data_[Mg9Nb3Tl6F36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3599]
_cell_length_b [7.3599]
_cell_length_c [18.6598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg3NbTl2F12]
_chemical_formula_sum '[Mg9 Nb3 Tl6 F36]'
_cell_volume [875.3385]
_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
[
  Mg  Mg0  9  0.0000  0.5000  0.5000  1.0
  Nb  Nb1  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  6  0.0000  0.0000  0.4086  1.0
  F  F3  18  0.0653  0.5327  0.6102  1.0
  F  F4  18  0.0716  0.5358  0.8497  1.0
]