data_Na5Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   8.3
_cell_angle_alpha   104.84
_cell_angle_beta   104.84
_cell_angle_gamma   30.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Al
_chemical_formula_sum   'Na5 Al1'
_cell_volume   178.83
_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
  Na  Na1  1  0.8  0.0  0.51  1.0
  Na  Na2  1  0.92  0.0  0.53  1.0
  Na  Na3  1  0.57  0.0  0.05  1.0
  Na  Na4  1  0.33  0.0  0.01  1.0
  Na  Na5  1  0.12  0.0  0.6  1.0
  Al  Al0  1  0.71  0.0  0.97  1.0

data_Na5Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   6.68
_cell_length_c   8.3
_cell_angle_alpha   104.84
_cell_angle_beta   90.0
_cell_angle_gamma   105.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Al
_chemical_formula_sum   'Na5 Al1'
_cell_volume   178.83
_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
  Na  Na0  1  0.0  0.08  0.47  1.0
  Na  Na1  1  0.0  0.2  0.49  1.0
  Na  Na2  1  0.0  0.43  0.95  1.0
  Na  Na3  1  0.0  0.67  0.99  1.0
  Na  Na4  1  0.0  0.88  0.4  1.0
  Al  Al5  1  0.0  0.29  0.03  1.0

Na Na Na Na Na Al
Na Na Na Na Na Al 0 1 o o o 1 4 + o o 2 5 o o - 2 3 o o o 