data_HfAsCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   7.52
_cell_length_c   7.52
_cell_angle_alpha   31.22
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAsCl2
_chemical_formula_sum   'Hf1 As1 Cl2'
_cell_volume   104.07
_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  0.77  0.0  0.88  1.0
  As  As0  1  0.0  0.0  0.61  1.0
  Cl  Cl1  1  0.77  0.0  0.45  1.0
  Cl  Cl2  1  0.0  0.0  0.84  1.0

data_HfAsCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.05
_cell_length_c   7.52
_cell_angle_alpha   105.61
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAsCl2
_chemical_formula_sum   'Hf1 As1 Cl2'
_cell_volume   104.07
_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  0.23  0.88  0.88  1.0
  As  As1  1  0.0  0.61  0.61  1.0
  Cl  Cl2  1  0.0  0.84  0.84  1.0
  Cl  Cl3  1  0.23  0.45  0.45  1.0

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