data_Nd2FeB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64
_cell_length_b   7.64
_cell_length_c   7.64
_cell_angle_alpha   151.05
_cell_angle_beta   151.05
_cell_angle_gamma   41.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2FeB4
_chemical_formula_sum   'Nd2 Fe1 B4'
_cell_volume   104.29
_cell_formula_units_Z   1
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  Nd5  1  0.0  0.0  0.24  1.0
  Nd  Nd6  1  0.0  0.0  0.05  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.91  0.0  1.0
  B  B1  1  0.0  0.91  0.57  1.0
  B  B2  1  0.91  0.0  0.0  1.0
  B  B3  1  0.91  0.0  0.57  1.0

data_Nd2FeB4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   110.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nd2FeB4
_chemical_formula_sum   'Nd4 Fe2 B8'
_cell_volume   208.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.05  0.0  0.05  1.0
  Nd  Nd1  2  0.24  0.0  0.24  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  B  B3  4  0.05  0.05  0.09  1.0
  B  B4  4  0.12  0.45  0.66  1.0

Nd Nd Fe B B B B