data_Na2NbB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   150.31
_cell_angle_beta   132.19
_cell_angle_gamma   57.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NbB
_chemical_formula_sum   'Na2 Nb1 B1'
_cell_volume   86.31
_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  0.0  0.51  0.7  1.0
  Na  Na2  1  0.0  0.0  0.84  1.0
  Nb  Nb3  1  0.0  0.51  0.98  1.0
  B  B0  1  0.0  0.0  0.77  1.0

data_Na2NbB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.01
_cell_length_c   6.19
_cell_angle_alpha   113.91
_cell_angle_beta   104.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NbB
_chemical_formula_sum   'Na2 Nb1 B1'
_cell_volume   86.31
_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  0.84  0.84  1.0
  Na  Na1  1  0.49  0.19  0.19  1.0
  Nb  Nb2  1  0.49  0.47  0.47  1.0
  B  B3  1  0.0  0.77  0.77  1.0

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