data_[Ca4Zn2Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1899]
_cell_length_b [5.1037]
_cell_length_c [6.8228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2ZnHg8]
_chemical_formula_sum '[Ca4 Zn2 Hg16]'
_cell_volume [559.2288]
_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  0.2022  0.0000  0.6961  1.0
  Zn  Zn1  2  0.0000  0.5000  0.0000  1.0
  Hg  Hg2  4  0.0035  0.0000  0.7294  1.0
  Hg  Hg3  4  0.1215  0.5000  0.4030  1.0
  Hg  Hg4  4  0.1291  0.5000  0.8577  1.0
  Hg  Hg5  4  0.1679  0.0000  0.1693  1.0
]