data_[Ca8Ag12Hg20]
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 [Ibam]
_cell_length_a [12.1950]
_cell_length_b [13.4990]
_cell_length_c [6.0441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ca2Ag3Hg5]
_chemical_formula_sum '[Ca8 Ag12 Hg20]'
_cell_volume [994.9754]
_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  0.1286  0.2675  0.5000  1
  Ag  Ag1  8  0.1326  0.3573  0.0000  1
  Ag  Ag2  4  0.0000  0.0000  0.2500  1
  Hg  Hg3  8  0.1054  0.1563  0.0000  1
  Hg  Hg4  8  0.2391  0.0000  0.2500  1
  Hg  Hg5  4  0.0000  0.5000  0.2500  1
]