data_[Na2Hg4Br12]
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 [P2_1/c]
_cell_length_a [11.9043]
_cell_length_b [4.3636]
_cell_length_c [15.7369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na(HgBr3)2]
_chemical_formula_sum '[Na2 Hg4 Br12]'
_cell_volume [654.4090]
_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  2  0.5000  0.0000  0.5000  1.0
  Hg  Hg1  4  0.2744  0.5021  0.2370  1.0
  Br  Br2  4  0.1402  0.0940  0.5345  1.0
  Br  Br3  4  0.1922  0.5147  0.7979  1.0
  Br  Br4  4  0.4543  0.0012  0.1097  1.0
]