data_TiTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTeBr2
_chemical_formula_sum   'Ti1 Te1 Br2'
_cell_volume   93.89
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.8  0.8  0.8  1.0
  Br  Br0  1  0.41  0.41  0.41  1.0
  Br  Br1  1  0.61  0.61  0.61  1.0

data_TiTeBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiTeBr2
_chemical_formula_sum   'Ti3 Te3 Br6'
_cell_volume   281.66
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Te  Te1  3  0.0  0.0  0.2  1.0
  Br  Br2  3  0.0  0.0  0.39  1.0
  Br  Br3  3  0.0  0.0  0.59  1.0

Ti Te Br Br
TiTeBr2 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 7-coordinate geometry to one Te(1), three equivalent Br(1), and three equivalent Br(2) atoms. The Ti(1)-Te(1) bond length is 2.45 Å. All Ti(1)-Br(1) bond lengths are 3.10 Å. All Ti(1)-Br(2) bond lengths are 3.04 Å. Te(1) is bonded in a 5-coordinate geometry to one Ti(1), one Br(2), and three equivalent Br(1) atoms. The Te(1)-Br(2) bond length is 2.45 Å. All Te(1)-Br(1) bond lengths are 3.04 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to three equivalent Ti(1), three equivalent Te(1), and one Br(2) atom to form distorted edge-sharing BrTi3Te3Br hexagonal pyramids. The Br(1)-Br(2) bond length is 2.45 Å. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to three equivalent Ti(1), one Te(1), and one Br(1) atom.