data_[Li4Hg8Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.5840]
_cell_length_b [14.1653]
_cell_length_c [13.3374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiHg2Br5]
_chemical_formula_sum '[Li4 Hg8 Br20]'
_cell_volume [1054.9915]
_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
[
  Li  Li0  4  0.0000  0.2376  0.2500  1.0
  Hg  Hg1  8  0.0000  0.1216  0.5745  1.0
  Br  Br2  8  0.0000  0.0723  0.1207  1.0
  Br  Br3  8  0.0000  0.3339  0.0795  1.0
  Br  Br4  4  0.0000  0.2323  0.7500  1.0
]