data_HfSn2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSn2Cl
_chemical_formula_sum   'Hf1 Sn2 Cl1'
_cell_volume   97.84
_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
  Hf  Hf1  1  0.66  0.66  0.66  1.0
  Sn  Sn2  1  0.49  0.49  0.49  1.0
  Sn  Sn3  1  0.83  0.83  0.83  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_HfSn2Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfSn2Cl
_chemical_formula_sum   'Hf3 Sn6 Cl3'
_cell_volume   293.51
_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
  Hf  Hf0  3  0.0  0.0  0.34  1.0
  Sn  Sn1  3  0.0  0.0  0.17  1.0
  Sn  Sn2  3  0.0  0.0  0.51  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Hf Sn Sn Cl
Hf Sn Sn Cl 0 1 o o o 0 2 o o o 2 3 + + + 
HfSn2Cl crystallizes in the trigonal R3m space group. Hf(1) is bonded to one Sn(1), one Sn(2), and three equivalent Cl(1) atoms to form distorted HfSn2Cl3 trigonal bipyramids that share corners with six equivalent Hf(1)Sn2Cl3 trigonal bipyramids and  a cornercorner with one Cl(1)Hf3Sn trigonal pyramid. The Hf(1)-Sn(1) bond length is 2.17 Å. The Hf(1)-Sn(2) bond length is 2.17 Å. All Hf(1)-Cl(1) bond lengths are 2.99 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a single-bond geometry to one Hf(1) atom. In the second Sn site, Sn(2) is bonded in a linear geometry to one Hf(1) and one Cl(1) atom. The Sn(2)-Cl(1) bond length is 2.17 Å. Cl(1) is bonded to three equivalent Hf(1) and one Sn(2) atom to form ClHf3Sn trigonal pyramids that share  a cornercorner with one Hf(1)Sn2Cl3 trigonal bipyramid and corners with six equivalent Cl(1)Hf3Sn trigonal pyramids.