data_NiPAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   131.78
_cell_angle_beta   131.78
_cell_angle_gamma   70.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPAu2
_chemical_formula_sum   'Ni1 P1 Au2'
_cell_volume   62.22
_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  0.0  0.98  0.98  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.98  0.0  0.98  1.0
  Au  Au1  1  0.0  0.0  0.96  1.0

data_NiPAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   4.85
_cell_angle_alpha   114.11
_cell_angle_beta   114.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPAu2
_chemical_formula_sum   'Ni1 P1 Au2'
_cell_volume   62.22
_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  0.98  0.0  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.02  0.0  0.0  1.0
  Au  Au3  1  0.04  0.0  0.04  1.0

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