data_[Sc4Tl2F14]
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 [Cmmm]
_cell_length_a [6.6282]
_cell_length_b [10.9753]
_cell_length_c [4.1155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sc2TlF7]
_chemical_formula_sum '[Sc4 Tl2 F14]'
_cell_volume [299.3853]
_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  4  0.0000  0.3094  0.5000  1.0
  Tl  Tl1  2  0.0000  0.0000  0.0000  1.0
  F  F2  8  0.1896  0.1483  0.5000  1.0
  F  F3  4  0.0000  0.3037  0.0000  1.0
  F  F4  2  0.0000  0.5000  0.5000  1.0
]