data_[Ba4Hg2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.7393]
_cell_length_b [5.7393]
_cell_length_c [12.1413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ba2HgF6]
_chemical_formula_sum '[Ba4 Hg2 F12]'
_cell_volume [399.9286]
_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  4  0.0000  0.0000  0.3352  1.0
  Hg  Hg1  2  0.0000  0.0000  0.0000  1.0
  F  F2  8  0.1807  0.8193  0.1559  1.0
  F  F3  4  0.2124  0.7876  0.5000  1.0
]