data_[Fe6Co6B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Co  1.8800  1.3500  0.7683
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [9.8403]
_cell_length_b [2.8705]
_cell_length_c [5.7607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [FeCoB]
_chemical_formula_sum '[Fe6 Co6 B6]'
_cell_volume [162.7171]
_cell_formula_units_Z [6]
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  0.0445  0.0000  0.7902  1
  Fe  Fe1  2  0.2500  0.0000  0.1590  1
  Co  Co2  4  0.1191  0.5000  0.4367  1
  Co  Co3  2  0.2500  0.5000  0.8137  1
  B  B4  4  0.0883  0.5000  0.0597  1
  B  B5  2  0.2500  0.0000  0.5620  1
]