data_Cd2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   98.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2HgTe
_chemical_formula_sum   'Cd2 Hg1 Te1'
_cell_volume   112.42
_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  0.74  0.07  0.77  1.0
  Cd  Cd1  1  0.63  0.0  0.85  1.0
  Hg  Hg2  1  0.36  0.07  0.71  1.0
  Te  Te3  1  0.86  0.0  0.78  1.0

data_Cd2HgTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2HgTe
_chemical_formula_sum   'Cd2 Hg1 Te1'
_cell_volume   112.42
_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  0.26  0.23  0.93  1.0
  Cd  Cd1  1  0.37  0.15  0.0  1.0
  Hg  Hg2  1  0.64  0.29  0.93  1.0
  Te  Te3  1  0.14  0.22  0.0  1.0

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