data_Hf2AuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   6.22
_cell_angle_alpha   99.46
_cell_angle_beta   99.46
_cell_angle_gamma   42.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AuCl
_chemical_formula_sum   'Hf2 Au1 Cl1'
_cell_volume   78.84
_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  0.83  0.0  0.48  1.0
  Hf  Hf3  1  0.21  0.0  0.64  1.0
  Au  Au0  1  0.52  0.0  0.06  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Hf2AuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.37
_cell_length_c   6.22
_cell_angle_alpha   99.46
_cell_angle_beta   90.0
_cell_angle_gamma   111.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AuCl
_chemical_formula_sum   'Hf2 Au1 Cl1'
_cell_volume   78.84
_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  0.17  0.52  1.0
  Hf  Hf1  1  0.0  0.79  0.36  1.0
  Au  Au2  1  0.0  0.48  0.94  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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