data_[Ca8Mg4Hg8]
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 [12.3643]
_cell_length_b [4.5473]
_cell_length_c [11.5155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2MgHg2]
_chemical_formula_sum '[Ca8 Mg4 Hg8]'
_cell_volume [565.5843]
_cell_formula_units_Z [4]
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  0.0151  0.5000  0.6778  1.0
  Ca  Ca1  4  0.1839  0.5000  0.1037  1.0
  Mg  Mg2  4  0.2116  0.0000  0.3668  1.0
  Hg  Hg3  4  0.0265  0.0000  0.8803  1.0
  Hg  Hg4  4  0.1381  0.0000  0.5768  1.0
]