data_NiAuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.1
_cell_length_c   8.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAuCl2
_chemical_formula_sum   'Ni1 Au1 Cl2'
_cell_volume   80.02
_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
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.56  0.0  0.04  1.0
  Cl  Cl1  1  0.81  0.55  0.57  1.0
  Cl  Cl2  1  0.31  0.55  0.52  1.0

data_NiAuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.2
_cell_length_c   8.09
_cell_angle_alpha   90.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAuCl2
_chemical_formula_sum   'Ni1 Au1 Cl2'
_cell_volume   80.02
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.44  0.96  1.0
  Cl  Cl2  1  0.45  0.19  0.43  1.0
  Cl  Cl3  1  0.45  0.69  0.48  1.0

Ni Au Cl Cl
Ni Au Cl Cl 0 1 - o o 2 3 o o o 2 3 + o o 