data_[Ca4Ag6Hg16]
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 [C2/m]
_cell_length_a [16.6631]
_cell_length_b [7.5118]
_cell_length_c [5.3417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Ag3Hg8]
_chemical_formula_sum '[Ca4 Ag6 Hg16]'
_cell_volume [648.3361]
_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
[
  Ca  Ca0  4  0.1786  0.0000  0.2335  1.0
  Ag  Ag1  4  0.0000  0.1802  0.0000  1.0
  Ag  Ag2  2  0.0000  0.0000  0.5000  1.0
  Hg  Hg3  8  0.1355  0.2600  0.7200  1.0
  Hg  Hg4  4  0.0461  0.5000  0.2895  1.0
  Hg  Hg5  4  0.2119  0.5000  0.1923  1.0
]