The material described by Li3NaBaB6O12 crystallizes in the trigonal R-3 space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Li(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one B(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one B(2)O4 tetrahedra. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form BO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent B(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the second B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Na(1), one Ba(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Li(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), and two equivalent B(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1), one Ba(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNaLi3(BO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.399
_cell_length_b   8.399
_cell_length_c   8.399
_cell_angle_alpha   69.383
_cell_angle_beta   69.383
_cell_angle_gamma   69.383
_symmetry_Int_Tables_number   1
_cell_volume   501.143
_cell_formula_units_Z   2
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  0.852  0.852  0.852  1.0
  Ba  Ba1  1  0.148  0.148  0.148  1.0
  Na  Na2  1  0.669  0.669  0.669  1.0
  Na  Na3  1  0.331  0.331  0.331  1.0
  Li  Li4  1  0.783  0.599  0.280  1.0
  Li  Li5  1  0.280  0.783  0.599  1.0
  Li  Li6  1  0.599  0.280  0.783  1.0
  Li  Li7  1  0.217  0.401  0.720  1.0
  Li  Li8  1  0.720  0.217  0.401  1.0
  Li  Li9  1  0.401  0.720  0.217  1.0
  B  B10  1  0.693  0.485  0.067  1.0
  B  B11  1  0.067  0.693  0.485  1.0
  B  B12  1  0.485  0.067  0.693  1.0
  B  B13  1  0.307  0.515  0.933  1.0
  B  B14  1  0.933  0.307  0.515  1.0
  B  B15  1  0.515  0.933  0.307  1.0
  B  B16  1  0.133  0.686  0.167  1.0
  B  B17  1  0.167  0.133  0.686  1.0
  B  B18  1  0.686  0.167  0.133  1.0
  B  B19  1  0.867  0.314  0.833  1.0
  B  B20  1  0.833  0.867  0.314  1.0
  B  B21  1  0.314  0.833  0.867  1.0
  O  O22  1  0.904  0.810  0.471  1.0
  O  O23  1  0.471  0.904  0.810  1.0
  O  O24  1  0.810  0.471  0.904  1.0
  O  O25  1  0.096  0.190  0.529  1.0
  O  O26  1  0.529  0.096  0.190  1.0
  O  O27  1  0.190  0.529  0.096  1.0
  O  O28  1  0.658  0.823  0.378  1.0
  O  O29  1  0.378  0.658  0.823  1.0
  O  O30  1  0.823  0.378  0.658  1.0
  O  O31  1  0.342  0.177  0.622  1.0
  O  O32  1  0.622  0.342  0.177  1.0
  O  O33  1  0.177  0.622  0.342  1.0
  O  O34  1  0.943  0.760  0.186  1.0
  O  O35  1  0.186  0.943  0.760  1.0
  O  O36  1  0.760  0.186  0.943  1.0
  O  O37  1  0.057  0.240  0.814  1.0
  O  O38  1  0.814  0.057  0.240  1.0
  O  O39  1  0.240  0.814  0.057  1.0
  O  O40  1  0.652  0.633  0.118  1.0
  O  O41  1  0.118  0.652  0.633  1.0
  O  O42  1  0.633  0.118  0.652  1.0
  O  O43  1  0.348  0.367  0.882  1.0
  O  O44  1  0.882  0.348  0.367  1.0
  O  O45  1  0.367  0.882  0.348  1.0
[/CIF]
.
The material described by Li3NaBaB6O12 crystallizes in the trigonal R-3 space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Li(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one B(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one B(2)O4 tetrahedra. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form BO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent B(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the second B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Na(1), one Ba(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Li(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), and two equivalent B(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1), one Ba(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNaLi3(BO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.399
_cell_length_b   8.399
_cell_length_c   8.399
_cell_angle_alpha   69.383
_cell_angle_beta   69.383
_cell_angle_gamma   69.383
_symmetry_Int_Tables_number   1
_cell_volume   501.143
_cell_formula_units_Z   2
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  0.852  0.852  0.852  1.0
  Ba  Ba1  1  0.148  0.148  0.148  1.0
  Na  Na2  1  0.669  0.669  0.669  1.0
  Na  Na3  1  0.331  0.331  0.331  1.0
  Li  Li4  1  0.783  0.599  0.280  1.0
  Li  Li5  1  0.280  0.783  0.599  1.0
  Li  Li6  1  0.599  0.280  0.783  1.0
  Li  Li7  1  0.217  0.401  0.720  1.0
  Li  Li8  1  0.720  0.217  0.401  1.0
  Li  Li9  1  0.401  0.720  0.217  1.0
  B  B10  1  0.693  0.485  0.067  1.0
  B  B11  1  0.067  0.693  0.485  1.0
  B  B12  1  0.485  0.067  0.693  1.0
  B  B13  1  0.307  0.515  0.933  1.0
  B  B14  1  0.933  0.307  0.515  1.0
  B  B15  1  0.515  0.933  0.307  1.0
  B  B16  1  0.133  0.686  0.167  1.0
  B  B17  1  0.167  0.133  0.686  1.0
  B  B18  1  0.686  0.167  0.133  1.0
  B  B19  1  0.867  0.314  0.833  1.0
  B  B20  1  0.833  0.867  0.314  1.0
  B  B21  1  0.314  0.833  0.867  1.0
  O  O22  1  0.904  0.810  0.471  1.0
  O  O23  1  0.471  0.904  0.810  1.0
  O  O24  1  0.810  0.471  0.904  1.0
  O  O25  1  0.096  0.190  0.529  1.0
  O  O26  1  0.529  0.096  0.190  1.0
  O  O27  1  0.190  0.529  0.096  1.0
  O  O28  1  0.658  0.823  0.378  1.0
  O  O29  1  0.378  0.658  0.823  1.0
  O  O30  1  0.823  0.378  0.658  1.0
  O  O31  1  0.342  0.177  0.622  1.0
  O  O32  1  0.622  0.342  0.177  1.0
  O  O33  1  0.177  0.622  0.342  1.0
  O  O34  1  0.943  0.760  0.186  1.0
  O  O35  1  0.186  0.943  0.760  1.0
  O  O36  1  0.760  0.186  0.943  1.0
  O  O37  1  0.057  0.240  0.814  1.0
  O  O38  1  0.814  0.057  0.240  1.0
  O  O39  1  0.240  0.814  0.057  1.0
  O  O40  1  0.652  0.633  0.118  1.0
  O  O41  1  0.118  0.652  0.633  1.0
  O  O42  1  0.633  0.118  0.652  1.0
  O  O43  1  0.348  0.367  0.882  1.0
  O  O44  1  0.882  0.348  0.367  1.0
  O  O45  1  0.367  0.882  0.348  1.0
[/CIF]
.