data_[Nb6Tl1Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.2136]
_cell_length_b [10.2136]
_cell_length_c [3.5030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Nb6TlSe8]
_chemical_formula_sum '[Nb6 Tl1 Se8]'
_cell_volume [316.4700]
_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  6  0.1063  0.4877  0.7489  1.0
  Tl  Tl1  1  0.0000  0.0000  0.5000  1.0
  Se  Se2  6  0.0600  0.7186  0.7528  1.0
  Se  Se3  2  0.3333  0.6667  0.2498  1.0
]