data_[Fe2B12O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/m]
_cell_length_a [6.2734]
_cell_length_b [9.5481]
_cell_length_c [3.9093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe(BO)6]
_chemical_formula_sum '[Fe2 B12 O12]'
_cell_volume [204.6967]
_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
[
  Fe  Fe0  2  0.0000  0.0000  0.0000  1
  B  B1  8  0.1697  0.2498  0.1417  1
  B  B2  4  0.1284  0.5000  0.2816  1
  O  O3  8  0.2431  0.3648  0.4717  1
  O  O4  4  0.1418  0.5000  0.9192  1
]