data_NdFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   3.76
_cell_length_c   10.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdFeB2
_chemical_formula_sum   'Nd4 Fe4 B8'
_cell_volume   215.54
_cell_formula_units_Z   4
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  Nd12  1  0.43  0.94  0.33  1.0
  Nd  Nd13  1  0.66  0.94  0.85  1.0
  Nd  Nd14  1  0.87  0.82  0.51  1.0
  Nd  Nd15  1  0.1  0.82  0.03  1.0
  Fe  Fe8  1  0.58  0.82  0.3  1.0
  Fe  Fe9  1  0.35  0.82  0.88  1.0
  Fe  Fe10  1  0.18  0.94  0.48  1.0
  Fe  Fe11  1  0.95  0.94  0.07  1.0
  B  B0  1  0.66  0.94  0.58  1.0
  B  B1  1  0.99  0.82  0.55  1.0
  B  B2  1  0.76  0.82  0.63  1.0
  B  B3  1  0.43  0.94  0.6  1.0
  B  B4  1  0.11  0.82  0.76  1.0
  B  B5  1  0.78  0.94  0.73  1.0
  B  B6  1  0.54  0.94  0.82  1.0
  B  B7  1  0.87  0.82  0.78  1.0

data_NdFeB2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.76
_cell_length_b   5.53
_cell_length_c   10.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NdFeB2
_chemical_formula_sum   'Nd4 Fe4 B8'
_cell_volume   215.54
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.06  0.66  0.65  1.0
  Nd  Nd1  2  0.06  0.9  0.17  1.0
  Fe  Fe2  2  0.06  0.18  0.38  1.0
  Fe  Fe3  2  0.06  0.42  0.8  1.0
  B  B4  2  0.06  0.01  0.05  1.0
  B  B5  2  0.06  0.78  0.13  1.0
  B  B6  2  0.06  0.66  0.92  1.0
  B  B7  2  0.06  0.89  0.9  1.0

Nd Nd Nd Nd Fe Fe Fe Fe B B B B B B B B