The compound described by MoSn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mo(1) is bonded to four equivalent Sn(2) and eight equivalent Sn(1) atoms to form MoSn12 cuboctahedra that share corners with four equivalent Mo(1)Sn12 cuboctahedra, corners with eight equivalent Sn(2)Sn8Mo4 cuboctahedra, edges with eight equivalent Mo(1)Sn12 cuboctahedra, edges with sixteen equivalent Sn(1)Sn8Mo4 cuboctahedra, faces with four equivalent Mo(1)Sn12 cuboctahedra, faces with six equivalent Sn(2)Sn8Mo4 cuboctahedra, and faces with eight equivalent Sn(1)Sn8Mo4 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to four equivalent Mo(1), four equivalent Sn(1), and four equivalent Sn(2) atoms to form SnSn8Mo4 cuboctahedra that share corners with twelve equivalent Sn(1)Sn8Mo4 cuboctahedra, edges with eight equivalent Mo(1)Sn12 cuboctahedra, edges with eight equivalent Sn(1)Sn8Mo4 cuboctahedra, edges with eight equivalent Sn(2)Sn8Mo4 cuboctahedra, faces with four equivalent Mo(1)Sn12 cuboctahedra, faces with four equivalent Sn(2)Sn8Mo4 cuboctahedra, and faces with ten equivalent Sn(1)Sn8Mo4 cuboctahedra. In the second Sn site, Sn(2) is bonded to four equivalent Mo(1) and eight equivalent Sn(1) atoms to form SnSn8Mo4 cuboctahedra that share corners with four equivalent Sn(2)Sn8Mo4 cuboctahedra, corners with eight equivalent Mo(1)Sn12 cuboctahedra, edges with eight equivalent Sn(2)Sn8Mo4 cuboctahedra, edges with sixteen equivalent Sn(1)Sn8Mo4 cuboctahedra, faces with four equivalent Sn(2)Sn8Mo4 cuboctahedra, faces with six equivalent Mo(1)Sn12 cuboctahedra, and faces with eight equivalent Sn(1)Sn8Mo4 cuboctahedra. is represented by the CIF file [CIF]
data_Sn3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.452
_cell_length_b   5.452
_cell_length_c   5.452
_cell_angle_alpha   131.252
_cell_angle_beta   131.252
_cell_angle_gamma   71.413
_symmetry_Int_Tables_number   1
_cell_volume   89.628
_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
  Sn  Sn0  1  0.750  0.250  0.500  1.0
  Sn  Sn1  1  0.250  0.750  0.500  1.0
  Sn  Sn2  1  0.500  0.500  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by MoSn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mo(1) is bonded to four equivalent Sn(2) and eight equivalent Sn(1) atoms to form MoSn12 cuboctahedra that share corners with four equivalent Mo(1)Sn12 cuboctahedra, corners with eight equivalent Sn(2)Sn8Mo4 cuboctahedra, edges with eight equivalent Mo(1)Sn12 cuboctahedra, edges with sixteen equivalent Sn(1)Sn8Mo4 cuboctahedra, faces with four equivalent Mo(1)Sn12 cuboctahedra, faces with six equivalent Sn(2)Sn8Mo4 cuboctahedra, and faces with eight equivalent Sn(1)Sn8Mo4 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to four equivalent Mo(1), four equivalent Sn(1), and four equivalent Sn(2) atoms to form SnSn8Mo4 cuboctahedra that share corners with twelve equivalent Sn(1)Sn8Mo4 cuboctahedra, edges with eight equivalent Mo(1)Sn12 cuboctahedra, edges with eight equivalent Sn(1)Sn8Mo4 cuboctahedra, edges with eight equivalent Sn(2)Sn8Mo4 cuboctahedra, faces with four equivalent Mo(1)Sn12 cuboctahedra, faces with four equivalent Sn(2)Sn8Mo4 cuboctahedra, and faces with ten equivalent Sn(1)Sn8Mo4 cuboctahedra. In the second Sn site, Sn(2) is bonded to four equivalent Mo(1) and eight equivalent Sn(1) atoms to form SnSn8Mo4 cuboctahedra that share corners with four equivalent Sn(2)Sn8Mo4 cuboctahedra, corners with eight equivalent Mo(1)Sn12 cuboctahedra, edges with eight equivalent Sn(2)Sn8Mo4 cuboctahedra, edges with sixteen equivalent Sn(1)Sn8Mo4 cuboctahedra, faces with four equivalent Sn(2)Sn8Mo4 cuboctahedra, faces with six equivalent Mo(1)Sn12 cuboctahedra, and faces with eight equivalent Sn(1)Sn8Mo4 cuboctahedra. is represented by the CIF file [CIF]
data_Sn3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.452
_cell_length_b   5.452
_cell_length_c   5.452
_cell_angle_alpha   131.252
_cell_angle_beta   131.252
_cell_angle_gamma   71.413
_symmetry_Int_Tables_number   1
_cell_volume   89.628
_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
  Sn  Sn0  1  0.750  0.250  0.500  1.0
  Sn  Sn1  1  0.250  0.750  0.500  1.0
  Sn  Sn2  1  0.500  0.500  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.000  1.0
[/CIF]
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