data_Hg2GeTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   147.36
_cell_angle_beta   140.03
_cell_angle_gamma   52.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2GeTe
_chemical_formula_sum   'Hg2 Ge1 Te1'
_cell_volume   114.1
_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
  Hg  Hg1  1  0.0  0.36  0.54  1.0
  Hg  Hg2  1  0.0  0.0  0.4  1.0
  Ge  Ge0  1  0.0  0.0  0.92  1.0
  Te  Te3  1  0.0  0.36  0.75  1.0

data_Hg2GeTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   4.73
_cell_length_c   6.92
_cell_angle_alpha   109.98
_cell_angle_beta   106.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2GeTe
_chemical_formula_sum   'Hg2 Ge1 Te1'
_cell_volume   114.1
_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
  Hg  Hg0  1  0.0  0.4  0.4  1.0
  Hg  Hg1  1  0.64  0.18  0.18  1.0
  Ge  Ge2  1  0.0  0.92  0.92  1.0
  Te  Te3  1  0.64  0.38  0.38  1.0

Hg Hg Ge Te