data_BaLiMg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiMg4
_chemical_formula_sum   'Ba1 Li1 Mg4'
_cell_volume   175.48
_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
  Ba  Ba0  1  0.67  0.67  0.67  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.57  0.57  0.32  1.0
  Mg  Mg3  1  0.57  0.32  0.57  1.0
  Mg  Mg4  1  0.32  0.57  0.57  1.0
  Mg  Mg5  1  0.32  0.32  0.32  1.0

data_BaLiMg4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   15.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLiMg4
_chemical_formula_sum   'Ba3 Li3 Mg12'
_cell_volume   526.43
_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
  Ba  Ba0  3  0.0  0.0  0.33  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Mg  Mg2  9  0.16  0.08  0.52  1.0
  Mg  Mg3  3  0.0  0.0  0.68  1.0

Ba Li Mg Mg Mg Mg
LiBaMg4 crystallizes in the trigonal R3m space group. Li(1) is bonded in a trigonal planar geometry to three equivalent Ba(1) atoms. All Li(1)-Ba(1) bond lengths are 3.63 Å. Ba(1) is bonded to three equivalent Li(1), three equivalent Mg(2), and six equivalent Mg(1) atoms to form a mixture of edge and corner-sharing BaLi3Mg9 cuboctahedra. All Ba(1)-Mg(2) bond lengths are 3.63 Å. There are three shorter (2.93 Å) and three longer (3.61 Å) Ba(1)-Mg(1) bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent Mg(1) atoms. All Mg(2)-Mg(1) bond lengths are 2.64 Å. In the second Mg site, Mg(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(2), and two equivalent Mg(1) atoms. Both Mg(1)-Mg(1) bond lengths are 1.53 Å.