data_NaAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   6.01
_cell_angle_alpha   96.6
_cell_angle_beta   96.6
_cell_angle_gamma   33.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAl
_chemical_formula_sum   'Na2 Al2'
_cell_volume   89.46
_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
  Na  Na2  1  0.54  0.0  0.2  1.0
  Na  Na3  1  0.76  0.0  0.77  1.0
  Al  Al0  1  0.23  0.0  0.55  1.0
  Al  Al1  1  0.06  0.0  0.42  1.0

data_NaAl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.99
_cell_length_b   5.23
_cell_length_c   6.01
_cell_angle_alpha   96.6
_cell_angle_beta   90.0
_cell_angle_gamma   106.64
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NaAl
_chemical_formula_sum   'Na2 Al2'
_cell_volume   89.46
_cell_formula_units_Z   2
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
  Na  Na0  2  0.0  0.11  0.78  1.0
  Al  Al1  2  0.0  0.42  0.44  1.0

Na Na Al Al
Na Na Al Al 0 3 o o o 0 3 + o o 0 2 o o o 0 0 + - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 + o o 1 1 + - o 1 3 + o o 2 3 o o o 