data_NbAl2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   137.24
_cell_angle_beta   137.24
_cell_angle_gamma   62.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2As
_chemical_formula_sum   'Nb1 Al2 As1'
_cell_volume   65.65
_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  0.0  0.0  0.49  1.0
  Al  Al0  1  0.91  0.0  0.25  1.0
  Al  Al1  1  0.0  0.91  0.25  1.0
  As  As2  1  0.0  0.0  0.0  1.0

data_NbAl2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   121.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbAl2As
_chemical_formula_sum   'Nb2 Al4 As2'
_cell_volume   131.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.49  1.0
  Al  Al1  4  0.04  0.96  0.33  1.0
  As  As2  2  0.0  0.0  0.0  1.0

Nb Al Al As