data_NiPbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.99
_cell_angle_alpha   105.0
_cell_angle_beta   105.0
_cell_angle_gamma   42.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPbAu2
_chemical_formula_sum   'Ni1 Pb1 Au2'
_cell_volume   77.14
_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  Ni2  1  0.84  0.0  0.53  1.0
  Pb  Pb3  1  0.52  0.0  0.33  1.0
  Au  Au0  1  0.64  0.0  0.62  1.0
  Au  Au1  1  0.14  0.0  0.51  1.0

data_NiPbAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.86
_cell_length_c   4.99
_cell_angle_alpha   105.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPbAu2
_chemical_formula_sum   'Ni1 Pb1 Au2'
_cell_volume   77.14
_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  0.16  0.47  1.0
  Pb  Pb1  1  0.0  0.48  0.67  1.0
  Au  Au2  1  0.0  0.36  0.38  1.0
  Au  Au3  1  0.0  0.86  0.49  1.0

Ni Pb Au Au
Ni Pb Au Au 0 2 o o o 0 3 + o o 0 1 o o o 1 2 o o o 