data_HfGeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   11.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGeCl2
_chemical_formula_sum   'Hf1 Ge1 Cl2'
_cell_volume   101.91
_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
  Hf  Hf3  1  0.0  0.0  0.59  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.55  0.0  0.59  1.0
  Cl  Cl1  1  0.55  0.0  0.58  1.0

data_HfGeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.33
_cell_length_c   11.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGeCl2
_chemical_formula_sum   'Hf1 Ge1 Cl2'
_cell_volume   101.91
_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
  Hf  Hf0  1  0.0  0.0  0.59  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.55  0.58  1.0
  Cl  Cl3  1  0.0  0.55  0.59  1.0

Hf Ge Cl Cl
Hf Ge Cl Cl 0 3 - o o 0 2 - o o 1 1 + + o 1 1 o + o 1 1 + o o 2 3 o o o 