data_Ni2PAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   134.39
_cell_angle_beta   134.39
_cell_angle_gamma   66.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2PAu
_chemical_formula_sum   'Ni2 P1 Au1'
_cell_volume   52.87
_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  Ni1  1  0.0  0.0  0.95  1.0
  Ni  Ni2  1  0.0  0.83  0.97  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.83  0.0  0.97  1.0

data_Ni2PAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   4.72
_cell_angle_alpha   112.81
_cell_angle_beta   112.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2PAu
_chemical_formula_sum   'Ni2 P1 Au1'
_cell_volume   52.87
_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  0.05  0.0  0.05  1.0
  Ni  Ni1  1  0.86  0.83  0.86  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.03  0.0  0.86  1.0

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