data_[Li4Ca6Hg8]
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 [C2/m]
_cell_length_a [9.1647]
_cell_length_b [5.2646]
_cell_length_c [9.3859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Ca3Hg4]
_chemical_formula_sum '[Li4 Ca6 Hg8]'
_cell_volume [448.5167]
_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  0.2198  0.5000  0.4057  1.0
  Ca  Ca1  4  0.1312  0.5000  0.7545  1.0
  Ca  Ca2  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  4  0.0541  0.0000  0.3572  1.0
  Hg  Hg4  4  0.1843  0.5000  0.1064  1.0
]