The material described by Mo3Sn crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 8-coordinate geometry to two equivalent Mo(2), four equivalent Mo(1), and two equivalent Sn(1) atoms. In the second Mo site, Mo(2) is bonded in a 8-coordinate geometry to four equivalent Mo(1) and four equivalent Mo(2) atoms. Sn(1) is bonded in a 4-coordinate geometry to four equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SnMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.889
_cell_length_b   2.889
_cell_length_c   8.842
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.732
_symmetry_Int_Tables_number   1
_cell_volume   69.492
_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  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.500  0.500  0.737  1.0
  Mo  Mo2  1  0.000  0.000  0.500  1.0
  Mo  Mo3  1  0.500  0.500  0.263  1.0
[/CIF]
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The material described by Mo3Sn crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 8-coordinate geometry to two equivalent Mo(2), four equivalent Mo(1), and two equivalent Sn(1) atoms. In the second Mo site, Mo(2) is bonded in a 8-coordinate geometry to four equivalent Mo(1) and four equivalent Mo(2) atoms. Sn(1) is bonded in a 4-coordinate geometry to four equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SnMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.889
_cell_length_b   2.889
_cell_length_c   8.842
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.732
_symmetry_Int_Tables_number   1
_cell_volume   69.492
_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  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.500  0.500  0.737  1.0
  Mo  Mo2  1  0.000  0.000  0.500  1.0
  Mo  Mo3  1  0.500  0.500  0.263  1.0
[/CIF]
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