data_P2IrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P2IrAu
_chemical_formula_sum   'P2 Ir1 Au1'
_cell_volume   63.88
_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  P2  1  0.46  0.46  0.55  1.0
  P  P3  1  0.46  0.46  0.94  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.74  1.0

data_P2IrAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   P2IrAu
_chemical_formula_sum   'P4 Ir2 Au2'
_cell_volume   127.76
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.46  0.0  0.55  1.0
  P  P1  2  0.46  0.0  0.94  1.0
  Ir  Ir2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.74  1.0

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