data_PIrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   139.16
_cell_angle_beta   139.16
_cell_angle_gamma   59.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIrAu2
_chemical_formula_sum   'P1 Ir1 Au2'
_cell_volume   66.25
_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  0.69  1.0
  Au  Au0  1  0.88  0.0  0.34  1.0
  Au  Au1  1  0.0  0.88  0.34  1.0

data_PIrAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   119.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PIrAu2
_chemical_formula_sum   'P2 Ir2 Au4'
_cell_volume   132.5
_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  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.0  0.31  1.0
  Au  Au2  4  0.44  0.44  0.54  1.0

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