data_[Ba1Na4Hg5]
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 [P4/mmm]
_cell_length_a [3.9535]
_cell_length_b [3.9535]
_cell_length_c [18.0525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaNa4Hg5]
_chemical_formula_sum '[Ba1 Na4 Hg5]'
_cell_volume [282.1628]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.0000  1
  Na  Na1  2  0.0000  0.0000  0.2155  1
  Na  Na2  2  0.0000  0.0000  0.4059  1
  Hg  Hg3  2  0.5000  0.5000  0.1232  1
  Hg  Hg4  2  0.5000  0.5000  0.3108  1
  Hg  Hg5  1  0.5000  0.5000  0.5000  1
]