data_NaHfSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfSn2
_chemical_formula_sum   'Na1 Hf1 Sn2'
_cell_volume   94.55
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.62  0.62  0.62  1.0
  Sn  Sn2  1  0.81  0.81  0.81  1.0
  Sn  Sn3  1  0.42  0.42  0.42  1.0

data_NaHfSn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaHfSn2
_chemical_formula_sum   'Na3 Hf3 Sn6'
_cell_volume   283.65
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.38  1.0
  Sn  Sn2  3  0.0  0.0  0.19  1.0
  Sn  Sn3  3  0.0  0.0  0.58  1.0

Na Hf Sn Sn
Na Hf Sn Sn 0 2 - - - 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o o 1 2 o o o 2 3 + o o 2 3 o + o 2 3 o o + 
NaHfSn2 crystallizes in the trigonal R3m space group. Na(1) is bonded in a distorted single-bond geometry to one Sn(1) and three equivalent Sn(2) atoms. The Na(1)-Sn(1) bond length is 2.41 Å. All Na(1)-Sn(2) bond lengths are 3.16 Å. Hf(1) is bonded in a distorted linear geometry to one Sn(1) and one Sn(2) atom. The Hf(1)-Sn(1) bond length is 2.41 Å. The Hf(1)-Sn(2) bond length is 2.41 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a linear geometry to one Na(1) and one Hf(1) atom. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to three equivalent Na(1) and one Hf(1) atom.