data_NaLi2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.5
_cell_angle_alpha   102.53
_cell_angle_beta   102.53
_cell_angle_gamma   32.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Mg
_chemical_formula_sum   'Na1 Li2 Mg1'
_cell_volume   94.88
_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  Na3  1  0.89  0.0  0.23  1.0
  Li  Li0  1  0.85  0.0  0.02  1.0
  Li  Li1  1  0.88  0.0  0.93  1.0
  Mg  Mg2  1  0.93  0.0  0.86  1.0

data_NaLi2Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.5
_cell_length_c   5.72
_cell_angle_alpha   102.53
_cell_angle_beta   106.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Mg
_chemical_formula_sum   'Na1 Li2 Mg1'
_cell_volume   94.88
_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  0.23  0.89  1.0
  Li  Li1  1  0.0  0.02  0.85  1.0
  Li  Li2  1  0.0  0.93  0.88  1.0
  Mg  Mg3  1  0.0  0.86  0.93  1.0

Na Li Li Mg
Na Li Li Mg 0 1 o o o 1 2 o o - 2 3 o o o 
NaLi2Mg crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NaLi2Mg cluster. Na(1) is bonded in a distorted single-bond geometry to one Li(1) atom. The Na(1)-Li(1) bond length is 1.12 Å. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a bent 150 degrees geometry to one Na(1) and one Li(2) atom. The Li(1)-Li(2) bond length is 0.58 Å. In the second Li site, Li(2) is bonded in a distorted linear geometry to one Li(1) and one Mg(1) atom. The Li(2)-Mg(1) bond length is 0.50 Å. Mg(1) is bonded in a single-bond geometry to one Li(2) atom.