data_[Ca1Cd3Hg7]
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 [P3m1]
_cell_length_a [6.6533]
_cell_length_b [6.6533]
_cell_length_c [7.7161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaCd3Hg7]
_chemical_formula_sum '[Ca1 Cd3 Hg7]'
_cell_volume [295.8014]
_cell_formula_units_Z [1]
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  1  0.3333  0.6667  0.5745  1.0
  Cd  Cd1  3  0.0041  0.5020  0.2186  1.0
  Hg  Hg2  3  0.1602  0.3203  0.9047  1.0
  Hg  Hg3  3  0.3206  0.1603  0.5225  1.0
  Hg  Hg4  1  0.6667  0.3333  0.8730  1.0
]