data_NaLiMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiMg2
_chemical_formula_sum   'Na1 Li1 Mg2'
_cell_volume   97.73
_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  0.83  0.83  0.83  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.66  0.66  0.66  1.0
  Mg  Mg2  1  0.48  0.48  0.48  1.0

data_NaLiMg2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaLiMg2
_chemical_formula_sum   'Na3 Li3 Mg6'
_cell_volume   293.18
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.17  1.0
  Li  Li1  3  0.0  0.0  -0.0  1.0
  Mg  Mg2  3  0.0  0.0  0.34  1.0
  Mg  Mg3  3  0.0  0.0  0.52  1.0

Na Li Mg Mg
Na Li Mg Mg 0 2 o o o 0 1 + + + 2 3 o o o 
NaLiMg2 crystallizes in the trigonal R3m space group. Na(1) is bonded to one Li(1), one Mg(1), and three equivalent Mg(2) atoms to form distorted NaLiMg4 trigonal bipyramids that share corners with six equivalent Na(1)LiMg4 trigonal bipyramids,  a cornercorner with one Mg(2)Na3Mg trigonal pyramid, corners with three equivalent Li(1)NaMg3 trigonal pyramids, and edges with three equivalent Mg(1)NaLi3Mg trigonal bipyramids. The Na(1)-Li(1) bond length is 2.18 Å. The Na(1)-Mg(1) bond length is 2.18 Å. All Na(1)-Mg(2) bond lengths are 2.99 Å. Li(1) is bonded to one Na(1) and three equivalent Mg(1) atoms to form LiNaMg3 trigonal pyramids that share  a cornercorner with one Mg(1)NaLi3Mg trigonal bipyramid, corners with three equivalent Na(1)LiMg4 trigonal bipyramids, corners with six equivalent Li(1)NaMg3 trigonal pyramids, and edges with three equivalent Mg(2)Na3Mg trigonal pyramids. All Li(1)-Mg(1) bond lengths are 2.99 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Na(1), three equivalent Li(1), and one Mg(2) atom to form distorted MgNaLi3Mg trigonal bipyramids that share corners with six equivalent Mg(1)NaLi3Mg trigonal bipyramids,  a cornercorner with one Li(1)NaMg3 trigonal pyramid, corners with three equivalent Mg(2)Na3Mg trigonal pyramids, and edges with three equivalent Na(1)LiMg4 trigonal bipyramids. The Mg(1)-Mg(2) bond length is 2.18 Å. In the second Mg site, Mg(2) is bonded to three equivalent Na(1) and one Mg(1) atom to form MgNa3Mg trigonal pyramids that share  a cornercorner with one Na(1)LiMg4 trigonal bipyramid, corners with three equivalent Mg(1)NaLi3Mg trigonal bipyramids, corners with six equivalent Mg(2)Na3Mg trigonal pyramids, and edges with three equivalent Li(1)NaMg3 trigonal pyramids.