data_[Ba4Hg4F12]
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 [C2/m]
_cell_length_a [14.6261]
_cell_length_b [4.2711]
_cell_length_c [7.4083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaHgF3]
_chemical_formula_sum '[Ba4 Hg4 F12]'
_cell_volume [427.6914]
_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  0.1766  0.0000  0.2102  1.0
  Hg  Hg1  4  0.0513  0.5000  0.6834  1.0
  F  F2  4  0.0110  0.0000  0.8231  1.0
  F  F3  4  0.1731  0.5000  0.9695  1.0
  F  F4  4  0.2264  0.0000  0.6094  1.0
]