data_Nb4AlN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   24.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4AlN3
_chemical_formula_sum   'Nb8 Al2 N6'
_cell_volume   204.47
_cell_formula_units_Z   2
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  0.55  0.9  0.18  1.0
  Nb  Nb1  1  0.0  0.79  0.25  1.0
  Nb  Nb2  1  0.0  0.79  0.96  1.0
  Nb  Nb3  1  0.55  0.9  0.47  1.0
  Nb  Nb4  1  0.0  0.0  0.55  1.0
  Nb  Nb5  1  0.0  0.0  0.89  1.0
  Nb  Nb6  1  0.0  0.0  0.33  1.0
  Nb  Nb7  1  0.0  0.0  0.11  1.0
  Al  Al8  1  0.55  0.9  0.33  1.0
  Al  Al9  1  0.0  0.79  0.11  1.0
  N  N10  1  0.0  0.0  0.0  1.0
  N  N11  1  0.0  0.0  0.22  1.0
  N  N12  1  0.0  0.79  0.82  1.0
  N  N13  1  0.55  0.9  0.62  1.0
  N  N14  1  0.55  0.9  0.6  1.0
  N  N15  1  0.0  0.79  0.83  1.0

data_Nb4AlN3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   24.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4AlN3
_chemical_formula_sum   'Nb8 Al2 N6'
_cell_volume   204.47
_cell_formula_units_Z   2
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  0.11  1.0
  Nb  Nb1  1  0.0  0.0  0.33  1.0
  Nb  Nb2  1  0.0  0.0  0.55  1.0
  Nb  Nb3  1  0.0  0.0  0.89  1.0
  Nb  Nb4  1  0.0  0.79  0.25  1.0
  Nb  Nb5  1  0.0  0.79  0.96  1.0
  Nb  Nb6  1  0.55  0.9  0.18  1.0
  Nb  Nb7  1  0.55  0.9  0.47  1.0
  Al  Al8  1  0.0  0.79  0.11  1.0
  Al  Al9  1  0.55  0.9  0.33  1.0
  N  N10  1  0.0  0.0  0.0  1.0
  N  N11  1  0.0  0.0  0.22  1.0
  N  N12  1  0.0  0.79  0.82  1.0
  N  N13  1  0.0  0.79  0.83  1.0
  N  N14  1  0.55  0.9  0.6  1.0
  N  N15  1  0.55  0.9  0.62  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Al Al N N N N N N