data_[Li4Ca2Hg2F12]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.7093]
_cell_length_b [8.0225]
_cell_length_c [5.4442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.5682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li2CaHgF6]
_chemical_formula_sum '[Li4 Ca2 Hg2 F12]'
_cell_volume [239.8795]
_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  0.1995  0.2563  0.9621  1.0
  Ca  Ca1  2  0.1747  0.5000  0.4105  1.0
  Hg  Hg2  2  0.1774  0.0000  0.4625  1.0
  F  F3  4  0.4433  0.3189  0.4753  1.0
  F  F4  4  0.4454  0.1841  0.9548  1.0
  F  F5  2  0.2359  0.5000  0.8763  1.0
  F  F6  2  0.2512  0.0000  0.1401  1.0
]