data_[Hg21O3F36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.0007]
_cell_length_b [11.0007]
_cell_length_c [9.4317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Hg7OF12]
_chemical_formula_sum '[Hg21 O3 F36]'
_cell_volume [988.4651]
_cell_formula_units_Z [3]
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
[
  Hg  Hg0  18  0.0395  0.8340  0.1507  1.0
  Hg  Hg1  3  0.0000  0.0000  0.5000  1.0
  O  O2  3  0.0000  0.0000  0.0000  1.0
  F  F3  18  0.0475  0.7674  0.9280  1.0
  F  F4  18  0.0643  0.1904  0.3531  1.0
]