data_[Sc4Pb4F20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Pb  2.3300  1.8000  1.1225
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6804]
_cell_length_b [7.0874]
_cell_length_c [8.1448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ScPbF5]
_chemical_formula_sum '[Sc4 Pb4 F20]'
_cell_volume [507.5864]
_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
[
  Sc  Sc0  4  0.0000  0.0000  0.0000  1
  Pb  Pb1  4  0.0000  0.4669  0.7500  1
  F  F2  8  0.0012  0.2870  0.4627  1
  F  F3  8  0.2265  0.0027  0.1131  1
  F  F4  4  0.0000  0.0613  0.7500  1
]