data_TiTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.44
_cell_length_b   13.44
_cell_length_c   13.44
_cell_angle_alpha   161.74
_cell_angle_beta   161.74
_cell_angle_gamma   25.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTe3
_chemical_formula_sum   'Ti2 Te6'
_cell_volume   238.07
_cell_formula_units_Z   2
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  Ti6  1  0.0  0.0  0.76  1.0
  Ti  Ti7  1  0.0  0.0  0.43  1.0
  Te  Te0  1  0.0  0.13  0.0  1.0
  Te  Te1  1  0.13  0.0  0.0  1.0
  Te  Te2  1  0.13  0.0  0.55  1.0
  Te  Te3  1  0.0  0.13  0.55  1.0
  Te  Te4  1  0.0  0.0  0.63  1.0
  Te  Te5  1  0.0  0.0  0.57  1.0

data_TiTe3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   13.44
_cell_angle_alpha   90.0
_cell_angle_beta   102.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiTe3
_chemical_formula_sum   'Ti4 Te12'
_cell_volume   476.14
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Ti0  2  0.0  0.0  0.24  1.0
  Ti  Ti1  2  0.0  0.0  0.57  1.0
  Te  Te2  4  0.07  0.07  0.13  1.0
  Te  Te3  4  0.07  0.07  0.58  1.0
  Te  Te4  2  0.0  0.0  0.37  1.0
  Te  Te5  2  0.0  0.0  0.43  1.0

Ti Ti Te Te Te Te Te Te
Ti Ti Te Te Te Te Te Te 0 2 o o + 0 6 o o o 0 3 o o + 1 5 o o o 1 4 o o o 2 3 o o o 6 7 o o o 