data_[Li8Ca6Hg8]
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 [Immm]
_cell_length_a [3.9280]
_cell_length_b [4.6881]
_cell_length_c [29.3140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li4Ca3Hg4]
_chemical_formula_sum '[Li8 Ca6 Hg8]'
_cell_volume [539.8106]
_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  0.0000  0.0000  0.0967  1.0
  Li  Li1  4  0.0000  0.5000  0.2438  1.0
  Ca  Ca2  4  0.0000  0.0000  0.3543  1.0
  Ca  Ca3  2  0.0000  0.5000  0.5000  1.0
  Hg  Hg4  4  0.0000  0.0000  0.1866  1.0
  Hg  Hg5  4  0.0000  0.5000  0.0530  1.0
]