data_Sn5Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn5Mo
_chemical_formula_sum   'Sn5 Mo1'
_cell_volume   162.66
_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  Sn1  1  0.17  0.17  0.17  1.0
  Sn  Sn2  1  0.42  0.42  0.42  1.0
  Sn  Sn3  1  0.25  0.42  0.25  1.0
  Sn  Sn4  1  0.25  0.25  0.42  1.0
  Sn  Sn5  1  0.42  0.25  0.25  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0

data_Sn5Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   15.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sn5Mo
_chemical_formula_sum   'Sn15 Mo3'
_cell_volume   487.99
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.06  0.11  0.7  1.0
  Sn  Sn1  3  0.0  0.0  0.58  1.0
  Sn  Sn2  3  0.0  0.0  0.83  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

Sn Sn Sn Sn Sn Mo
MoSn5 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a trigonal pyramidal geometry to one Sn(1) and three equivalent Sn(3) atoms. The Mo(1)-Sn(1) bond length is 2.50 Å. All Mo(1)-Sn(3) bond lengths are 2.97 Å. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted single-bond geometry to one Mo(1) and three equivalent Sn(3) atoms. All Sn(1)-Sn(3) bond lengths are 2.16 Å. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to three equivalent Sn(3) atoms. All Sn(2)-Sn(3) bond lengths are 1.78 Å. In the third Sn site, Sn(3) is bonded in a 5-coordinate geometry to one Mo(1), one Sn(1), one Sn(2), and two equivalent Sn(3) atoms. Both Sn(3)-Sn(3) bond lengths are 1.03 Å.