data_[Zr18Tl12O6F72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6707]
_cell_length_b [7.6707]
_cell_length_c [29.1974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr3Tl2OF12]
_chemical_formula_sum '[Zr18 Tl12 O6 F72]'
_cell_volume [1487.8055]
_cell_formula_units_Z [6]
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
[
  Zr  Zr0  18  0.0306  0.5153  0.9379  1
  Tl  Tl1  6  0.0000  0.0000  0.1376  1
  Tl  Tl2  3  -0.0000  -0.0000  0.5000  1
  Tl  Tl3  3  0.0000  0.0000  0.0000  1
  O  O4  6  0.0000  0.0000  0.2883  1
  F  F5  18  0.0000  0.3494  0.0000  1
  F  F6  18  0.0085  0.5043  0.5901  1
  F  F7  18  0.0503  0.5252  0.8691  1
  F  F8  18  0.1073  0.5536  0.2587  1
]