data_[Cs1Hg1F3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hg  2.0000  1.5000  1.2450
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.9997]
_cell_length_b [3.9997]
_cell_length_c [7.2032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CsHgF3]
_chemical_formula_sum '[Cs1 Hg1 F3]'
_cell_volume [115.2330]
_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
[
  Cs  Cs0  1  0.0000  0.0000  0.1294  1
  Hg  Hg1  1  0.5000  0.5000  0.5709  1
  F  F2  2  0.0000  0.5000  0.4097  1
  F  F3  1  0.0000  0.0000  0.7440  1
]