The material structure described by Na6BaO4 crystallizes in the cubic I-43m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3) and three equivalent O(1) atoms to form distorted NaO4 tetrahedra that share  a cornercorner with one Ba(1)O4 tetrahedra, corners with three equivalent Na(2)O4 tetrahedra, corners with nine equivalent Na(1)O4 tetrahedra,  an edgeedge with one Ba(1)O4 tetrahedra, and edges with five equivalent Na(2)O4 tetrahedra. In the second Na site, Na(2) is bonded to one O(3) and three equivalent O(1) atoms to form distorted NaO4 tetrahedra that share corners with three equivalent Na(1)O4 tetrahedra, corners with three equivalent Ba(1)O4 tetrahedra, corners with nine equivalent Na(2)O4 tetrahedra, and edges with five equivalent Na(1)O4 tetrahedra. Ba(1) is bonded to one O(2) and three equivalent O(1) atoms to form BaO4 tetrahedra that share corners with three equivalent Na(1)O4 tetrahedra, corners with three equivalent Ba(1)O4 tetrahedra, corners with nine equivalent Na(2)O4 tetrahedra, and edges with three equivalent Na(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Na(1), three equivalent Na(2), and one Ba(1) atom to form distorted OBaNa6 pentagonal bipyramids that share corners with two equivalent O(1)BaNa6 pentagonal bipyramids,  a cornercorner with one O(2)Ba4 tetrahedra, and edges with six equivalent O(1)BaNa6 pentagonal bipyramids. In the second O site, O(2) is bonded to four equivalent Ba(1) atoms to form corner-sharing OBa4 tetrahedra. In the third O site, O(3) is bonded in a distorted body-centered cubic geometry to four equivalent Na(1) and four equivalent Na(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNa6O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.977
_cell_length_b   9.977
_cell_length_c   9.977
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   764.541
_cell_formula_units_Z   4
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  0.749  0.000  0.000  1.0
  Ba  Ba1  1  0.251  0.251  0.251  1.0
  Ba  Ba2  1  0.000  0.749  0.000  1.0
  Ba  Ba3  1  0.000  0.000  0.749  1.0
  Na  Na4  1  0.720  0.472  0.000  1.0
  Na  Na5  1  0.720  0.000  0.472  1.0
  Na  Na6  1  0.473  0.221  0.000  1.0
  Na  Na7  1  0.473  0.000  0.221  1.0
  Na  Na8  1  0.753  0.280  0.280  1.0
  Na  Na9  1  0.779  0.252  0.779  1.0
  Na  Na10  1  0.779  0.779  0.252  1.0
  Na  Na11  1  0.221  0.473  0.000  1.0
  Na  Na12  1  0.221  0.000  0.473  1.0
  Na  Na13  1  0.528  0.247  0.528  1.0
  Na  Na14  1  0.528  0.528  0.247  1.0
  Na  Na15  1  0.472  0.720  0.000  1.0
  Na  Na16  1  0.472  0.000  0.720  1.0
  Na  Na17  1  0.748  0.527  0.527  1.0
  Na  Na18  1  0.000  0.473  0.221  1.0
  Na  Na19  1  0.000  0.221  0.473  1.0
  Na  Na20  1  0.280  0.753  0.280  1.0
  Na  Na21  1  0.280  0.280  0.753  1.0
  Na  Na22  1  0.527  0.748  0.527  1.0
  Na  Na23  1  0.527  0.527  0.748  1.0
  Na  Na24  1  0.247  0.528  0.528  1.0
  Na  Na25  1  0.000  0.720  0.472  1.0
  Na  Na26  1  0.000  0.472  0.720  1.0
  Na  Na27  1  0.252  0.779  0.779  1.0
  O  O28  1  0.724  0.245  0.000  1.0
  O  O29  1  0.724  0.000  0.245  1.0
  O  O30  1  0.000  0.000  0.000  1.0
  O  O31  1  0.500  0.500  0.000  1.0
  O  O32  1  0.500  0.000  0.500  1.0
  O  O33  1  0.522  0.276  0.276  1.0
  O  O34  1  0.755  0.478  0.755  1.0
  O  O35  1  0.755  0.755  0.478  1.0
  O  O36  1  0.245  0.724  0.000  1.0
  O  O37  1  0.245  0.000  0.724  1.0
  O  O38  1  0.276  0.522  0.276  1.0
  O  O39  1  0.276  0.276  0.522  1.0
  O  O40  1  0.000  0.724  0.245  1.0
  O  O41  1  0.000  0.245  0.724  1.0
  O  O42  1  0.000  0.500  0.500  1.0
  O  O43  1  0.478  0.755  0.755  1.0
[/CIF]
.
The material structure described by Na6BaO4 crystallizes in the cubic I-43m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3) and three equivalent O(1) atoms to form distorted NaO4 tetrahedra that share  a cornercorner with one Ba(1)O4 tetrahedra, corners with three equivalent Na(2)O4 tetrahedra, corners with nine equivalent Na(1)O4 tetrahedra,  an edgeedge with one Ba(1)O4 tetrahedra, and edges with five equivalent Na(2)O4 tetrahedra. In the second Na site, Na(2) is bonded to one O(3) and three equivalent O(1) atoms to form distorted NaO4 tetrahedra that share corners with three equivalent Na(1)O4 tetrahedra, corners with three equivalent Ba(1)O4 tetrahedra, corners with nine equivalent Na(2)O4 tetrahedra, and edges with five equivalent Na(1)O4 tetrahedra. Ba(1) is bonded to one O(2) and three equivalent O(1) atoms to form BaO4 tetrahedra that share corners with three equivalent Na(1)O4 tetrahedra, corners with three equivalent Ba(1)O4 tetrahedra, corners with nine equivalent Na(2)O4 tetrahedra, and edges with three equivalent Na(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Na(1), three equivalent Na(2), and one Ba(1) atom to form distorted OBaNa6 pentagonal bipyramids that share corners with two equivalent O(1)BaNa6 pentagonal bipyramids,  a cornercorner with one O(2)Ba4 tetrahedra, and edges with six equivalent O(1)BaNa6 pentagonal bipyramids. In the second O site, O(2) is bonded to four equivalent Ba(1) atoms to form corner-sharing OBa4 tetrahedra. In the third O site, O(3) is bonded in a distorted body-centered cubic geometry to four equivalent Na(1) and four equivalent Na(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNa6O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.977
_cell_length_b   9.977
_cell_length_c   9.977
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   764.541
_cell_formula_units_Z   4
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  0.749  0.000  0.000  1.0
  Ba  Ba1  1  0.251  0.251  0.251  1.0
  Ba  Ba2  1  0.000  0.749  0.000  1.0
  Ba  Ba3  1  0.000  0.000  0.749  1.0
  Na  Na4  1  0.720  0.472  0.000  1.0
  Na  Na5  1  0.720  0.000  0.472  1.0
  Na  Na6  1  0.473  0.221  0.000  1.0
  Na  Na7  1  0.473  0.000  0.221  1.0
  Na  Na8  1  0.753  0.280  0.280  1.0
  Na  Na9  1  0.779  0.252  0.779  1.0
  Na  Na10  1  0.779  0.779  0.252  1.0
  Na  Na11  1  0.221  0.473  0.000  1.0
  Na  Na12  1  0.221  0.000  0.473  1.0
  Na  Na13  1  0.528  0.247  0.528  1.0
  Na  Na14  1  0.528  0.528  0.247  1.0
  Na  Na15  1  0.472  0.720  0.000  1.0
  Na  Na16  1  0.472  0.000  0.720  1.0
  Na  Na17  1  0.748  0.527  0.527  1.0
  Na  Na18  1  0.000  0.473  0.221  1.0
  Na  Na19  1  0.000  0.221  0.473  1.0
  Na  Na20  1  0.280  0.753  0.280  1.0
  Na  Na21  1  0.280  0.280  0.753  1.0
  Na  Na22  1  0.527  0.748  0.527  1.0
  Na  Na23  1  0.527  0.527  0.748  1.0
  Na  Na24  1  0.247  0.528  0.528  1.0
  Na  Na25  1  0.000  0.720  0.472  1.0
  Na  Na26  1  0.000  0.472  0.720  1.0
  Na  Na27  1  0.252  0.779  0.779  1.0
  O  O28  1  0.724  0.245  0.000  1.0
  O  O29  1  0.724  0.000  0.245  1.0
  O  O30  1  0.000  0.000  0.000  1.0
  O  O31  1  0.500  0.500  0.000  1.0
  O  O32  1  0.500  0.000  0.500  1.0
  O  O33  1  0.522  0.276  0.276  1.0
  O  O34  1  0.755  0.478  0.755  1.0
  O  O35  1  0.755  0.755  0.478  1.0
  O  O36  1  0.245  0.724  0.000  1.0
  O  O37  1  0.245  0.000  0.724  1.0
  O  O38  1  0.276  0.522  0.276  1.0
  O  O39  1  0.276  0.276  0.522  1.0
  O  O40  1  0.000  0.724  0.245  1.0
  O  O41  1  0.000  0.245  0.724  1.0
  O  O42  1  0.000  0.500  0.500  1.0
  O  O43  1  0.478  0.755  0.755  1.0
[/CIF]
.