data_Ti3Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Te
_chemical_formula_sum   'Ti3 Te1'
_cell_volume   77.36
_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  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.63  0.94  0.26  1.0
  Ti  Ti3  1  0.63  0.94  0.14  1.0
  Te  Te0  1  0.0  0.0  0.2  1.0

data_Ti3Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Te
_chemical_formula_sum   'Ti3 Te1'
_cell_volume   77.36
_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  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.63  0.94  0.14  1.0
  Ti  Ti2  1  0.63  0.94  0.26  1.0
  Te  Te3  1  0.0  0.0  0.2  1.0

Ti Ti Ti Te
Ti Ti Ti Te 0 2 - - o 0 3 o o o 1 2 o o o 1 3 + + o 2 3 + + o 