data_HfCdTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.67
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   91.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCdTe2
_chemical_formula_sum   'Hf1 Cd1 Te2'
_cell_volume   98.94
_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
  Hf  Hf1  1  0.87  0.0  0.69  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.71  0.83  0.32  1.0
  Te  Te3  1  0.7  0.83  0.05  1.0

data_HfCdTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.67
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   91.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCdTe2
_chemical_formula_sum   'Hf1 Cd1 Te2'
_cell_volume   98.94
_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
  Hf  Hf0  1  0.87  0.0  0.69  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.7  0.83  0.05  1.0
  Te  Te3  1  0.71  0.83  0.32  1.0

Hf Cd Te Te
Hf Cd Te Te 0 2 o - o 0 3 o - + 0 1 + o + 1 3 - - o 2 3 o o o 