data_[Na6Hg2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.8455]
_cell_length_b [10.5276]
_cell_length_c [9.1743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Na3HgBr4]
_chemical_formula_sum '[Na6 Hg2 Br8]'
_cell_volume [564.5743]
_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  0.0000  0.2451  0.6625  1.0
  Na  Na1  2  0.0000  0.5000  0.1722  1.0
  Hg  Hg2  2  0.0000  0.0000  0.1683  1.0
  Br  Br3  4  0.0000  0.2649  0.3429  1.0
  Br  Br4  2  0.0000  0.0000  0.8186  1.0
  Br  Br5  2  0.0000  0.5000  0.8332  1.0
]