data_Ti2TeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TeCl
_chemical_formula_sum   'Ti2 Te1 Cl1'
_cell_volume   85.31
_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  0.49  0.49  0.49  1.0
  Ti  Ti3  1  0.24  0.24  0.24  1.0
  Te  Te1  1  0.75  0.75  0.75  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ti2TeCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti2TeCl
_chemical_formula_sum   'Ti6 Te3 Cl3'
_cell_volume   255.93
_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  0.51  1.0
  Ti  Ti1  3  0.0  0.0  0.76  1.0
  Te  Te2  3  0.0  0.0  0.25  1.0
  Cl  Cl3  3  0.0  0.0  1.0  1.0

Ti Ti Te Cl
Ti2TeCl crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Te(1) atoms to form distorted corner-sharing TiTe4 tetrahedra. There are three shorter (3.01 Å) and one longer (3.06 Å) Ti(1)-Te(1) bond length. In the second Ti site, Ti(2) is bonded to four equivalent Cl(1) atoms to form distorted corner-sharing TiCl4 tetrahedra. There is one shorter (2.92 Å) and three longer (3.06 Å) Ti(2)-Cl(1) bond lengths. Te(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ti(1) and four equivalent Cl(1) atoms. There are three shorter (3.01 Å) and one longer (3.06 Å) Te(1)-Cl(1) bond length. Cl(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ti(2) and four equivalent Te(1) atoms.