data_NaMgAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   4.0
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMgAl2
_chemical_formula_sum   'Na1 Mg1 Al2'
_cell_volume   89.02
_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  Na3  1  0.0  0.0  0.69  1.0
  Mg  Mg2  1  0.5  1.0  0.35  1.0
  Al  Al0  1  0.5  1.0  0.4  1.0
  Al  Al1  1  0.0  0.0  0.68  1.0

data_NaMgAl2
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.0
_cell_length_b   4.0
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   NaMgAl2
_chemical_formula_sum   'Na1 Mg1 Al2'
_cell_volume   89.02
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  0.0  0.69  1.0
  Mg  Mg1  1  0.5  0.0  0.35  1.0
  Al  Al2  1  0.0  0.0  0.68  1.0
  Al  Al3  1  0.5  0.0  0.4  1.0

Na Mg Al Al
Na Mg Al Al 0 3 o o o 1 2 o o o 