data_[Ca16Cd4Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.3394]
_cell_length_b [5.3036]
_cell_length_c [7.6757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Cd2Hg]
_chemical_formula_sum '[Ca16 Cd4 Hg2]'
_cell_volume [748.7188]
_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  0.0270  0.0000  0.7847  1.0
  Ca  Ca1  4  0.0951  0.5000  0.4497  1.0
  Ca  Ca2  4  0.1644  0.5000  0.9619  1.0
  Ca  Ca3  4  0.2026  0.0000  0.3049  1.0
  Cd  Cd4  4  0.1823  0.0000  0.7050  1.0
  Hg  Hg5  2  0.0000  0.5000  0.0000  1.0
]