data_[Na4Tl16Hg6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/m]
_cell_length_a [13.8192]
_cell_length_b [8.8787]
_cell_length_c [6.7285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Tl8Hg3]
_chemical_formula_sum '[Na4 Tl16 Hg6]'
_cell_volume [815.6636]
_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
[
  Na  Na0  4  0.1898  0.0000  0.2601  1.0
  Tl  Tl1  8  0.1166  0.3135  0.4354  1.0
  Tl  Tl2  4  0.0899  0.5000  0.8721  1.0
  Tl  Tl3  4  0.2033  0.0000  0.7842  1.0
  Hg  Hg4  4  0.0000  0.1767  0.0000  1.0
  Hg  Hg5  2  0.0000  0.0000  0.5000  1.0
]