data_[Ba1Sc1Tl1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [P312]
_cell_length_a [6.2958]
_cell_length_b [6.2958]
_cell_length_c [5.3391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [BaScTlF6]
_chemical_formula_sum '[Ba1 Sc1 Tl1 F6]'
_cell_volume [183.2736]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  1  0.0000  0.0000  0.0000  1.0
  Sc  Sc1  1  0.6667  0.3333  0.5000  1.0
  Tl  Tl2  1  0.3333  0.6667  0.5000  1.0
  F  F3  6  0.3844  0.0814  0.7197  1.0
]