data_Ti2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TeBr
_chemical_formula_sum   'Ti2 Te1 Br1'
_cell_volume   90.32
_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  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.78  0.78  0.78  1.0
  Te  Te1  1  0.34  0.34  0.34  1.0
  Br  Br0  1  0.56  0.56  0.56  1.0

data_Ti2TeBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti2TeBr
_chemical_formula_sum   'Ti6 Te3 Br3'
_cell_volume   270.96
_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
  Ti  Ti1  3  0.0  0.0  0.22  1.0
  Te  Te2  3  0.0  0.0  0.66  1.0
  Br  Br3  3  0.0  0.0  0.44  1.0

Ti Ti Te Br
Ti Ti Te Br 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o o + 1 2 o + o 1 2 + o o 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
Ti2TeBr crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one Ti(2), three equivalent Te(1), and three equivalent Br(1) atoms. The Ti(1)-Ti(2) bond length is 2.71 Å. All Ti(1)-Te(1) bond lengths are 2.91 Å. All Ti(1)-Br(1) bond lengths are 3.19 Å. In the second Ti site, Ti(2) is bonded in a 1-coordinate geometry to one Ti(1), three equivalent Te(1), and four equivalent Br(1) atoms. All Ti(2)-Te(1) bond lengths are 3.19 Å. There is one shorter (2.71 Å) and three longer (3.23 Å) Ti(2)-Br(1) bond lengths. Te(1) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), and four equivalent Br(1) atoms. There is one shorter (2.71 Å) and three longer (3.23 Å) Te(1)-Br(1) bond lengths. Br(1) is bonded in a 11-coordinate geometry to three equivalent Ti(1), four equivalent Ti(2), and four equivalent Te(1) atoms.