data_[Pb8S8F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [13.5658]
_cell_length_b [6.1283]
_cell_length_c [6.1010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [PbSF]
_chemical_formula_sum '[Pb8 S8 F8]'
_cell_volume [507.2016]
_cell_formula_units_Z [8]
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  8  0.1434  0.0000  0.0000  1
  S  S1  8  0.0000  0.1206  0.3790  1
  F  F2  8  0.2500  0.2399  0.7500  1
]