data_CdHgTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   4.44
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdHgTe2
_chemical_formula_sum   'Cd1 Hg1 Te2'
_cell_volume   107.01
_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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.42  1.0
  Te  Te2  1  0.76  0.22  0.36  1.0
  Te  Te3  1  0.76  0.22  0.49  1.0

data_CdHgTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.44
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdHgTe2
_chemical_formula_sum   'Cd1 Hg1 Te2'
_cell_volume   107.01
_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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.42  1.0
  Te  Te2  1  0.76  0.22  0.36  1.0
  Te  Te3  1  0.76  0.22  0.49  1.0

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