data_[Li6Be6Tl3F21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Be  1.5700  1.0500  0.5900
  Tl  1.6200  1.9000  1.3325
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [5.4685]
_cell_length_b [5.4685]
_cell_length_c [22.7529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Li2Be2TlF7]
_chemical_formula_sum '[Li6 Be6 Tl3 F21]'
_cell_volume [589.2622]
_cell_formula_units_Z [3]
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
[
  Li  Li0  6  0.0000  0.0000  0.2514  1.0
  Be  Be1  6  0.0000  0.0000  0.0698  1.0
  Tl  Tl2  3  0.0000  0.0000  0.5000  1.0
  F  F3  18  0.0344  0.4414  0.5750  1.0
  F  F4  3  0.0000  0.0000  0.0000  1.0
]