data_[Ba2Cu2Hg2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.1344]
_cell_length_b [9.2246]
_cell_length_c [5.7487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BaCuHgF6]
_chemical_formula_sum '[Ba2 Cu2 Hg2 F12]'
_cell_volume [323.8183]
_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  0.9781  0.5000  1.0
  Cu  Cu1  2  0.0000  0.6678  0.0000  1.0
  Hg  Hg2  2  0.0000  0.3058  0.0000  1.0
  F  F3  4  0.1572  0.5198  0.1832  1.0
  F  F4  4  0.1608  0.8137  0.1839  1.0
  F  F5  4  0.2052  0.1910  0.2825  1.0
]