The structure described by NdFe4B4 crystallizes in the tetragonal P4_2/n space group. Nd(1) is bonded in a 20-coordinate geometry to eight equivalent Fe(1) and twelve equivalent B(1) atoms. Fe(1) is bonded in a 5-coordinate geometry to two equivalent Nd(1) and five equivalent B(1) atoms. B(1) is bonded in a 8-coordinate geometry to three equivalent Nd(1), five equivalent Fe(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd(FeB)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.055
_cell_length_b   7.055
_cell_length_c   3.809
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.605
_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  1  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.132  0.388  0.893  1.0
  Fe  Fe3  1  0.868  0.612  0.893  1.0
  Fe  Fe4  1  0.888  0.368  0.393  1.0
  Fe  Fe5  1  0.112  0.632  0.393  1.0
  Fe  Fe6  1  0.368  0.112  0.607  1.0
  Fe  Fe7  1  0.632  0.888  0.607  1.0
  Fe  Fe8  1  0.612  0.132  0.107  1.0
  Fe  Fe9  1  0.388  0.868  0.107  1.0
  B  B10  1  0.665  0.798  0.106  1.0
  B  B11  1  0.335  0.202  0.106  1.0
  B  B12  1  0.298  0.835  0.606  1.0
  B  B13  1  0.702  0.165  0.606  1.0
  B  B14  1  0.835  0.702  0.394  1.0
  B  B15  1  0.165  0.298  0.394  1.0
  B  B16  1  0.202  0.665  0.894  1.0
  B  B17  1  0.798  0.335  0.894  1.0
[/CIF]
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The structure described by NdFe4B4 crystallizes in the tetragonal P4_2/n space group. Nd(1) is bonded in a 20-coordinate geometry to eight equivalent Fe(1) and twelve equivalent B(1) atoms. Fe(1) is bonded in a 5-coordinate geometry to two equivalent Nd(1) and five equivalent B(1) atoms. B(1) is bonded in a 8-coordinate geometry to three equivalent Nd(1), five equivalent Fe(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd(FeB)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.055
_cell_length_b   7.055
_cell_length_c   3.809
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.605
_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  1  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.132  0.388  0.893  1.0
  Fe  Fe3  1  0.868  0.612  0.893  1.0
  Fe  Fe4  1  0.888  0.368  0.393  1.0
  Fe  Fe5  1  0.112  0.632  0.393  1.0
  Fe  Fe6  1  0.368  0.112  0.607  1.0
  Fe  Fe7  1  0.632  0.888  0.607  1.0
  Fe  Fe8  1  0.612  0.132  0.107  1.0
  Fe  Fe9  1  0.388  0.868  0.107  1.0
  B  B10  1  0.665  0.798  0.106  1.0
  B  B11  1  0.335  0.202  0.106  1.0
  B  B12  1  0.298  0.835  0.606  1.0
  B  B13  1  0.702  0.165  0.606  1.0
  B  B14  1  0.835  0.702  0.394  1.0
  B  B15  1  0.165  0.298  0.394  1.0
  B  B16  1  0.202  0.665  0.894  1.0
  B  B17  1  0.798  0.335  0.894  1.0
[/CIF]
.