data_[Li12B44O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.9514]
_cell_length_b [7.8793]
_cell_length_c [9.7817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3B11O18]
_chemical_formula_sum '[Li12 B44 O72]'
_cell_volume [1358.8091]
_cell_formula_units_Z [4]
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  0.0794  0.5612  0.6325  1
  Li  Li1  4  0.2536  0.5808  0.2775  1
  Li  Li2  4  0.4566  0.6811  0.9928  1
  B  B3  4  0.0139  0.2108  0.7520  1
  B  B4  4  0.0871  0.5589  0.3137  1
  B  B5  4  0.1248  0.1586  0.6545  1
  B  B6  4  0.1931  0.5600  0.5356  1
  B  B7  4  0.2125  0.1041  0.4902  1
  B  B8  4  0.2581  0.0104  0.2783  1
  B  B9  4  0.3063  0.6162  0.0094  1
  B  B10  4  0.3169  0.0673  0.0733  1
  B  B11  4  0.4043  0.0814  0.9030  1
  B  B12  4  0.4123  0.6260  0.2188  1
  B  B13  4  0.4928  0.1308  0.7480  1
  O  O14  4  0.0269  0.0638  0.8276  1
  O  O15  4  0.0528  0.7110  0.2402  1
  O  O16  4  0.0649  0.2333  0.1696  1
  O  O17  4  0.1260  0.6063  0.4547  1
  O  O18  4  0.1409  0.0140  0.7313  1
  O  O19  4  0.1619  0.2006  0.5475  1
  O  O20  4  0.1964  0.5692  0.6762  1
  O  O21  4  0.2225  0.1343  0.3592  1
  O  O22  4  0.2554  0.5218  0.0720  1
  O  O23  4  0.2572  0.5127  0.4818  1
  O  O24  4  0.2979  0.6257  0.8693  1
  O  O25  4  0.3135  0.0958  0.2077  1
  O  O26  4  0.3654  0.6991  0.0938  1
  O  O27  4  0.3698  0.5406  0.3136  1
  O  O28  4  0.3792  0.1275  0.0212  1
  O  O29  4  0.4574  0.7366  0.7983  1
  O  O30  4  0.4636  0.5024  0.1654  1
  O  O31  4  0.4711  0.1591  0.8778  1
]