data_NaHfSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfSi4
_chemical_formula_sum   'Na1 Hf1 Si4'
_cell_volume   95.14
_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  0.44  0.44  0.44  1.0
  Si  Si2  1  0.53  0.53  0.71  1.0
  Si  Si3  1  0.53  0.71  0.53  1.0
  Si  Si4  1  0.71  0.53  0.53  1.0
  Si  Si5  1  0.71  0.71  0.71  1.0

data_NaHfSi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaHfSi4
_chemical_formula_sum   'Na3 Hf3 Si12'
_cell_volume   285.43
_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  0.56  1.0
  Si  Si2  9  0.06  0.12  0.41  1.0
  Si  Si3  3  0.0  0.0  0.29  1.0

Na Hf Si Si Si Si
Na Hf Si Si Si Si 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - - o 0 4 - o - 0 3 - - o 0 3 o - - 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
NaHfSi4 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 12-coordinate geometry to three equivalent Hf(1), three equivalent Si(2), and six equivalent Si(1) atoms. All Na(1)-Hf(1) bond lengths are 3.22 Å. All Na(1)-Si(2) bond lengths are 3.02 Å. All Na(1)-Si(1) bond lengths are 2.88 Å. Hf(1) is bonded in a 12-coordinate geometry to three equivalent Na(1), three equivalent Si(2), and six equivalent Si(1) atoms. All Hf(1)-Si(2) bond lengths are 3.04 Å. There are three shorter (2.06 Å) and three longer (3.27 Å) Hf(1)-Si(1) bond lengths. There are two inequivalent Si sites. In the first Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Na(1), three equivalent Hf(1), and three equivalent Si(1) atoms. All Si(2)-Si(1) bond lengths are 1.60 Å. In the second Si site, Si(1) is bonded in a 2-coordinate geometry to two equivalent Na(1), two equivalent Hf(1), one Si(2), and two equivalent Si(1) atoms. Both Si(1)-Si(1) bond lengths are 0.92 Å.