data_Na2CaAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   135.7
_cell_angle_beta   135.7
_cell_angle_gamma   64.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaAl
_chemical_formula_sum   'Na2 Ca1 Al1'
_cell_volume   115.43
_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  Na2  1  0.0  0.34  0.63  1.0
  Na  Na3  1  0.34  0.0  0.63  1.0
  Ca  Ca1  1  0.0  0.0  0.26  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Na2CaAl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   122.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2CaAl
_chemical_formula_sum   'Na4 Ca2 Al2'
_cell_volume   230.86
_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  4  0.33  0.33  0.29  1.0
  Ca  Ca1  2  0.0  0.0  0.26  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0

Na Na Ca Al