data_[Li12Ca4Hg8]
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 [15.1762]
_cell_length_b [4.2573]
_cell_length_c [9.7185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3CaHg2]
_chemical_formula_sum '[Li12 Ca4 Hg8]'
_cell_volume [520.9772]
_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  4  0.0636  0.0000  0.4112  1.0
  Li  Li1  4  0.0735  0.5000  0.6846  1.0
  Li  Li2  4  0.2394  0.5000  0.5899  1.0
  Ca  Ca3  4  0.1220  0.0000  0.9973  1.0
  Hg  Hg4  4  0.0830  0.5000  0.2333  1.0
  Hg  Hg5  4  0.2002  0.0000  0.7476  1.0
]