data_NaY2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   7.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaY2Al
_chemical_formula_sum   'Na1 Y2 Al1'
_cell_volume   112.13
_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
  Na  Na1  1  0.0  0.0  0.3  1.0
  Y  Y2  1  0.96  0.96  0.01  1.0
  Y  Y3  1  0.0  0.0  0.1  1.0
  Al  Al0  1  0.96  0.96  0.59  1.0

data_NaY2Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   7.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaY2Al
_chemical_formula_sum   'Na2 Y4 Al2'
_cell_volume   224.27
_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
  Na  Na0  2  0.0  0.0  0.3  1.0
  Y  Y1  2  0.0  0.0  0.1  1.0
  Y  Y2  2  0.46  0.5  0.01  1.0
  Al  Al3  2  0.46  0.5  0.59  1.0

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