data_HfCu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   5.15
_cell_angle_alpha   101.64
_cell_angle_beta   101.64
_cell_angle_gamma   38.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCu2Cl
_chemical_formula_sum   'Hf1 Cu2 Cl1'
_cell_volume   65.78
_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  0.39  1.0
  Cu  Cu1  1  0.49  0.0  0.67  1.0
  Cu  Cu2  1  0.29  0.0  0.06  1.0
  Cl  Cl0  1  0.18  0.0  0.46  1.0

data_HfCu2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.56
_cell_length_c   5.15
_cell_angle_alpha   101.64
_cell_angle_beta   90.0
_cell_angle_gamma   109.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCu2Cl
_chemical_formula_sum   'Hf1 Cu2 Cl1'
_cell_volume   65.78
_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  0.23  0.61  1.0
  Cu  Cu1  1  0.0  0.51  0.33  1.0
  Cu  Cu2  1  0.0  0.71  0.94  1.0
  Cl  Cl3  1  0.0  0.82  0.54  1.0

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