data_Nb3Al5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69
_cell_length_b   7.69
_cell_length_c   7.69
_cell_angle_alpha   96.52
_cell_angle_beta   96.52
_cell_angle_gamma   140.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Al5
_chemical_formula_sum   'Nb6 Al10'
_cell_volume   271.22
_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  Nb10  1  0.0  0.0  0.3  1.0
  Nb  Nb11  1  0.0  0.0  0.89  1.0
  Nb  Nb12  1  0.95  0.16  0.59  1.0
  Nb  Nb13  1  0.16  0.95  0.0  1.0
  Nb  Nb14  1  0.95  0.07  0.0  1.0
  Nb  Nb15  1  0.16  0.05  0.59  1.0
  Al  Al0  1  0.0  0.12  0.3  1.0
  Al  Al1  1  0.12  0.0  0.3  1.0
  Al  Al2  1  0.74  0.58  0.0  1.0
  Al  Al3  1  0.38  0.54  0.59  1.0
  Al  Al4  1  0.62  0.54  0.0  1.0
  Al  Al5  1  0.49  0.58  0.59  1.0
  Al  Al6  1  0.7  0.62  0.0  1.0
  Al  Al7  1  0.42  0.49  0.59  1.0
  Al  Al8  1  0.54  0.62  0.59  1.0
  Al  Al9  1  0.58  0.49  0.0  1.0

data_Nb3Al5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.18
_cell_length_b   7.69
_cell_length_c   7.69
_cell_angle_alpha   83.48
_cell_angle_beta   70.3
_cell_angle_gamma   70.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Al5
_chemical_formula_sum   'Nb6 Al10'
_cell_volume   271.22
_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  0.07  -0.0  0.88  1.0
  Nb  Nb1  1  0.11  0.89  0.0  1.0
  Nb  Nb2  1  0.46  0.59  0.12  1.0
  Nb  Nb3  1  0.57  0.59  0.79  1.0
  Nb  Nb4  1  0.7  0.3  0.0  1.0
  Nb  Nb5  1  0.95  0.0  0.21  1.0
  Al  Al6  1  0.03  0.59  0.91  1.0
  Al  Al7  1  0.49  -0.0  0.09  1.0
  Al  Al8  1  0.54  0.0  0.09  1.0
  Al  Al9  1  0.58  0.0  0.16  1.0
  Al  Al10  1  0.62  0.0  0.07  1.0
  Al  Al11  1  0.7  0.3  0.12  1.0
  Al  Al12  1  0.82  0.3  0.88  1.0
  Al  Al13  1  0.9  0.59  0.93  1.0
  Al  Al14  1  0.95  0.59  0.84  1.0
  Al  Al15  1  0.99  0.59  0.91  1.0

Nb Nb Nb Nb Nb Nb Al Al Al Al Al Al Al Al Al Al