data_[P1Ir1Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.0785]
_cell_length_b [5.0243]
_cell_length_c [4.3336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [PIrAu2]
_chemical_formula_sum '[P1 Ir1 Au2]'
_cell_volume [67.0024]
_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  0.5000  0.5000  0.0000  1
  Ir  Ir1  1  0.0000  0.5000  0.5000  1
  Au  Au2  2  0.2536  0.0000  0.2493  1
]