data_Sn4MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn4MoCl
_chemical_formula_sum   'Sn4 Mo1 Cl1'
_cell_volume   160.75
_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  Sn2  1  0.24  0.24  0.39  1.0
  Sn  Sn3  1  0.24  0.39  0.24  1.0
  Sn  Sn4  1  0.39  0.24  0.24  1.0
  Sn  Sn5  1  0.39  0.39  0.39  1.0
  Mo  Mo1  1  0.16  0.16  0.16  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Sn4MoCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   14.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sn4MoCl
_chemical_formula_sum   'Sn12 Mo3 Cl3'
_cell_volume   482.26
_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  0.05  0.1  0.71  1.0
  Sn  Sn1  3  0.0  0.0  0.61  1.0
  Mo  Mo2  3  0.0  0.0  0.84  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Sn Sn Sn Sn Mo Cl
Sn Sn Sn Sn Mo Cl 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o o o 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 4 5 o o o 
MoSn4Cl crystallizes in the trigonal R3m space group. Mo(1) is bonded in a distorted single-bond geometry to three equivalent Sn(1) and one Cl(1) atom. All Mo(1)-Sn(1) bond lengths are 2.04 Å. The Mo(1)-Cl(1) bond length is 2.36 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to one Mo(1), one Sn(2), two equivalent Sn(1), and one Cl(1) atom. The Sn(1)-Sn(2) bond length is 1.65 Å. Both Sn(1)-Sn(1) bond lengths are 0.96 Å. The Sn(1)-Cl(1) bond length is 3.04 Å. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to three equivalent Sn(1) atoms. Cl(1) is bonded in a distorted tetrahedral geometry to one Mo(1) and three equivalent Sn(1) atoms.