data_NaNb2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.44
_cell_angle_alpha   120.95
_cell_angle_beta   120.95
_cell_angle_gamma   33.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNb2B
_chemical_formula_sum   'Na1 Nb2 B1'
_cell_volume   69.57
_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
  Na  Na1  1  0.07  0.0  0.92  1.0
  Nb  Nb2  1  0.42  0.0  0.46  1.0
  Nb  Nb3  1  0.59  0.0  0.23  1.0
  B  B0  1  0.68  0.0  0.86  1.0

data_NaNb2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   5.24
_cell_length_c   5.27
_cell_angle_alpha   62.35
_cell_angle_beta   73.33
_cell_angle_gamma   73.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNb2B
_chemical_formula_sum   'Na1 Nb2 B1'
_cell_volume   69.57
_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
  Na  Na0  1  0.0  0.15  0.92  1.0
  Nb  Nb1  1  0.0  0.36  0.23  1.0
  Nb  Nb2  1  0.0  0.95  0.46  1.0
  B  B3  1  0.0  0.82  0.86  1.0

Na Nb Nb B
Na Nb Nb B 0 3 - o o 0 2 o o + 1 2 o o o 1 3 o o o 2 3 o o - 