data_[Fe6B2Ir12]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1065]
_cell_length_b [4.2407]
_cell_length_c [9.2118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Fe3BIr6]
_chemical_formula_sum '[Fe6 B2 Ir12]'
_cell_volume [265.1642]
_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  0.2304  0.2500  0.0336  1
  Fe  Fe1  2  0.4164  0.7500  0.7780  1
  Fe  Fe2  2  0.4921  0.2500  0.6207  1
  B  B3  2  0.0982  0.2500  0.4826  1
  Ir  Ir4  2  0.0943  0.7500  0.8698  1
  Ir  Ir5  2  0.1396  0.7500  0.1664  1
  Ir  Ir6  2  0.1793  0.2500  0.7200  1
  Ir  Ir7  2  0.2029  0.7500  0.5097  1
  Ir  Ir8  2  0.2746  0.2500  0.3354  1
  Ir  Ir9  2  0.4560  0.7500  0.0732  1
]