data_[P1Pb1Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Pb  2.3300  1.8000  1.1225
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.4264]
_cell_length_b [4.6768]
_cell_length_c [4.5984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [PPbAu2]
_chemical_formula_sum '[P1 Pb1 Au2]'
_cell_volume [95.0324]
_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  0.3100  0.0000  0.5324  1
  Pb  Pb1  1  0.7643  0.5000  0.2328  1
  Au  Au2  1  0.1363  0.0000  0.0296  1
  Au  Au3  1  0.2895  0.5000  0.7052  1
]