data_[Pb2Se2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  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 [6.8358]
_cell_length_b [7.0904]
_cell_length_c [5.1987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5623]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PbSeF6]
_chemical_formula_sum '[Pb2 Se2 F12]'
_cell_volume [241.5167]
_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
[
  Pb  Pb0  2  0.0000  0.5000  0.5000  1.0
  Se  Se1  2  0.0000  0.0000  0.0000  1.0
  F  F2  8  0.0905  0.1888  0.2873  1.0
  F  F3  4  0.2161  0.5000  0.0144  1.0
]