data_Li2YMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   5.41
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YMg
_chemical_formula_sum   'Li2 Y1 Mg1'
_cell_volume   100.18
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.68  0.0  0.76  1.0
  Y  Y3  1  0.0  0.71  0.76  1.0
  Mg  Mg2  1  0.68  0.71  0.0  1.0

data_Li2YMg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.41
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YMg
_chemical_formula_sum   'Li2 Y1 Mg1'
_cell_volume   100.18
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.68  0.0  0.76  1.0
  Y  Y2  1  0.0  0.71  0.76  1.0
  Mg  Mg3  1  0.68  0.71  0.0  1.0

Li Li Y Mg
Li Li Y Mg 0 3 - - o 0 1 - o - 0 2 o - - 1 2 + - o 1 3 o - + 2 3 - o + 