data_[Ba4Mg4Hg12]
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 [Pnma]
_cell_length_a [9.8240]
_cell_length_b [5.6006]
_cell_length_c [10.6878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaMgHg3]
_chemical_formula_sum '[Ba4 Mg4 Hg12]'
_cell_volume [588.0452]
_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  0.2184  0.2500  0.9990  1.0
  Mg  Mg1  4  0.0831  0.2500  0.6576  1.0
  Hg  Hg2  4  0.0753  0.2500  0.3859  1.0
  Hg  Hg3  4  0.1182  0.7500  0.8247  1.0
  Hg  Hg4  4  0.1227  0.7500  0.1649  1.0
]