The crystal structure described by Ba3Sm is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Ba(1), four equivalent Ba(2), and four equivalent Sm(1) atoms to form BaBa8Sm4 cuboctahedra that share corners with twelve equivalent Ba(1)Ba8Sm4 cuboctahedra, edges with eight equivalent Ba(1)Ba8Sm4 cuboctahedra, edges with eight equivalent Ba(2)Ba8Sm4 cuboctahedra, edges with eight equivalent Sm(1)Ba12 cuboctahedra, faces with four equivalent Ba(2)Ba8Sm4 cuboctahedra, faces with four equivalent Sm(1)Ba12 cuboctahedra, and faces with ten equivalent Ba(1)Ba8Sm4 cuboctahedra. In the second Ba site, Ba(2) is bonded to eight equivalent Ba(1) and four equivalent Sm(1) atoms to form BaBa8Sm4 cuboctahedra that share corners with four equivalent Ba(2)Ba8Sm4 cuboctahedra, corners with eight equivalent Sm(1)Ba12 cuboctahedra, edges with eight equivalent Ba(2)Ba8Sm4 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Sm4 cuboctahedra, faces with four equivalent Ba(2)Ba8Sm4 cuboctahedra, faces with six equivalent Sm(1)Ba12 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Sm4 cuboctahedra. Sm(1) is bonded to four equivalent Ba(2) and eight equivalent Ba(1) atoms to form SmBa12 cuboctahedra that share corners with four equivalent Sm(1)Ba12 cuboctahedra, corners with eight equivalent Ba(2)Ba8Sm4 cuboctahedra, edges with eight equivalent Sm(1)Ba12 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Sm4 cuboctahedra, faces with four equivalent Sm(1)Ba12 cuboctahedra, faces with six equivalent Ba(2)Ba8Sm4 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Sm4 cuboctahedra. is represented by the CIF card [CIF]
data_Ba3Sm
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.280
_cell_length_b   7.280
_cell_length_c   7.280
_cell_angle_alpha   131.490
_cell_angle_beta   131.490
_cell_angle_gamma   71.036
_symmetry_Int_Tables_number   1
_cell_volume   211.990
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Ba  Ba2  1  0.500  0.500  0.000  1.0
  Sm  Sm3  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Ba3Sm is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Ba(1), four equivalent Ba(2), and four equivalent Sm(1) atoms to form BaBa8Sm4 cuboctahedra that share corners with twelve equivalent Ba(1)Ba8Sm4 cuboctahedra, edges with eight equivalent Ba(1)Ba8Sm4 cuboctahedra, edges with eight equivalent Ba(2)Ba8Sm4 cuboctahedra, edges with eight equivalent Sm(1)Ba12 cuboctahedra, faces with four equivalent Ba(2)Ba8Sm4 cuboctahedra, faces with four equivalent Sm(1)Ba12 cuboctahedra, and faces with ten equivalent Ba(1)Ba8Sm4 cuboctahedra. In the second Ba site, Ba(2) is bonded to eight equivalent Ba(1) and four equivalent Sm(1) atoms to form BaBa8Sm4 cuboctahedra that share corners with four equivalent Ba(2)Ba8Sm4 cuboctahedra, corners with eight equivalent Sm(1)Ba12 cuboctahedra, edges with eight equivalent Ba(2)Ba8Sm4 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Sm4 cuboctahedra, faces with four equivalent Ba(2)Ba8Sm4 cuboctahedra, faces with six equivalent Sm(1)Ba12 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Sm4 cuboctahedra. Sm(1) is bonded to four equivalent Ba(2) and eight equivalent Ba(1) atoms to form SmBa12 cuboctahedra that share corners with four equivalent Sm(1)Ba12 cuboctahedra, corners with eight equivalent Ba(2)Ba8Sm4 cuboctahedra, edges with eight equivalent Sm(1)Ba12 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Sm4 cuboctahedra, faces with four equivalent Sm(1)Ba12 cuboctahedra, faces with six equivalent Ba(2)Ba8Sm4 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Sm4 cuboctahedra. is represented by the CIF card [CIF]
data_Ba3Sm
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.280
_cell_length_b   7.280
_cell_length_c   7.280
_cell_angle_alpha   131.490
_cell_angle_beta   131.490
_cell_angle_gamma   71.036
_symmetry_Int_Tables_number   1
_cell_volume   211.990
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Ba  Ba2  1  0.500  0.500  0.000  1.0
  Sm  Sm3  1  0.000  0.000  0.000  1.0
[/CIF]
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