data_NbAlGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlGa2
_chemical_formula_sum   'Nb1 Al1 Ga2'
_cell_volume   69.27
_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  0.97  0.0  0.31  1.0
  Al  Al0  1  0.0  0.0  0.26  1.0
  Ga  Ga1  1  0.97  0.0  0.03  1.0
  Ga  Ga2  1  0.0  0.0  0.41  1.0

data_NbAlGa2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbAlGa2
_chemical_formula_sum   'Nb1 Al1 Ga2'
_cell_volume   69.29
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.97  0.0  0.31  1.0
  Al  Al1  1  0.0  0.0  0.26  1.0
  Ga  Ga2  1  0.0  0.0  0.41  1.0
  Ga  Ga3  1  0.97  0.0  0.03  1.0

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