data_Ba2LiMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiMg
_chemical_formula_sum   'Ba2 Li1 Mg1'
_cell_volume   169.54
_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  0.59  0.59  0.59  1.0
  Ba  Ba1  1  0.2  0.2  0.2  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.39  0.39  0.39  1.0

data_Ba2LiMg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   15.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2LiMg
_chemical_formula_sum   'Ba6 Li3 Mg3'
_cell_volume   508.63
_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  0.41  1.0
  Ba  Ba1  3  0.0  0.0  0.8  1.0
  Li  Li2  3  0.0  0.0  0.0  1.0
  Mg  Mg3  3  0.0  0.0  0.61  1.0

Ba Ba Li Mg
Ba Ba Li Mg 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 o o + 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
LiBa2Mg crystallizes in the trigonal R3m space group. Li(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form distorted corner-sharing LiBa4 tetrahedra. The Li(1)-Ba(2) bond length is 2.99 Å. All Li(1)-Ba(1) bond lengths are 3.77 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to three equivalent Li(1) and one Mg(1) atom. The Ba(1)-Mg(1) bond length is 2.99 Å. In the second Ba site, Ba(2) is bonded in a distorted linear geometry to one Li(1) and one Mg(1) atom. The Ba(2)-Mg(1) bond length is 2.99 Å. Mg(1) is bonded in a linear geometry to one Ba(1) and one Ba(2) atom.