data_NaHfSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   2.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfSi2
_chemical_formula_sum   'Na1 Hf1 Si2'
_cell_volume   72.74
_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  0.5  0.5  0.0  1.0
  Si  Si2  1  0.5  0.0  0.45  1.0
  Si  Si3  1  0.0  0.5  0.45  1.0

data_NaHfSi2
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   2.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   NaHfSi2
_chemical_formula_sum   'Na1 Hf1 Si2'
_cell_volume   72.74
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  Na0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.5  0.5  0.0  1.0
  Si  Si2  2  0.0  0.5  0.45  1.0

Na Hf Si Si
Na Hf Si Si 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 0 0 o o + 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 1 1 o o + 2 2 o o + 3 3 o o + 
NaHfSi2 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Si(1) atoms. There are a spread of Na(1)-Si(1) bond distances ranging from 2.80-2.99 Å. Hf(1) is bonded in a 8-coordinate geometry to eight equivalent Si(1) atoms. There are a spread of Hf(1)-Si(1) bond distances ranging from 2.80-2.99 Å. Si(1) is bonded in a distorted body-centered cubic geometry to four equivalent Na(1) and four equivalent Hf(1) atoms.