data_TiIn2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   131.87
_cell_angle_beta   131.87
_cell_angle_gamma   70.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn2Te
_chemical_formula_sum   'Ti1 In2 Te1'
_cell_volume   94.6
_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  0.0  0.0  0.0  1.0
  In  In0  1  0.28  0.0  0.28  1.0
  In  In1  1  0.0  0.0  0.56  1.0
  Te  Te2  1  0.0  0.28  0.28  1.0

data_TiIn2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   5.58
_cell_angle_alpha   114.06
_cell_angle_beta   114.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn2Te
_chemical_formula_sum   'Ti1 In2 Te1'
_cell_volume   94.6
_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
  In  In1  1  0.28  0.0  0.0  1.0
  In  In2  1  0.56  0.56  0.56  1.0
  Te  Te3  1  0.0  0.28  0.0  1.0

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