data_[Na4Sn4Hg4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.6640]
_cell_length_b [4.3327]
_cell_length_c [9.1914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaSnHgBr3]
_chemical_formula_sum '[Na4 Sn4 Hg4 Br12]'
_cell_volume [860.4520]
_cell_formula_units_Z [4]
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  0.1878  0.5000  0.3646  1.0
  Sn  Sn1  4  0.0847  0.0000  0.0102  1.0
  Hg  Hg2  4  0.1305  0.5000  0.7998  1.0
  Br  Br3  4  0.0524  0.5000  0.2076  1.0
  Br  Br4  4  0.1739  0.0000  0.5806  1.0
  Br  Br5  4  0.1996  0.0000  0.1377  1.0
]