data_[Ba8Mg8Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [12.3393]
_cell_length_b [5.2919]
_cell_length_c [12.8998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Mg2Hg]
_chemical_formula_sum '[Ba8 Mg8 Hg4]'
_cell_volume [747.0941]
_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
[
  Ba  Ba0  4  0.0062  0.0000  0.3369  1.0
  Ba  Ba1  4  0.1981  0.0000  0.1165  1.0
  Mg  Mg2  4  0.0011  0.5000  0.8800  1.0
  Mg  Mg3  4  0.1606  0.5000  0.5522  1.0
  Hg  Hg4  4  0.2203  0.5000  0.3469  1.0
]