data_[Ba2Na1Tl3Hg4]
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
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [5.0245]
_cell_length_b [5.0245]
_cell_length_c [13.2788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ba2NaTl3Hg4]
_chemical_formula_sum '[Ba2 Na1 Tl3 Hg4]'
_cell_volume [335.2258]
_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  2  0.0000  0.5000  0.7787  1.0
  Na  Na1  1  0.5000  0.5000  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.1281  1.0
  Tl  Tl3  1  0.0000  0.0000  0.5000  1.0
  Hg  Hg4  2  0.0000  0.5000  0.3594  1.0
  Hg  Hg5  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg6  1  0.5000  0.5000  0.0000  1.0
]