data_[Ba16P10Au2]
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 [I-4]
_cell_length_a [9.9434]
_cell_length_b [9.9434]
_cell_length_c [9.8289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ba8P5Au]
_chemical_formula_sum '[Ba16 P10 Au2]'
_cell_volume [971.7856]
_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  8  0.0610  0.3076  0.5665  1
  Ba  Ba1  8  0.0780  0.1696  0.1877  1
  P  P2  8  0.1321  0.2430  0.8738  1
  P  P3  2  0.0000  0.0000  0.5000  1
  Au  Au4  2  0.0000  0.5000  0.2500  1
]