data_Ti4Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.0
_cell_length_b   8.0
_cell_length_c   8.0
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Te
_chemical_formula_sum   'Ti16 Te4'
_cell_volume   394.83
_cell_formula_units_Z   4
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  Ti4  1  0.1  0.1  0.1  1.0
  Ti  Ti5  1  0.48  0.52  0.52  1.0
  Ti  Ti6  1  0.52  0.48  0.52  1.0
  Ti  Ti7  1  0.52  0.52  0.48  1.0
  Ti  Ti8  1  0.0  0.0  0.93  1.0
  Ti  Ti9  1  0.0  0.0  0.32  1.0
  Ti  Ti10  1  0.0  0.93  0.0  1.0
  Ti  Ti11  1  0.0  0.32  0.0  1.0
  Ti  Ti12  1  0.93  0.0  0.0  1.0
  Ti  Ti13  1  0.32  0.0  0.0  1.0
  Ti  Ti14  1  0.62  0.0  0.31  1.0
  Ti  Ti15  1  0.0  0.62  0.31  1.0
  Ti  Ti16  1  0.0  0.31  0.62  1.0
  Ti  Ti17  1  0.62  0.31  0.0  1.0
  Ti  Ti18  1  0.31  0.62  0.0  1.0
  Ti  Ti19  1  0.31  0.0  0.62  1.0
  Te  Te0  1  0.52  0.52  0.52  1.0
  Te  Te1  1  0.9  0.1  0.1  1.0
  Te  Te2  1  0.1  0.9  0.1  1.0
  Te  Te3  1  0.1  0.1  0.9  1.0

data_Ti4Te
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.07
_cell_length_b   13.07
_cell_length_c   8.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti4Te
_chemical_formula_sum   'Ti48 Te12'
_cell_volume   1184.5
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.0  0.31  0.31  1.0
  Ti  Ti1  9  0.01  0.03  0.51  1.0
  Ti  Ti2  9  0.02  0.05  0.98  1.0
  Ti  Ti3  9  0.21  0.11  0.11  1.0
  Ti  Ti4  3  0.0  0.0  0.1  1.0
  Te  Te5  9  0.07  0.14  0.03  1.0
  Te  Te6  3  0.0  0.0  0.52  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Te Te Te Te
Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Te Te Te Te 0 4 o o - 0 6 o - o 0 8 - o o 0 5 o o o 0 7 o o o 0 9 o o o 1 16 o o o 2 16 o o o 3 16 o o o 4 8 - o + 4 6 o - + 4 19 o o o 4 7 o o + 4 9 o o + 5 17 - o o 5 8 - o o 5 18 o - o 5 6 o - o 5 10 - o o 5 11 o - o 5 12 o o o 5 15 o o o 6 8 - + o 6 18 o o o 6 9 o + o 7 19 o o - 7 17 - o o 7 8 - o o 7 11 o o o 7 12 o o - 7 13 - o o 7 14 o o o 8 17 o o o 9 18 o - o 9 19 o o - 9 10 o o o 9 13 o o o 9 14 o - o 9 15 o o - 10 14 o - o 10 17 o o o 10 12 + o o 11 13 - o o 11 18 o o o 11 15 o + o 12 19 o o o 12 14 o o + 13 15 o o - 13 17 o o o 14 18 o o o 15 19 o o o 