data_[Ba18Hg3P3Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  P  2.1900  1.0000  0.5500
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.2830]
_cell_length_b [8.2830]
_cell_length_c [23.2817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba6HgPAu2]
_chemical_formula_sum '[Ba18 Hg3 P3 Au6]'
_cell_volume [1383.3113]
_cell_formula_units_Z [3]
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  9  0.0035  0.3259  0.7468  1
  Ba  Ba1  9  0.0155  0.7046  0.5867  1
  Hg  Hg2  3  0.0000  0.0000  0.1744  1
  P  P3  3  0.0000  0.0000  0.6739  1
  Au  Au4  3  0.0000  0.0000  0.4903  1
  Au  Au5  3  0.0000  0.0000  0.9996  1
]