data_HgGeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.53
_cell_length_b   11.53
_cell_length_c   11.53
_cell_angle_alpha   19.52
_cell_angle_beta   19.52
_cell_angle_gamma   19.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGeCl2
_chemical_formula_sum   'Hg1 Ge1 Cl2'
_cell_volume   149.63
_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  Hg3  1  0.0  0.0  0.96  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.82  1.0
  Cl  Cl1  1  0.0  0.0  0.1  1.0

data_HgGeCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.77
_cell_length_b   3.91
_cell_length_c   11.53
_cell_angle_alpha   90.0
_cell_angle_beta   101.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgGeCl2
_chemical_formula_sum   'Hg2 Ge2 Cl4'
_cell_volume   299.26
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.04  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  Cl  Cl2  2  0.0  0.0  0.18  1.0
  Cl  Cl3  2  0.0  0.0  0.9  1.0

Hg Ge Cl Cl
Hg Ge Cl Cl 0 1 o o + 0 2 o o o 1 3 o o o 