data_TiSiTeC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiTeC
_chemical_formula_sum   'Ti1 Si1 Te1 C1'
_cell_volume   66.03
_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  0.6  0.6  0.6  1.0
  Si  Si1  1  0.81  0.81  0.81  1.0
  Te  Te2  1  0.21  0.21  0.21  1.0
  C  C0  1  0.0  0.0  0.0  1.0

data_TiSiTeC
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiSiTeC
_chemical_formula_sum   'Ti3 Si3 Te3 C3'
_cell_volume   198.1
_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  0.4  1.0
  Si  Si1  3  0.0  0.0  0.19  1.0
  Te  Te2  3  0.0  0.0  0.79  1.0
  C  C3  3  0.0  0.0  -0.0  1.0

Ti Si Te C
Ti Si Te C 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 1 3 + + + 1 2 + + o 1 2 + o + 1 2 o + + 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
TiSiCTe crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 7-coordinate geometry to one Si(1), three equivalent C(1), and three equivalent Te(1) atoms. The Ti(1)-Si(1) bond length is 2.31 Å. All Ti(1)-C(1) bond lengths are 2.71 Å. All Ti(1)-Te(1) bond lengths are 2.71 Å. Si(1) is bonded in a 2-coordinate geometry to one Ti(1), one C(1), and three equivalent Te(1) atoms. The Si(1)-C(1) bond length is 2.09 Å. All Si(1)-Te(1) bond lengths are 2.71 Å. C(1) is bonded in a 5-coordinate geometry to three equivalent Ti(1), one Si(1), and one Te(1) atom. The C(1)-Te(1) bond length is 2.31 Å. Te(1) is bonded in a 7-coordinate geometry to three equivalent Ti(1), three equivalent Si(1), and one C(1) atom.