The material structure described by MoSn2 is Khatyrkite-like structured and crystallizes in the hexagonal P6_222 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to two equivalent Mo(2), four equivalent Sn(1), and four equivalent Sn(2) atoms. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to two equivalent Mo(1), four equivalent Sn(1), and four equivalent Sn(2) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), and one Sn(1) atom. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to two equivalent Mo(1) and two equivalent Mo(2) atoms. is represented by the CIF file [CIF]
data_Sn2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.517
_cell_length_b   5.517
_cell_length_c   14.248
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   375.607
_cell_formula_units_Z   6
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  0.500  0.000  0.397  1.0
  Sn  Sn1  1  0.500  0.500  0.730  1.0
  Sn  Sn2  1  0.000  0.500  0.064  1.0
  Sn  Sn3  1  0.500  0.000  0.603  1.0
  Sn  Sn4  1  0.500  0.500  0.936  1.0
  Sn  Sn5  1  0.000  0.500  0.270  1.0
  Sn  Sn6  1  0.167  0.335  0.500  1.0
  Sn  Sn7  1  0.833  0.167  0.833  1.0
  Sn  Sn8  1  0.335  0.167  0.167  1.0
  Sn  Sn9  1  0.665  0.833  0.167  1.0
  Sn  Sn10  1  0.167  0.833  0.833  1.0
  Sn  Sn11  1  0.833  0.665  0.500  1.0
  Mo  Mo12  1  0.000  0.000  0.000  1.0
  Mo  Mo13  1  0.000  0.000  0.333  1.0
  Mo  Mo14  1  0.000  0.000  0.667  1.0
  Mo  Mo15  1  0.500  0.000  0.000  1.0
  Mo  Mo16  1  0.500  0.500  0.333  1.0
  Mo  Mo17  1  0.000  0.500  0.667  1.0
[/CIF]
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The material structure described by MoSn2 is Khatyrkite-like structured and crystallizes in the hexagonal P6_222 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to two equivalent Mo(2), four equivalent Sn(1), and four equivalent Sn(2) atoms. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to two equivalent Mo(1), four equivalent Sn(1), and four equivalent Sn(2) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), and one Sn(1) atom. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to two equivalent Mo(1) and two equivalent Mo(2) atoms. is represented by the CIF file [CIF]
data_Sn2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.517
_cell_length_b   5.517
_cell_length_c   14.248
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   375.607
_cell_formula_units_Z   6
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  0.500  0.000  0.397  1.0
  Sn  Sn1  1  0.500  0.500  0.730  1.0
  Sn  Sn2  1  0.000  0.500  0.064  1.0
  Sn  Sn3  1  0.500  0.000  0.603  1.0
  Sn  Sn4  1  0.500  0.500  0.936  1.0
  Sn  Sn5  1  0.000  0.500  0.270  1.0
  Sn  Sn6  1  0.167  0.335  0.500  1.0
  Sn  Sn7  1  0.833  0.167  0.833  1.0
  Sn  Sn8  1  0.335  0.167  0.167  1.0
  Sn  Sn9  1  0.665  0.833  0.167  1.0
  Sn  Sn10  1  0.167  0.833  0.833  1.0
  Sn  Sn11  1  0.833  0.665  0.500  1.0
  Mo  Mo12  1  0.000  0.000  0.000  1.0
  Mo  Mo13  1  0.000  0.000  0.333  1.0
  Mo  Mo14  1  0.000  0.000  0.667  1.0
  Mo  Mo15  1  0.500  0.000  0.000  1.0
  Mo  Mo16  1  0.500  0.500  0.333  1.0
  Mo  Mo17  1  0.000  0.500  0.667  1.0
[/CIF]
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