data_Na2LaMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   4.07
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LaMg
_chemical_formula_sum   'Na2 La1 Mg1'
_cell_volume   132.02
_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  Na2  1  0.81  0.03  0.79  1.0
  Na  Na3  1  0.0  0.0  0.07  1.0
  La  La0  1  0.81  0.03  0.75  1.0
  Mg  Mg1  1  0.0  0.0  0.78  1.0

data_Na2LaMg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.07
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LaMg
_chemical_formula_sum   'Na2 La1 Mg1'
_cell_volume   132.02
_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  Na0  1  0.0  0.0  0.07  1.0
  Na  Na1  1  0.81  0.03  0.79  1.0
  La  La2  1  0.81  0.03  0.75  1.0
  Mg  Mg3  1  0.0  0.0  0.78  1.0

Na Na La Mg
Na Na La Mg 0 2 o o o 0 1 + o + 0 3 + o o 1 2 - o - 1 3 o o - 2 3 + o o 