data_HfCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCl2
_chemical_formula_sum   'Hf1 Cl2'
_cell_volume   60.02
_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  Hf2  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.39  0.38  0.52  1.0
  Cl  Cl1  1  0.0  0.76  0.52  1.0

data_HfCl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.78
_cell_length_b   3.03
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   HfCl2
_chemical_formula_sum   'Hf1 Cl2'
_cell_volume   60.02
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.5  0.76  1.0
  Cl  Cl2  1  0.39  0.5  0.38  1.0

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