data_HgGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   56.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGe2
_chemical_formula_sum   'Hg2 Ge4'
_cell_volume   140.67
_cell_formula_units_Z   2
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  Hg4  1  0.96  0.7  0.32  1.0
  Hg  Hg5  1  0.96  0.3  0.96  1.0
  Ge  Ge0  1  0.79  0.32  0.32  1.0
  Ge  Ge1  1  0.14  0.68  0.96  1.0
  Ge  Ge2  1  0.14  0.32  0.32  1.0
  Ge  Ge3  1  0.79  0.68  0.96  1.0

data_HgGe2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.28
_cell_length_b   5.37
_cell_length_c   5.64
_cell_angle_alpha   118.41
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HgGe2
_chemical_formula_sum   'Hg2 Ge4'
_cell_volume   140.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.32  0.3  0.3  1.0
  Ge  Ge1  2  0.32  0.68  0.5  1.0
  Ge  Ge2  2  0.32  0.68  0.86  1.0

Hg Hg Ge Ge Ge Ge