data_[Hg4Cl2F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.2028]
_cell_length_b [4.2028]
_cell_length_c [10.9893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Hg2ClF]
_chemical_formula_sum '[Hg4 Cl2 F2]'
_cell_volume [194.1108]
_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  0.1108  1
  Hg  Hg1  2  0.0000  0.0000  0.8754  1
  Cl  Cl2  2  0.0000  0.0000  0.3347  1
  F  F3  2  0.0000  0.0000  0.6791  1
]