All Ti(1)-Br(1) bond lengths are 2.77 Å. Br(1) is bonded in a 6-coordinate geometry to three equivalent Hf(1) and three equivalent Ti(1) atoms.