data_[Nd4Fe2B20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.6477]
_cell_length_b [11.2383]
_cell_length_c [4.1964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Nd2FeB10]
_chemical_formula_sum '[Nd4 Fe2 B20]'
_cell_volume [266.3451]
_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
[
  Nd  Nd0  4  0.2092  0.3683  0.5000  1
  Fe  Fe1  2  0.0000  0.0000  0.0000  1
  B  B2  8  0.2035  0.1130  0.2979  1
  B  B3  4  0.0354  0.1863  0.0000  1
  B  B4  4  0.1284  0.5399  0.0000  1
  B  B5  4  0.1542  0.6976  0.0000  1
]