data_Na2LiCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.42
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiCu
_chemical_formula_sum   'Na2 Li1 Cu1'
_cell_volume   90.27
_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  0.18  0.71  0.36  1.0
  Na  Na3  1  0.59  0.0  0.67  1.0
  Li  Li1  1  0.62  0.0  0.62  1.0
  Cu  Cu0  1  0.01  0.71  0.67  1.0

data_Na2LiCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.42
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiCu
_chemical_formula_sum   'Na2 Li1 Cu1'
_cell_volume   90.27
_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  0.18  0.71  0.36  1.0
  Na  Na1  1  0.59  0.0  0.67  1.0
  Li  Li2  1  0.62  0.0  0.62  1.0
  Cu  Cu3  1  0.01  0.71  0.67  1.0

Na Na Li Cu
Na Na Li Cu 0 3 o o o 0 2 - + o 0 2 o + o 0 1 - + o 0 1 o + o 0 0 + o o 0 0 o + o 1 2 o o o 1 3 + - o 2 3 + - o 