data_TiSiTeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiTeSe
_chemical_formula_sum   'Ti1 Si1 Te1 Se1'
_cell_volume   80.32
_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  Ti3  1  0.71  0.71  0.71  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.14  0.14  0.14  1.0
  Se  Se0  1  0.42  0.42  0.42  1.0

data_TiSiTeSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiSiTeSe
_chemical_formula_sum   'Ti3 Si3 Te3 Se3'
_cell_volume   240.95
_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  0.29  1.0
  Si  Si1  3  0.0  0.0  0.0  1.0
  Te  Te2  3  0.0  0.0  0.86  1.0
  Se  Se3  3  0.0  0.0  0.58  1.0

Ti Si Te Se
Ti Si Te Se 0 3 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 o + + 0 1 + o + 0 1 + + o 0 1 + + + 1 2 o o o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 - o o 
TiSiTeSe crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 11-coordinate geometry to four equivalent Si(1), three equivalent Te(1), and four equivalent Se(1) atoms. There are three shorter (2.85 Å) and one longer (3.41 Å) Ti(1)-Si(1) bond length. All Ti(1)-Te(1) bond lengths are 3.00 Å. There are three shorter (2.85 Å) and one longer (3.41 Å) Ti(1)-Se(1) bond length. Si(1) is bonded in a single-bond geometry to four equivalent Ti(1), one Te(1), and three equivalent Se(1) atoms. The Si(1)-Te(1) bond length is 1.62 Å. All Si(1)-Se(1) bond lengths are 3.00 Å. Te(1) is bonded in a single-bond geometry to three equivalent Ti(1), one Si(1), and three equivalent Se(1) atoms. All Te(1)-Se(1) bond lengths are 2.85 Å. Se(1) is bonded in a 10-coordinate geometry to four equivalent Ti(1), three equivalent Si(1), and three equivalent Te(1) atoms.