data_ZrTiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiTe
_chemical_formula_sum   'Zr1 Ti1 Te1'
_cell_volume   70.46
_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
  Zr  Zr2  1  0.28  0.28  0.28  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Te  Te0  1  0.64  0.64  0.64  1.0

data_ZrTiTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   11.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTiTe
_chemical_formula_sum   'Zr3 Ti3 Te3'
_cell_volume   211.39
_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
  Zr  Zr0  3  0.0  0.0  0.72  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Te  Te2  3  0.0  0.0  0.36  1.0

Zr Ti Te
Zr Ti Te 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - o 1 2 - o - 1 2 o - - 
ZrTiTe crystallizes in the trigonal R3m space group. Zr(1) is bonded to four equivalent Ti(1) and three equivalent Te(1) atoms to form distorted ZrTi4Te3 hexagonal pyramids that share corners with three equivalent Ti(1)Zr4Te3 hexagonal pyramids, corners with six equivalent Zr(1)Ti4Te3 hexagonal pyramids, edges with three equivalent Ti(1)Zr4Te3 hexagonal pyramids, and edges with six equivalent Zr(1)Ti4Te3 hexagonal pyramids. There are three shorter (2.75 Å) and one longer (3.16 Å) Zr(1)-Ti(1) bond length. All Zr(1)-Te(1) bond lengths are 2.69 Å. Ti(1) is bonded to four equivalent Zr(1) and three equivalent Te(1) atoms to form TiZr4Te3 hexagonal pyramids that share corners with three equivalent Zr(1)Ti4Te3 hexagonal pyramids, corners with six equivalent Ti(1)Zr4Te3 hexagonal pyramids, edges with three equivalent Zr(1)Ti4Te3 hexagonal pyramids, and edges with six equivalent Ti(1)Zr4Te3 hexagonal pyramids. All Ti(1)-Te(1) bond lengths are 2.69 Å. Te(1) is bonded in a hexagonal planar geometry to three equivalent Zr(1) and three equivalent Ti(1) atoms.