data_Na2CaAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   5.87
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   93.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaAl
_chemical_formula_sum   'Na2 Ca1 Al1'
_cell_volume   116.2
_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  0.63  0.93  0.31  1.0
  Na  Na3  1  0.54  0.93  0.37  1.0
  Ca  Ca1  1  0.58  0.0  0.84  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Na2CaAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   5.69
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaAl
_chemical_formula_sum   'Na2 Ca1 Al1'
_cell_volume   116.2
_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  0.37  0.69  0.07  1.0
  Na  Na1  1  0.46  0.63  0.07  1.0
  Ca  Ca2  1  0.42  0.16  0.0  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

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