data_[Ba4P2Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.1066]
_cell_length_b [4.4833]
_cell_length_c [4.8545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3956]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2PAu]
_chemical_formula_sum '[Ba4 P2 Au2]'
_cell_volume [263.4796]
_cell_formula_units_Z [2]
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
[
  Ba  Ba0  2  0.2566  0.0000  0.3724  1.0
  Ba  Ba1  2  0.4919  0.5000  0.8786  1.0
  P  P2  2  0.0442  0.5000  0.3811  1.0
  Au  Au3  2  0.2072  0.5000  0.8680  1.0
]