data_TiCuTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuTe4
_chemical_formula_sum   'Ti1 Cu1 Te4'
_cell_volume   166.95
_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  Ti5  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.19  0.19  0.19  1.0
  Te  Te1  1  0.28  0.28  0.46  1.0
  Te  Te2  1  0.28  0.46  0.28  1.0
  Te  Te3  1  0.46  0.28  0.28  1.0
  Te  Te4  1  0.46  0.46  0.46  1.0

data_TiCuTe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   15.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiCuTe4
_chemical_formula_sum   'Ti3 Cu3 Te12'
_cell_volume   500.85
_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
  Cu  Cu1  3  0.0  0.0  0.81  1.0
  Te  Te2  9  0.06  0.12  0.66  1.0
  Te  Te3  3  0.0  0.0  0.54  1.0

Ti Cu Te Te Te Te
Ti Cu Te Te Te Te 0 4 - o o 0 3 o - o 0 2 o o - 0 1 o o o 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
TiCuTe4 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a trigonal pyramidal geometry to one Cu(1) and three equivalent Te(1) atoms. The Ti(1)-Cu(1) bond length is 2.80 Å. All Ti(1)-Te(1) bond lengths are 2.91 Å. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1) and three equivalent Te(1) atoms. All Cu(1)-Te(1) bond lengths are 2.43 Å. There are two inequivalent Te sites. In the first Te site, Te(2) is bonded in a 3-coordinate geometry to three equivalent Te(1) atoms. All Te(2)-Te(1) bond lengths are 1.97 Å. In the second Te site, Te(1) is bonded in a 5-coordinate geometry to one Ti(1), one Cu(1), one Te(2), and two equivalent Te(1) atoms. Both Te(1)-Te(1) bond lengths are 1.14 Å.