data_[Li45Nb48O144]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [10.4596]
_cell_length_b [10.4596]
_cell_length_c [28.2745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li15Nb16O48]
_chemical_formula_sum '[Li45 Nb48 O144]'
_cell_volume [2678.8725]
_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
[
  Li  Li0  9  0.0002  0.5006  0.3905  1
  Li  Li1  9  0.1668  0.8330  0.9737  1
  Li  Li2  9  0.1668  0.8319  0.2242  1
  Li  Li3  9  0.1671  0.8325  0.4739  1
  Li  Li4  3  0.0000  0.0000  0.3905  1
  Li  Li5  3  0.0000  0.0000  0.6403  1
  Li  Li6  3  0.0000  0.0000  0.8896  1
  Nb  Nb7  9  0.0005  0.5006  0.7496  1
  Nb  Nb8  9  0.0007  0.5005  0.9995  1
  Nb  Nb9  9  0.1673  0.8327  0.5827  1
  Nb  Nb10  9  0.1687  0.3387  0.8332  1
  Nb  Nb11  3  0.0000  0.0000  0.2491  1
  Nb  Nb12  3  0.0000  0.0000  0.4994  1
  Nb  Nb13  3  0.0000  0.0000  0.7497  1
  Nb  Nb14  3  0.0000  0.0000  1.0000  1
  O  O15  9  0.0225  0.8528  0.7815  1
  O  O16  9  0.0230  0.6707  0.5313  1
  O  O17  9  0.0235  0.1717  0.0313  1
  O  O18  9  0.0236  0.1714  0.5311  1
  O  O19  9  0.0236  0.3527  0.2813  1
  O  O20  9  0.0238  0.8525  0.2815  1
  O  O21  9  0.0240  0.6720  0.0306  1
  O  O22  9  0.0243  0.3532  0.7815  1
  O  O23  9  0.1390  0.6750  0.7804  1
  O  O24  9  0.1473  0.6713  0.2808  1
  O  O25  9  0.1474  0.4760  0.5308  1
  O  O26  9  0.1483  0.4770  0.0311  1
  O  O27  9  0.1609  0.1420  0.4476  1
  O  O28  9  0.1614  0.1428  0.9480  1
  O  O29  9  0.1621  0.0187  0.6976  1
  O  O30  9  0.1652  0.0178  0.2005  1
]