data_[Fe2Si2B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9175]
_cell_length_b [3.9346]
_cell_length_c [4.4816]
_cell_angle_alpha [98.8631]
_cell_angle_beta [91.9262]
_cell_angle_gamma [114.8702]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeSiB]
_chemical_formula_sum '[Fe2 Si2 B2]'
_cell_volume [61.5489]
_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  0.2657  0.8015  0.1860  1.0
  Si  Si1  2  0.0812  0.8090  0.6661  1.0
  B  B2  2  0.3052  0.2993  0.0216  1.0
]