data_[Ba12Na6Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [11.4624]
_cell_length_b [13.8237]
_cell_length_c [6.5139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Ba6Na3Hg]
_chemical_formula_sum '[Ba12 Na6 Hg2]'
_cell_volume [1032.1432]
_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  4  0.0101  0.7606  0.0000  1.0
  Ba  Ba1  4  0.1496  0.9233  0.5000  1.0
  Ba  Ba2  4  0.1929  0.5748  0.5000  1.0
  Na  Na3  4  0.1588  0.2626  0.5000  1.0
  Na  Na4  2  0.0000  0.5000  0.0000  1.0
  Hg  Hg5  2  0.0000  0.0000  0.0000  1.0
]