data_[Ca6Mg18Hg12]
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 [C2/m]
_cell_length_a [19.0763]
_cell_length_b [4.4308]
_cell_length_c [11.1517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaMg3Hg2]
_chemical_formula_sum '[Ca6 Mg18 Hg12]'
_cell_volume [900.6235]
_cell_formula_units_Z [6]
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  0.1552  0.0000  0.7068  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  Mg  Mg2  4  0.0440  0.0000  0.3415  1
  Mg  Mg3  4  0.1217  0.5000  0.2101  1
  Mg  Mg4  4  0.1815  0.5000  0.9753  1
  Mg  Mg5  4  0.2114  0.0000  0.4015  1
  Mg  Mg6  2  0.0000  0.5000  0.5000  1
  Hg  Hg7  4  0.0398  0.5000  0.7983  1
  Hg  Hg8  4  0.1392  0.5000  0.4817  1
  Hg  Hg9  4  0.2040  0.0000  0.1448  1
]