data_HfCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   7.32
_cell_length_c   26.92
_cell_angle_alpha   90.0
_cell_angle_beta   108.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCl4
_chemical_formula_sum   'Hf2 Cl8'
_cell_volume   1162.16
_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
  Hf  Hf0  1  0.75  0.67  0.13  1.0
  Hf  Hf1  1  0.25  0.33  0.13  1.0
  Cl  Cl2  1  0.52  0.87  0.07  1.0
  Cl  Cl3  1  0.51  0.39  0.08  1.0
  Cl  Cl4  1  0.02  0.13  0.07  1.0
  Cl  Cl5  1  0.01  0.61  0.08  1.0
  Cl  Cl6  1  0.99  0.39  0.18  1.0
  Cl  Cl7  1  0.98  0.87  0.19  1.0
  Cl  Cl8  1  0.49  0.61  0.18  1.0
  Cl  Cl9  1  0.48  0.13  0.19  1.0

Hf Hf Cl Cl Cl Cl Cl Cl Cl Cl 0 3 o o o 0 8 o o o 0 2 o o o 0 5 + o o 0 6 o o o 0 7 o o o 1 4 o o o 1 5 o o o 1 6 - o o 1 9 o o o 1 3 o o o 1 8 o o o 
data_HfCl4
_symmetry_space_group_name_H-M   P2/c
_cell_length_a   25.66
_cell_length_b   7.32
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   94.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   13
_chemical_formula_structural   HfCl4
_chemical_formula_sum   'Hf2 Cl8'
_cell_volume   1162.16
_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, y, -z+1/2'
  4  'x, -y, z+1/2'
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  2  0.0  0.33  0.25  1.0
  Cl  Cl1  4  0.05  0.39  0.94  1.0
  Cl  Cl2  4  0.06  0.13  0.42  1.0

Hf Hf Cl Cl Cl Cl Cl Cl Cl Cl