data_PIrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   6.55
_cell_angle_alpha   153.54
_cell_angle_beta   146.84
_cell_angle_gamma   42.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIrAu2
_chemical_formula_sum   'P1 Ir1 Au2'
_cell_volume   68.23
_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
  P  P3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.09  1.0
  Au  Au0  1  0.0  0.87  0.84  1.0
  Au  Au1  1  0.5  0.0  0.26  1.0

data_PIrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.74
_cell_length_c   6.55
_cell_angle_alpha   106.58
_cell_angle_beta   103.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIrAu2
_chemical_formula_sum   'P1 Ir1 Au2'
_cell_volume   68.23
_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
  P  P0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.91  0.91  0.91  1.0
  Au  Au2  1  0.16  0.03  0.03  1.0
  Au  Au3  1  0.24  0.74  0.24  1.0

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