data_KNiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   3.61
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNiAu2
_chemical_formula_sum   'K1 Ni1 Au2'
_cell_volume   82.29
_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
  K  K2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.96  1.0
  Au  Au0  1  0.44  0.81  0.39  1.0
  Au  Au1  1  0.44  0.81  0.52  1.0

data_KNiAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   3.61
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNiAu2
_chemical_formula_sum   'K1 Ni1 Au2'
_cell_volume   82.29
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.96  1.0
  Au  Au2  1  0.44  0.81  0.39  1.0
  Au  Au3  1  0.44  0.81  0.52  1.0

K Ni Au Au
K Ni Au Au 0 1 o o - 2 3 o o o 