data_NbAlGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   4.92
_cell_angle_alpha   96.23
_cell_angle_beta   96.23
_cell_angle_gamma   32.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlGa2
_chemical_formula_sum   'Nb1 Al1 Ga2'
_cell_volume   67.13
_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  0.57  0.0  0.45  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.19  0.0  0.28  1.0
  Ga  Ga2  1  0.95  0.0  0.61  1.0

data_NbAlGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.92
_cell_length_c   5.05
_cell_angle_alpha   96.23
_cell_angle_beta   106.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlGa2
_chemical_formula_sum   'Nb1 Al1 Ga2'
_cell_volume   67.13
_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  0.0  0.45  0.57  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.0  0.28  0.19  1.0
  Ga  Ga3  1  0.0  0.61  0.95  1.0

Nb Al Ga Ga
Nb Al Ga Ga 0 2 o o o 0 3 o o o 1 3 - o - 1 2 o o o 2 3 - o o 