data_[Ba2Mg12Hg12]
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 [Immm]
_cell_length_a [6.2107]
_cell_length_b [9.7957]
_cell_length_c [10.5337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba(MgHg)6]
_chemical_formula_sum '[Ba2 Mg12 Hg12]'
_cell_volume [640.8452]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Mg  Mg1  8  0.2500  0.2500  0.2500  1.0
  Mg  Mg2  4  0.0000  0.2508  0.5000  1.0
  Hg  Hg3  4  0.0000  0.0000  0.3398  1.0
  Hg  Hg4  4  0.0000  0.3433  0.0000  1.0
  Hg  Hg5  4  0.0000  0.5000  0.3197  1.0
]