data_NbAl2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   135.59
_cell_angle_beta   135.59
_cell_angle_gamma   64.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2B
_chemical_formula_sum   'Nb1 Al2 B1'
_cell_volume   53.77
_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  Nb3  1  0.82  0.0  0.03  1.0
  Al  Al0  1  0.0  0.0  0.07  1.0
  Al  Al1  1  0.0  0.82  0.03  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_NbAl2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   4.81
_cell_angle_alpha   112.21
_cell_angle_beta   112.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2B
_chemical_formula_sum   'Nb1 Al2 B1'
_cell_volume   53.77
_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  0.03  0.21  0.21  1.0
  Al  Al1  1  0.07  0.07  0.07  1.0
  Al  Al2  1  0.21  0.03  0.21  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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