data_[Fe10B12]
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
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [2.9568]
_cell_length_b [20.2561]
_cell_length_c [2.8881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Fe5B6]
_chemical_formula_sum '[Fe10 B12]'
_cell_volume [172.9765]
_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  4  0.0000  0.1974  0.5000  1.0
  Fe  Fe1  4  0.0000  0.3833  0.0000  1.0
  Fe  Fe2  2  0.0000  0.0000  0.0000  1.0
  B  B3  4  0.0000  0.0913  0.5000  1.0
  B  B4  4  0.0000  0.2759  0.0000  1.0
  B  B5  4  0.0000  0.4576  0.5000  1.0
]