data_[Hg2Se2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5974]
_cell_length_b [8.6210]
_cell_length_c [5.3784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HgSeF6]
_chemical_formula_sum '[Hg2 Se2 F12]'
_cell_volume [253.5029]
_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
[
  Hg  Hg0  2  0.0000  0.0000  0.0000  1.0
  Se  Se1  2  0.0000  0.5000  0.5000  1.0
  F  F2  8  0.1963  0.3488  0.7332  1.0
  F  F3  4  0.2458  0.5000  0.2960  1.0
]