data_[Li2Ca16Hg4]
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 [9.6221]
_cell_length_b [14.2878]
_cell_length_c [6.0143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li(Ca4Hg)2]
_chemical_formula_sum '[Li2 Ca16 Hg4]'
_cell_volume [794.6585]
_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  2  0.0000  0.0000  0.5000  1.0
  Ca  Ca1  8  0.1994  0.1289  0.0911  1.0
  Ca  Ca2  4  0.0000  0.2399  0.5000  1.0
  Ca  Ca3  4  0.1180  0.5000  0.3049  1.0
  Hg  Hg4  4  0.0000  0.3143  0.0000  1.0
]