data_Nb3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   8.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3B
_chemical_formula_sum   'Nb3 B1'
_cell_volume   63.21
_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  0.0  0.0  0.13  1.0
  Nb  Nb2  1  0.49  0.86  0.57  1.0
  Nb  Nb3  1  0.49  0.86  0.7  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Nb3B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   8.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3B
_chemical_formula_sum   'Nb3 B1'
_cell_volume   63.21
_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  Nb0  1  0.0  0.0  0.13  1.0
  Nb  Nb1  1  0.49  0.86  0.57  1.0
  Nb  Nb2  1  0.49  0.86  0.7  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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