data_Nb3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3B
_chemical_formula_sum   'Nb3 B1'
_cell_volume   60.53
_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
  Nb  Nb1  1  0.11  0.0  0.7  1.0
  Nb  Nb2  1  0.11  0.11  0.0  1.0
  Nb  Nb3  1  0.0  0.11  0.7  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Nb3B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb3B
_chemical_formula_sum   'Nb6 B2'
_cell_volume   121.07
_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
  Nb  Nb0  4  0.06  0.06  0.7  1.0
  Nb  Nb1  2  0.11  0.0  -0.0  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Nb Nb Nb B
Nb Nb Nb B 0 2 o o o 1 3 o o o 