data_[Nb2Tl2In2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.8544]
_cell_length_b [6.8544]
_cell_length_c [8.7934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [NbTlInF6]
_chemical_formula_sum '[Nb2 Tl2 In2 F12]'
_cell_volume [357.7907]
_cell_formula_units_Z [2]
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
[
  Nb  Nb0  2  0.3333  0.6667  0.2500  1.0
  Tl  Tl1  2  0.0000  0.0000  0.0000  1.0
  In  In2  2  0.3333  0.6667  0.7500  1.0
  F  F3  12  0.0822  0.4124  0.1324  1.0
]