data_[Li8Fe8B16O40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Fe  1.8300  1.4000  0.8525
  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 [12.0237]
_cell_length_b [10.8360]
_cell_length_c [5.4839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFeB2O5]
_chemical_formula_sum '[Li8 Fe8 B16 O40]'
_cell_volume [702.3258]
_cell_formula_units_Z [8]
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  0.0614  0.1251  0.1325  1
  Li  Li1  4  0.4391  0.6122  0.3813  1
  Fe  Fe2  4  0.2382  0.6232  0.7293  1
  Fe  Fe3  4  0.2588  0.1253  0.7506  1
  B  B4  4  0.0033  0.6301  0.8563  1
  B  B5  4  0.1655  0.6192  0.1910  1
  B  B6  4  0.3362  0.1277  0.2953  1
  B  B7  4  0.4921  0.1119  0.6572  1
  O  O8  4  0.0487  0.6111  0.1140  1
  O  O9  4  0.0672  0.6038  0.6811  1
  O  O10  4  0.1026  0.1788  0.7013  1
  O  O11  4  0.2197  0.5450  0.3799  1
  O  O12  4  0.2265  0.6989  0.0691  1
  O  O13  4  0.2578  0.0544  0.3849  1
  O  O14  4  0.2988  0.2050  0.0971  1
  O  O15  4  0.3996  0.6438  0.7446  1
  O  O16  4  0.4212  0.0721  0.8099  1
  O  O17  4  0.4523  0.1277  0.3977  1
]