data_NiAuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   150.22
_cell_angle_beta   137.5
_cell_angle_gamma   52.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAuCl2
_chemical_formula_sum   'Ni1 Au1 Cl2'
_cell_volume   81.74
_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  0.26  1.0
  Au  Au0  1  0.0  0.27  0.75  1.0
  Cl  Cl1  1  0.0  0.0  0.52  1.0
  Cl  Cl2  1  0.61  0.0  0.69  1.0

data_NiAuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.54
_cell_length_c   6.26
_cell_angle_alpha   111.25
_cell_angle_beta   104.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAuCl2
_chemical_formula_sum   'Ni1 Au1 Cl2'
_cell_volume   81.74
_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  0.74  0.74  0.74  1.0
  Au  Au1  1  0.25  0.52  0.52  1.0
  Cl  Cl2  1  0.48  0.48  0.48  1.0
  Cl  Cl3  1  0.92  0.31  0.92  1.0

Ni Au Cl Cl