data_[Li2Zr1Hg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Zr  1.3300  1.5500  0.8600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.8797]
_cell_length_b [4.4761]
_cell_length_c [6.2316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Li2ZrHg]
_chemical_formula_sum '[Li2 Zr1 Hg1]'
_cell_volume [80.3238]
_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  0.0032  1
  Li  Li1  1  0.5000  0.5000  0.2228  1
  Zr  Zr2  1  0.0000  0.0000  0.5211  1
  Hg  Hg3  1  0.5000  0.5000  0.7529  1
]