data_[Fe12B2C2]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [6.6603]
_cell_length_b [4.4488]
_cell_length_c [5.2122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Fe6BC]
_chemical_formula_sum '[Fe12 B2 C2]'
_cell_volume [154.4384]
_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  0.1935  0.0954  0.6791  1.0
  Fe  Fe1  4  0.3148  0.4121  0.3252  1.0
  Fe  Fe2  2  0.0000  0.3817  0.0229  1.0
  Fe  Fe3  2  0.5000  0.0925  0.9645  1.0
  B  B4  2  0.0000  0.1804  0.3815  1.0
  C  C5  2  0.5000  0.3147  0.6226  1.0
]