data_[Li8Ca2Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.8650]
_cell_length_b [4.8990]
_cell_length_c [8.1749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Li4CaHg]
_chemical_formula_sum '[Li8 Ca2 Hg2]'
_cell_volume [274.9380]
_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
[
  Li  Li0  4  0.0535  0.5000  0.3075  1.0
  Li  Li1  2  0.0000  0.0000  0.0000  1.0
  Li  Li2  2  0.2500  0.5000  0.9837  1.0
  Ca  Ca3  2  0.2500  0.0000  0.6285  1.0
  Hg  Hg4  2  0.2500  0.0000  0.2509  1.0
]