data_[Pb4S16F4]
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 [C2/c]
_cell_length_a [4.8003]
_cell_length_b [23.4479]
_cell_length_c [5.9610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PbS4F]
_chemical_formula_sum '[Pb4 S16 F4]'
_cell_volume [621.5071]
_cell_formula_units_Z [4]
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  4  0.0000  0.0936  0.2500  1
  S  S1  8  0.2161  0.2820  0.3499  1
  S  S2  8  0.2203  0.4772  0.3081  1
  F  F3  4  0.0000  0.3828  0.7500  1
]