data_BaHfSn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfSn4
_chemical_formula_sum   'Ba1 Hf1 Sn4'
_cell_volume   174.94
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.22  0.22  0.22  1.0
  Sn  Sn2  1  0.34  0.34  0.53  1.0
  Sn  Sn3  1  0.34  0.53  0.34  1.0
  Sn  Sn4  1  0.53  0.34  0.34  1.0
  Sn  Sn5  1  0.53  0.53  0.53  1.0

data_BaHfSn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   15.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaHfSn4
_chemical_formula_sum   'Ba3 Hf3 Sn12'
_cell_volume   524.81
_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
  Ba  Ba0  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.78  1.0
  Sn  Sn2  9  0.06  0.13  0.59  1.0
  Sn  Sn3  3  0.0  0.0  0.47  1.0

Ba Hf Sn Sn Sn Sn
BaHfSn4 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 3-coordinate geometry to four equivalent Hf(1), three equivalent Sn(1), and three equivalent Sn(2) atoms. There is one shorter (3.38 Å) and three longer (4.03 Å) Ba(1)-Hf(1) bond lengths. All Ba(1)-Sn(1) bond lengths are 3.15 Å. All Ba(1)-Sn(2) bond lengths are 4.16 Å. Hf(1) is bonded in a 13-coordinate geometry to four equivalent Ba(1), three equivalent Sn(2), and six equivalent Sn(1) atoms. All Hf(1)-Sn(2) bond lengths are 3.64 Å. There are three shorter (2.97 Å) and three longer (3.69 Å) Hf(1)-Sn(1) bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn(2) is bonded in a 9-coordinate geometry to three equivalent Ba(1), three equivalent Hf(1), and three equivalent Sn(1) atoms. All Sn(2)-Sn(1) bond lengths are 2.07 Å. In the second Sn site, Sn(1) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Hf(1), one Sn(2), and two equivalent Sn(1) atoms. Both Sn(1)-Sn(1) bond lengths are 1.19 Å.