data_[Be4Tl12F24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cmc2_1]
_cell_length_a [10.2976]
_cell_length_b [12.6717]
_cell_length_c [5.7404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BeTl3F6]
_chemical_formula_sum '[Be4 Tl12 F24]'
_cell_volume [749.0616]
_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
[
  Be  Be0  4  0.0000  0.2178  0.4800  1.0
  Tl  Tl1  8  0.1805  0.1083  0.0137  1.0
  Tl  Tl2  4  0.0000  0.4004  0.0541  1.0
  F  F3  8  0.1224  0.2672  0.3481  1.0
  F  F4  8  0.1363  0.4857  0.7805  1.0
  F  F5  4  0.0000  0.0963  0.4500  1.0
  F  F6  4  0.0000  0.2488  0.7459  1.0
]