data_[Li4Ti2B4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1537]
_cell_length_b [6.2254]
_cell_length_c [8.3205]
_cell_angle_alpha [74.9356]
_cell_angle_beta [87.1843]
_cell_angle_gamma [87.4794]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Ti(BO3)2]
_chemical_formula_sum '[Li4 Ti2 B4 O12]'
_cell_volume [257.3367]
_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  1  0.1853  0.5428  0.2372  1
  Li  Li1  1  0.3486  0.6468  0.6008  1
  Li  Li2  1  0.8370  0.2676  0.3345  1
  Li  Li3  1  0.8430  0.5089  0.7875  1
  Ti  Ti4  1  0.3595  0.9970  0.2530  1
  Ti  Ti5  1  0.6537  0.0117  0.7534  1
  B  B6  1  0.1663  0.1341  0.5530  1
  B  B7  1  0.3424  0.3060  0.9074  1
  B  B8  1  0.6732  0.6894  0.0871  1
  B  B9  1  0.8432  0.8164  0.4342  1
  O  O10  1  0.1161  0.8010  0.4003  1
  O  O11  1  0.2072  0.4460  0.7935  1
  O  O12  1  0.2427  0.2295  0.3909  1
  O  O13  1  0.2642  0.2249  0.0754  1
  O  O14  1  0.3318  0.0102  0.6703  1
  O  O15  1  0.4331  0.7761  0.1374  1
  O  O16  1  0.5985  0.2260  0.8663  1
  O  O17  1  0.7061  0.9849  0.3157  1
  O  O18  1  0.7242  0.7001  0.5747  1
  O  O19  1  0.7308  0.7541  0.9123  1
  O  O20  1  0.8257  0.5516  0.1928  1
  O  O21  1  0.9033  0.1478  0.5952  1
]