data_HfCuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   6.89
_cell_angle_alpha   154.42
_cell_angle_beta   140.27
_cell_angle_gamma   47.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuCl2
_chemical_formula_sum   'Hf1 Cu1 Cl2'
_cell_volume   89.88
_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  0.34  0.22  1.0
  Cu  Cu2  1  0.0  0.0  0.3  1.0
  Cl  Cl0  1  0.0  0.0  0.61  1.0
  Cl  Cl1  1  0.52  0.0  0.05  1.0

data_HfCuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.68
_cell_length_c   6.89
_cell_angle_alpha   109.87
_cell_angle_beta   102.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuCl2
_chemical_formula_sum   'Hf1 Cu1 Cl2'
_cell_volume   89.88
_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  0.66  0.88  0.88  1.0
  Cu  Cu1  1  0.0  0.3  0.3  1.0
  Cl  Cl2  1  0.0  0.05  0.53  1.0
  Cl  Cl3  1  0.0  0.61  0.61  1.0

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