data_[Sc2Tl6F12]
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 [P4/mnc]
_cell_length_a [6.4989]
_cell_length_b [6.4989]
_cell_length_c [9.4934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [ScTl3F6]
_chemical_formula_sum '[Sc2 Tl6 F12]'
_cell_volume [400.9584]
_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
[
  Sc  Sc0  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.5000  0.2500  1.0
  Tl  Tl2  2  0.0000  0.0000  0.5000  1.0
  F  F3  8  0.1312  0.2864  0.0000  1.0
  F  F4  4  0.0000  0.0000  0.2154  1.0
]