data_LiNi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   2.64
_cell_angle_alpha   103.71
_cell_angle_beta   103.71
_cell_angle_gamma   120.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Au
_chemical_formula_sum   'Li1 Ni2 Au1'
_cell_volume   52.13
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.63  0.23  0.16  1.0
  Ni  Ni3  1  0.63  0.77  0.16  1.0
  Au  Au0  1  0.52  0.0  0.0  1.0

data_LiNi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   4.43
_cell_length_c   5.12
_cell_angle_alpha   114.84
_cell_angle_beta   103.71
_cell_angle_gamma   92.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Au
_chemical_formula_sum   'Li1 Ni2 Au1'
_cell_volume   52.13
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.39  0.23  0.85  1.0
  Ni  Ni2  1  0.93  0.77  0.4  1.0
  Au  Au3  1  0.0  0.0  0.52  1.0

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