data_[Nb3Tl8]
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
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [9.0988]
_cell_length_b [9.0988]
_cell_length_c [17.8484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Nb3Tl8]
_chemical_formula_sum '[Nb3 Tl8]'
_cell_volume [1279.6702]
_cell_formula_units_Z [1]
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  0.5324  1
  Nb  Nb1  1  0.0000  0.0000  0.5268  1
  Tl  Tl2  6  0.0000  0.3344  0.5271  1
  Tl  Tl3  2  0.3333  0.6667  0.3728  1
]