data_TiCdTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   3.66
_cell_angle_alpha   96.56
_cell_angle_beta   96.56
_cell_angle_gamma   90.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdTe2
_chemical_formula_sum   'Ti1 Cd1 Te2'
_cell_volume   95.62
_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
  Cd  Cd0  1  0.62  0.0  0.0  1.0
  Te  Te1  1  0.51  0.17  0.8  1.0
  Te  Te2  1  0.51  0.83  0.8  1.0

data_TiCdTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   90.72
_cell_angle_beta   96.56
_cell_angle_gamma   96.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdTe2
_chemical_formula_sum   'Ti1 Cd1 Te2'
_cell_volume   95.62
_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
  Cd  Cd1  1  0.0  0.62  0.0  1.0
  Te  Te2  1  0.8  0.51  0.17  1.0
  Te  Te3  1  0.8  0.51  0.83  1.0

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