data_[Li2Hg1Br1]
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 [P4mm]
_cell_length_a [3.6891]
_cell_length_b [3.6891]
_cell_length_c [7.1346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Li2HgBr]
_chemical_formula_sum '[Li2 Hg1 Br1]'
_cell_volume [97.1001]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.9606  1
  Li  Li1  1  0.5000  0.5000  0.3910  1
  Hg  Hg2  1  0.5000  0.5000  0.8254  1
  Br  Br3  1  0.0000  0.0000  0.3230  1
]