The crystal structure described by BaLi4 crystallizes in the hexagonal P6_3/mmc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent Li(3) and six equivalent Li(4) atoms to form face-sharing LiLi12 cuboctahedra. In the second Li site, Li(2) is bonded in a 10-coordinate geometry to one Li(2), three equivalent Li(4), and six equivalent Ba(1) atoms. In the third Li site, Li(3) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Li(3), six equivalent Li(4), and two equivalent Ba(1) atoms. In the fourth Li site, Li(4) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), three equivalent Li(3), three equivalent Li(4), and four equivalent Ba(1) atoms. Ba(1) is bonded in a 18-coordinate geometry to two equivalent Li(3), four equivalent Li(2), eight equivalent Li(4), and four equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_BaLi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.853
_cell_length_b   10.853
_cell_length_c   8.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   907.529
_cell_formula_units_Z   6
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  0.472  0.528  0.250  1.0
  Ba  Ba1  1  0.472  0.943  0.250  1.0
  Ba  Ba2  1  0.057  0.528  0.250  1.0
  Ba  Ba3  1  0.528  0.472  0.750  1.0
  Ba  Ba4  1  0.528  0.057  0.750  1.0
  Ba  Ba5  1  0.943  0.472  0.750  1.0
  Li  Li6  1  0.000  0.000  0.500  1.0
  Li  Li7  1  0.000  0.000  0.000  1.0
  Li  Li8  1  0.333  0.667  0.915  1.0
  Li  Li9  1  0.667  0.333  0.085  1.0
  Li  Li10  1  0.667  0.333  0.415  1.0
  Li  Li11  1  0.333  0.667  0.585  1.0
  Li  Li12  1  0.100  0.900  0.250  1.0
  Li  Li13  1  0.100  0.199  0.250  1.0
  Li  Li14  1  0.801  0.900  0.250  1.0
  Li  Li15  1  0.900  0.100  0.750  1.0
  Li  Li16  1  0.900  0.801  0.750  1.0
  Li  Li17  1  0.199  0.100  0.750  1.0
  Li  Li18  1  0.164  0.836  0.933  1.0
  Li  Li19  1  0.164  0.327  0.933  1.0
  Li  Li20  1  0.673  0.836  0.933  1.0
  Li  Li21  1  0.836  0.164  0.067  1.0
  Li  Li22  1  0.836  0.673  0.067  1.0
  Li  Li23  1  0.327  0.164  0.067  1.0
  Li  Li24  1  0.836  0.164  0.433  1.0
  Li  Li25  1  0.836  0.673  0.433  1.0
  Li  Li26  1  0.327  0.164  0.433  1.0
  Li  Li27  1  0.164  0.836  0.567  1.0
  Li  Li28  1  0.164  0.327  0.567  1.0
  Li  Li29  1  0.673  0.836  0.567  1.0
[/CIF]
.
The crystal structure described by BaLi4 crystallizes in the hexagonal P6_3/mmc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent Li(3) and six equivalent Li(4) atoms to form face-sharing LiLi12 cuboctahedra. In the second Li site, Li(2) is bonded in a 10-coordinate geometry to one Li(2), three equivalent Li(4), and six equivalent Ba(1) atoms. In the third Li site, Li(3) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Li(3), six equivalent Li(4), and two equivalent Ba(1) atoms. In the fourth Li site, Li(4) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), three equivalent Li(3), three equivalent Li(4), and four equivalent Ba(1) atoms. Ba(1) is bonded in a 18-coordinate geometry to two equivalent Li(3), four equivalent Li(2), eight equivalent Li(4), and four equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_BaLi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.853
_cell_length_b   10.853
_cell_length_c   8.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   907.529
_cell_formula_units_Z   6
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  0.472  0.528  0.250  1.0
  Ba  Ba1  1  0.472  0.943  0.250  1.0
  Ba  Ba2  1  0.057  0.528  0.250  1.0
  Ba  Ba3  1  0.528  0.472  0.750  1.0
  Ba  Ba4  1  0.528  0.057  0.750  1.0
  Ba  Ba5  1  0.943  0.472  0.750  1.0
  Li  Li6  1  0.000  0.000  0.500  1.0
  Li  Li7  1  0.000  0.000  0.000  1.0
  Li  Li8  1  0.333  0.667  0.915  1.0
  Li  Li9  1  0.667  0.333  0.085  1.0
  Li  Li10  1  0.667  0.333  0.415  1.0
  Li  Li11  1  0.333  0.667  0.585  1.0
  Li  Li12  1  0.100  0.900  0.250  1.0
  Li  Li13  1  0.100  0.199  0.250  1.0
  Li  Li14  1  0.801  0.900  0.250  1.0
  Li  Li15  1  0.900  0.100  0.750  1.0
  Li  Li16  1  0.900  0.801  0.750  1.0
  Li  Li17  1  0.199  0.100  0.750  1.0
  Li  Li18  1  0.164  0.836  0.933  1.0
  Li  Li19  1  0.164  0.327  0.933  1.0
  Li  Li20  1  0.673  0.836  0.933  1.0
  Li  Li21  1  0.836  0.164  0.067  1.0
  Li  Li22  1  0.836  0.673  0.067  1.0
  Li  Li23  1  0.327  0.164  0.067  1.0
  Li  Li24  1  0.836  0.164  0.433  1.0
  Li  Li25  1  0.836  0.673  0.433  1.0
  Li  Li26  1  0.327  0.164  0.433  1.0
  Li  Li27  1  0.164  0.836  0.567  1.0
  Li  Li28  1  0.164  0.327  0.567  1.0
  Li  Li29  1  0.673  0.836  0.567  1.0
[/CIF]
.