data_[Li6Nb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8580]
_cell_length_b [3.8580]
_cell_length_c [9.4011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li3Nb]
_chemical_formula_sum '[Li6 Nb2]'
_cell_volume [139.9261]
_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
[
  Li  Li0  4  0.0000  0.5000  0.2500  1
  Li  Li1  2  0.0000  0.0000  0.5000  1
  Nb  Nb2  2  0.0000  0.0000  0.0000  1
]