data_[Ca16Zn2Hg4]
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 [19.1983]
_cell_length_b [5.2351]
_cell_length_c [7.5960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8ZnHg2]
_chemical_formula_sum '[Ca16 Zn2 Hg4]'
_cell_volume [727.2526]
_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  0.0297  0.0000  0.7884  1.0
  Ca  Ca1  4  0.0945  0.5000  0.4521  1.0
  Ca  Ca2  4  0.1658  0.5000  0.9642  1.0
  Ca  Ca3  4  0.2035  0.0000  0.3111  1.0
  Zn  Zn4  2  0.0000  0.5000  0.0000  1.0
  Hg  Hg5  4  0.1833  0.0000  0.7073  1.0
]