data_[Sc4Tl8F44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [8.2055]
_cell_length_b [10.0894]
_cell_length_c [10.5501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [ScTl2F11]
_chemical_formula_sum '[Sc4 Tl8 F44]'
_cell_volume [873.4290]
_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  0.5000  0.2500  1
  Tl  Tl1  8  0.1707  0.1913  0.5000  1
  F  F2  16  0.1003  0.3270  0.3448  1
  F  F3  16  0.1949  0.4369  0.1330  1
  F  F4  8  0.1035  0.1889  0.0000  1
  F  F5  4  0.0000  0.0000  0.0000  1
]