data_[Li12Ca8Hg16]
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 [Cmce]
_cell_length_a [6.3788]
_cell_length_b [16.0566]
_cell_length_c [8.0873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li3(CaHg2)2]
_chemical_formula_sum '[Li12 Ca8 Hg16]'
_cell_volume [828.3177]
_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  8  0.2500  0.2182  0.7500  1
  Li  Li1  4  0.0000  0.0000  0.0000  1
  Ca  Ca2  8  0.0000  0.1145  0.4151  1
  Hg  Hg3  8  0.0000  0.1824  0.0342  1
  Hg  Hg4  8  0.2500  0.0463  0.7500  1
]