data_ZnHgTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   7.87
_cell_angle_alpha   102.65
_cell_angle_beta   102.65
_cell_angle_gamma   60.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnHgTe2
_chemical_formula_sum   'Zn1 Hg1 Te2'
_cell_volume   134.81
_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
  Zn  Zn3  1  0.77  0.0  0.93  1.0
  Hg  Hg0  1  0.67  0.0  0.84  1.0
  Te  Te1  1  0.05  0.0  0.82  1.0
  Te  Te2  1  0.35  0.0  0.82  1.0

data_ZnHgTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   7.87
_cell_angle_alpha   77.35
_cell_angle_beta   77.35
_cell_angle_gamma   60.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnHgTe2
_chemical_formula_sum   'Zn1 Hg1 Te2'
_cell_volume   134.81
_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
  Zn  Zn0  1  0.23  0.0  0.93  1.0
  Hg  Hg1  1  0.33  0.0  0.84  1.0
  Te  Te2  1  0.65  0.0  0.82  1.0
  Te  Te3  1  0.95  0.0  0.82  1.0

Zn Hg Te Te
Zn Hg Te Te 0 1 o o o 1 3 o o o 2 3 o o o 