data_Zn2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   3.97
_cell_angle_alpha   106.28
_cell_angle_beta   106.28
_cell_angle_gamma   33.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2HgTe
_chemical_formula_sum   'Zn2 Hg1 Te1'
_cell_volume   95.21
_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  Zn2  1  0.67  0.0  0.71  1.0
  Zn  Zn3  1  0.46  0.0  0.91  1.0
  Hg  Hg0  1  0.02  0.0  0.86  1.0
  Te  Te1  1  0.05  0.0  0.01  1.0

data_Zn2HgTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.97
_cell_length_c   6.71
_cell_angle_alpha   106.28
_cell_angle_beta   106.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2HgTe
_chemical_formula_sum   'Zn2 Hg1 Te1'
_cell_volume   95.21
_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  0.0  0.71  0.67  1.0
  Zn  Zn1  1  0.0  0.91  0.46  1.0
  Hg  Hg2  1  0.0  0.86  0.02  1.0
  Te  Te3  1  0.0  0.01  0.05  1.0

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