data_[Li12Fe4B8O24]
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 [5.1932]
_cell_length_b [8.9146]
_cell_length_c [11.0409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Fe(BO3)2]
_chemical_formula_sum '[Li12 Fe4 B8 O24]'
_cell_volume [455.3779]
_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  0.0748  0.0121  0.8987  1
  Li  Li1  4  0.4505  0.6581  0.6197  1
  Li  Li2  4  0.4896  0.0240  0.3327  1
  Fe  Fe3  4  0.0272  0.6732  0.8765  1
  B  B4  4  0.0336  0.1644  0.3701  1
  B  B5  4  0.4530  0.1767  0.1205  1
  O  O6  4  0.1292  0.2071  0.8310  1
  O  O7  4  0.1482  0.0266  0.3605  1
  O  O8  4  0.1757  0.6721  0.0837  1
  O  O9  4  0.3034  0.0497  0.1197  1
  O  O10  4  0.3101  0.6677  0.4073  1
  O  O11  4  0.3726  0.1828  0.6496  1
]