data_[Ca3Cd21Hg36]
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 [R-3]
_cell_length_a [13.2897]
_cell_length_b [13.2897]
_cell_length_c [10.1940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaCd7Hg12]
_chemical_formula_sum '[Ca3 Cd21 Hg36]'
_cell_volume [1559.2204]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Cd  Cd1  18  0.0496  0.4854  0.6238  1
  Cd  Cd2  3  0.0000  0.0000  0.5000  1
  Hg  Hg3  18  0.0133  0.2506  0.5271  1
  Hg  Hg4  18  0.0624  0.1721  0.2440  1
]