data_HgGeTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   144.54
_cell_angle_beta   137.99
_cell_angle_gamma   56.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGeTe2
_chemical_formula_sum   'Hg1 Ge1 Te2'
_cell_volume   109.15
_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  0.0  0.8  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.0  0.0  0.27  1.0
  Te  Te3  1  0.0  0.35  0.53  1.0

data_HgGeTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.71
_cell_length_c   6.57
_cell_angle_alpha   111.0
_cell_angle_beta   107.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGeTe2
_chemical_formula_sum   'Hg1 Ge1 Te2'
_cell_volume   109.15
_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  0.2  0.2  0.2  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.47  0.82  0.82  1.0
  Te  Te3  1  0.73  0.73  0.73  1.0

Hg Ge Te Te