data_[Ca3Mg18Hg36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.6861]
_cell_length_b [13.6861]
_cell_length_c [8.1519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca(MgHg2)6]
_chemical_formula_sum '[Ca3 Mg18 Hg36]'
_cell_volume [1322.3671]
_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
  Mg  Mg1  18  0.0207  0.7586  0.3102  1
  Hg  Hg2  18  0.0045  0.8640  0.6594  1
  Hg  Hg3  18  0.0613  0.4904  0.6878  1
]