data_[Ca8Ag20Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.9105]
_cell_length_b [9.8252]
_cell_length_c [18.5262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ca2Ag5Hg4]
_chemical_formula_sum '[Ca8 Ag20 Hg16]'
_cell_volume [1075.8546]
_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
[
  Ca  Ca0  8  0.0000  0.0000  0.1226  1.0
  Ag  Ag1  8  0.2500  0.2500  0.0000  1.0
  Ag  Ag2  8  0.2500  0.2500  0.2500  1.0
  Ag  Ag3  4  0.0000  0.0000  0.5000  1.0
  Hg  Hg4  16  0.0000  0.1598  0.3706  1.0
]