data_BaLi4Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi4Mg
_chemical_formula_sum   'Ba1 Li4 Mg1'
_cell_volume   157.59
_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  0.14  0.14  0.14  1.0
  Li  Li1  1  0.19  0.19  0.39  1.0
  Li  Li2  1  0.19  0.39  0.19  1.0
  Li  Li3  1  0.39  0.19  0.19  1.0
  Li  Li4  1  0.39  0.39  0.39  1.0
  Mg  Mg5  1  0.0  0.0  0.0  1.0

data_BaLi4Mg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   14.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLi4Mg
_chemical_formula_sum   'Ba3 Li12 Mg3'
_cell_volume   472.78
_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  0.86  1.0
  Li  Li1  9  0.07  0.13  0.75  1.0
  Li  Li2  3  0.0  0.0  0.61  1.0
  Mg  Mg3  3  0.0  0.0  0.0  1.0

Ba Li Li Li Li Mg
Li4BaMg crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Ba(1), and one Mg(1) atom. The Li(1)-Li(2) bond length is 2.08 Å. Both Li(1)-Li(1) bond lengths are 1.20 Å. The Li(1)-Ba(1) bond length is 1.78 Å. The Li(1)-Mg(1) bond length is 3.04 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Ba(1) atoms. All Li(2)-Ba(1) bond lengths are 3.75 Å. Ba(1) is bonded in a 4-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and one Mg(1) atom. The Ba(1)-Mg(1) bond length is 2.13 Å. Mg(1) is bonded in a distorted tetrahedral geometry to three equivalent Li(1) and one Ba(1) atom.