The material described by Ba4(Sn3Bi)3 crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent Sn(2), six equivalent Sn(1), and three equivalent Bi(1) atoms to form distorted BaSn9Bi3 cuboctahedra that share corners with nine equivalent Ba(1)Sn9Bi3 cuboctahedra,  a faceface with one Ba(1)Sn9Bi3 cuboctahedra, faces with three equivalent Ba(3)Sn12 cuboctahedra, and faces with three equivalent Ba(2)Sn6Bi6 cuboctahedra. In the second Ba site, Ba(2) is bonded to six equivalent Sn(1) and six equivalent Bi(1) atoms to form BaSn6Bi6 cuboctahedra that share corners with six equivalent Ba(2)Sn6Bi6 cuboctahedra, faces with two equivalent Ba(3)Sn12 cuboctahedra, and faces with six equivalent Ba(1)Sn9Bi3 cuboctahedra. In the third Ba site, Ba(3) is bonded to six equivalent Sn(1) and six equivalent Sn(2) atoms to form distorted BaSn12 cuboctahedra that share corners with six equivalent Ba(3)Sn12 cuboctahedra, faces with two equivalent Ba(2)Sn6Bi6 cuboctahedra, and faces with six equivalent Ba(1)Sn9Bi3 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 10-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), two equivalent Sn(1), two equivalent Sn(2), and two equivalent Bi(1) atoms. In the second Sn site, Sn(2) is bonded in a 10-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), two equivalent Sn(2), and four equivalent Sn(1) atoms. Bi(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4(Sn3Bi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.426
_cell_length_b   7.426
_cell_length_c   22.293
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1064.651
_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  0.333  0.667  0.136  1.0
  Ba  Ba1  1  0.667  0.333  0.864  1.0
  Ba  Ba2  1  0.667  0.333  0.636  1.0
  Ba  Ba3  1  0.333  0.667  0.364  1.0
  Ba  Ba4  1  0.000  0.000  1.000  1.0
  Ba  Ba5  1  0.000  1.000  0.500  1.0
  Ba  Ba6  1  1.000  1.000  0.250  1.0
  Ba  Ba7  1  0.000  0.000  0.750  1.0
  Sn  Sn8  1  0.197  0.395  0.625  1.0
  Sn  Sn9  1  0.803  0.605  0.375  1.0
  Sn  Sn10  1  0.605  0.803  0.625  1.0
  Sn  Sn11  1  0.803  0.605  0.125  1.0
  Sn  Sn12  1  0.395  0.197  0.375  1.0
  Sn  Sn13  1  0.197  0.395  0.875  1.0
  Sn  Sn14  1  0.197  0.803  0.625  1.0
  Sn  Sn15  1  0.395  0.197  0.125  1.0
  Sn  Sn16  1  0.803  0.197  0.375  1.0
  Sn  Sn17  1  0.605  0.803  0.875  1.0
  Sn  Sn18  1  0.803  0.197  0.125  1.0
  Sn  Sn19  1  0.197  0.803  0.875  1.0
  Sn  Sn20  1  0.531  0.063  0.250  1.0
  Sn  Sn21  1  0.469  0.937  0.750  1.0
  Sn  Sn22  1  0.937  0.469  0.250  1.0
  Sn  Sn23  1  0.063  0.531  0.750  1.0
  Sn  Sn24  1  0.531  0.469  0.250  1.0
  Sn  Sn25  1  0.469  0.531  0.750  1.0
  Bi  Bi26  1  0.500  1.000  1.000  1.0
  Bi  Bi27  1  0.000  0.500  1.000  1.0
  Bi  Bi28  1  0.500  1.000  0.500  1.0
  Bi  Bi29  1  0.500  0.500  1.000  1.0
  Bi  Bi30  1  0.000  0.500  0.500  1.0
  Bi  Bi31  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by Ba4(Sn3Bi)3 crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent Sn(2), six equivalent Sn(1), and three equivalent Bi(1) atoms to form distorted BaSn9Bi3 cuboctahedra that share corners with nine equivalent Ba(1)Sn9Bi3 cuboctahedra,  a faceface with one Ba(1)Sn9Bi3 cuboctahedra, faces with three equivalent Ba(3)Sn12 cuboctahedra, and faces with three equivalent Ba(2)Sn6Bi6 cuboctahedra. In the second Ba site, Ba(2) is bonded to six equivalent Sn(1) and six equivalent Bi(1) atoms to form BaSn6Bi6 cuboctahedra that share corners with six equivalent Ba(2)Sn6Bi6 cuboctahedra, faces with two equivalent Ba(3)Sn12 cuboctahedra, and faces with six equivalent Ba(1)Sn9Bi3 cuboctahedra. In the third Ba site, Ba(3) is bonded to six equivalent Sn(1) and six equivalent Sn(2) atoms to form distorted BaSn12 cuboctahedra that share corners with six equivalent Ba(3)Sn12 cuboctahedra, faces with two equivalent Ba(2)Sn6Bi6 cuboctahedra, and faces with six equivalent Ba(1)Sn9Bi3 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 10-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), two equivalent Sn(1), two equivalent Sn(2), and two equivalent Bi(1) atoms. In the second Sn site, Sn(2) is bonded in a 10-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), two equivalent Sn(2), and four equivalent Sn(1) atoms. Bi(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4(Sn3Bi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.426
_cell_length_b   7.426
_cell_length_c   22.293
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1064.651
_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  0.333  0.667  0.136  1.0
  Ba  Ba1  1  0.667  0.333  0.864  1.0
  Ba  Ba2  1  0.667  0.333  0.636  1.0
  Ba  Ba3  1  0.333  0.667  0.364  1.0
  Ba  Ba4  1  0.000  0.000  1.000  1.0
  Ba  Ba5  1  0.000  1.000  0.500  1.0
  Ba  Ba6  1  1.000  1.000  0.250  1.0
  Ba  Ba7  1  0.000  0.000  0.750  1.0
  Sn  Sn8  1  0.197  0.395  0.625  1.0
  Sn  Sn9  1  0.803  0.605  0.375  1.0
  Sn  Sn10  1  0.605  0.803  0.625  1.0
  Sn  Sn11  1  0.803  0.605  0.125  1.0
  Sn  Sn12  1  0.395  0.197  0.375  1.0
  Sn  Sn13  1  0.197  0.395  0.875  1.0
  Sn  Sn14  1  0.197  0.803  0.625  1.0
  Sn  Sn15  1  0.395  0.197  0.125  1.0
  Sn  Sn16  1  0.803  0.197  0.375  1.0
  Sn  Sn17  1  0.605  0.803  0.875  1.0
  Sn  Sn18  1  0.803  0.197  0.125  1.0
  Sn  Sn19  1  0.197  0.803  0.875  1.0
  Sn  Sn20  1  0.531  0.063  0.250  1.0
  Sn  Sn21  1  0.469  0.937  0.750  1.0
  Sn  Sn22  1  0.937  0.469  0.250  1.0
  Sn  Sn23  1  0.063  0.531  0.750  1.0
  Sn  Sn24  1  0.531  0.469  0.250  1.0
  Sn  Sn25  1  0.469  0.531  0.750  1.0
  Bi  Bi26  1  0.500  1.000  1.000  1.0
  Bi  Bi27  1  0.000  0.500  1.000  1.0
  Bi  Bi28  1  0.500  1.000  0.500  1.0
  Bi  Bi29  1  0.500  0.500  1.000  1.0
  Bi  Bi30  1  0.000  0.500  0.500  1.0
  Bi  Bi31  1  0.500  0.500  0.500  1.0
[/CIF]
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