data_HfCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69
_cell_length_b   8.69
_cell_length_c   8.69
_cell_angle_alpha   157.11
_cell_angle_beta   157.11
_cell_angle_gamma   32.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCl4
_chemical_formula_sum   'Hf1 Cl4'
_cell_volume   99.08
_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  Hf4  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.72  0.0  0.17  1.0
  Cl  Cl1  1  0.0  0.72  0.17  1.0
  Cl  Cl2  1  0.0  0.0  0.77  1.0
  Cl  Cl3  1  0.0  0.0  0.9  1.0

data_HfCl4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   106.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfCl4
_chemical_formula_sum   'Hf2 Cl8'
_cell_volume   198.16
_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+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
  Hf  Hf0  2  0.0  0.0  0.0  1.0
  Cl  Cl1  4  0.31  0.14  0.44  1.0
  Cl  Cl2  2  0.27  0.5  0.77  1.0
  Cl  Cl3  2  0.4  0.5  0.9  1.0

Hf Cl Cl Cl Cl
Hf Cl Cl Cl Cl 0 4 o o - 1 2 + - o 3 4 o o o 