data_HfAgCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAgCl2
_chemical_formula_sum   'Hf1 Ag1 Cl2'
_cell_volume   83.99
_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  0.25  0.0  0.96  1.0
  Ag  Ag0  1  0.0  0.0  0.08  1.0
  Cl  Cl1  1  0.25  0.0  0.54  1.0
  Cl  Cl2  1  0.0  0.0  0.54  1.0

data_HfAgCl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   HfAgCl2
_chemical_formula_sum   'Hf1 Ag1 Cl2'
_cell_volume   84.02
_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  0.25  0.0  0.96  1.0
  Ag  Ag1  1  0.0  0.0  0.08  1.0
  Cl  Cl2  1  0.0  0.0  0.54  1.0
  Cl  Cl3  1  0.25  0.0  0.54  1.0

Hf Ag Cl Cl
Hf Ag Cl Cl 0 1 o o + 2 3 o o o 