data_HfZrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   3.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrCl2
_chemical_formula_sum   'Hf1 Zr1 Cl2'
_cell_volume   73.59
_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  0.1  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.55  0.92  0.55  1.0
  Cl  Cl1  1  0.55  0.08  0.55  1.0

data_HfZrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   102.17
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrCl2
_chemical_formula_sum   'Hf1 Zr1 Cl2'
_cell_volume   73.59
_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  -0.0  0.1  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.55  0.55  0.08  1.0
  Cl  Cl3  1  0.55  0.55  0.92  1.0

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