data_NdFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   128.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdFeB2
_chemical_formula_sum   'Nd2 Fe2 B4'
_cell_volume   112.23
_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  Nd6  1  0.36  0.85  0.63  1.0
  Nd  Nd7  1  0.36  0.15  0.21  1.0
  Fe  Fe4  1  0.0  0.0  0.42  1.0
  Fe  Fe5  1  0.0  0.0  0.0  1.0
  B  B0  1  0.21  0.36  0.63  1.0
  B  B1  1  0.51  0.36  0.63  1.0
  B  B2  1  0.21  0.64  0.21  1.0
  B  B3  1  0.51  0.64  0.21  1.0

data_NdFeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.72
_cell_length_b   4.84
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   115.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdFeB2
_chemical_formula_sum   'Nd2 Fe2 B4'
_cell_volume   112.23
_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  0.15  0.79  0.79  1.0
  Nd  Nd1  1  0.85  0.37  0.49  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.58  0.0  1.0
  B  B4  1  0.36  0.37  0.15  1.0
  B  B5  1  0.36  0.37  0.85  1.0
  B  B6  1  0.64  0.79  0.13  1.0
  B  B7  1  0.64  0.79  0.43  1.0

Nd Nd Fe Fe B B B B
NdFeB2 crystallizes in the triclinic P1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 3-coordinate geometry to one B(1), one B(2), and two equivalent B(3) atoms. The Nd(1)-B(1) bond length is 2.26 Å. The Nd(1)-B(2) bond length is 2.34 Å. There is one shorter (2.23 Å) and one longer (2.95 Å) Nd(1)-B(3) bond length. In the second Nd site, Nd(2) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one B(2), one B(3), and one B(4) atom. The Nd(2)-Fe(1) bond length is 1.89 Å. The Nd(2)-Fe(2) bond length is 1.89 Å. The Nd(2)-B(2) bond length is 2.23 Å. The Nd(2)-B(3) bond length is 2.34 Å. The Nd(2)-B(4) bond length is 2.26 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Nd(2), one B(1), and one B(4) atom. The Fe(1)-B(1) bond length is 1.84 Å. The Fe(1)-B(4) bond length is 2.33 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Nd(2), one B(1), and one B(4) atom. The Fe(2)-B(1) bond length is 2.35 Å. The Fe(2)-B(4) bond length is 2.33 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a distorted rectangular see-saw-like geometry to one Nd(1), one Fe(1), one Fe(2), and one B(2) atom. The B(1)-B(2) bond length is 1.66 Å. In the second B site, B(2) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(2), and one B(1) atom. In the third B site, B(3) is bonded in a 4-coordinate geometry to one Nd(2), two equivalent Nd(1), and one B(4) atom. The B(3)-B(4) bond length is 1.66 Å. In the fourth B site, B(4) is bonded in a 4-coordinate geometry to one Nd(2), one Fe(1), one Fe(2), and one B(3) atom.