data_[Ba1Hg1F6]
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 [P-1]
_cell_length_a [5.5458]
_cell_length_b [5.6704]
_cell_length_c [6.3964]
_cell_angle_alpha [90.9911]
_cell_angle_beta [114.8766]
_cell_angle_gamma [118.4490]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaHgF6]
_chemical_formula_sum '[Ba1 Hg1 F6]'
_cell_volume [154.3546]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1.0
  Hg  Hg1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.1774  0.9754  0.7700  1.0
  F  F3  2  0.1892  0.7920  0.2223  1.0
  F  F4  2  0.4155  0.3833  0.2372  1.0
]