data_[Hg36W3F21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  W  2.3600  1.3500  0.7667
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [20.0738]
_cell_length_b [20.0738]
_cell_length_c [4.4667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hg12WF7]
_chemical_formula_sum '[Hg36 W3 F21]'
_cell_volume [1558.7442]
_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  -0.0000  0.4132  0.5000  1
  Hg  Hg1  18  0.0993  0.5496  0.0010  1
  W  W2  3  0.0000  0.0000  0.0000  1
  F  F3  18  0.0517  0.1033  0.8285  1
  F  F4  3  0.0000  0.0000  0.5000  1
]