data_NbAl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Si
_chemical_formula_sum   'Nb1 Al2 Si1'
_cell_volume   64.93
_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  Nb2  1  0.84  0.0  0.07  1.0
  Al  Al0  1  0.84  0.0  0.06  1.0
  Al  Al1  1  0.0  0.0  0.19  1.0
  Si  Si3  1  0.0  0.0  0.1  1.0

data_NbAl2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Si
_chemical_formula_sum   'Nb1 Al2 Si1'
_cell_volume   64.93
_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  0.84  0.0  0.07  1.0
  Al  Al1  1  0.0  0.0  0.19  1.0
  Al  Al2  1  0.84  0.0  0.06  1.0
  Si  Si3  1  0.0  0.0  0.1  1.0

Nb Al Al Si
Nb Al Al Si 0 1 o o o 0 3 + o o 1 3 + o o 2 3 o o o 