data_Na2HfSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.41
_cell_length_b   11.41
_cell_length_c   11.41
_cell_angle_alpha   15.17
_cell_angle_beta   15.17
_cell_angle_gamma   15.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2HfSi
_chemical_formula_sum   'Na2 Hf1 Si1'
_cell_volume   88.59
_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  0.13  1.0
  Na  Na2  1  0.0  0.0  0.7  1.0
  Hf  Hf0  1  0.0  0.0  0.91  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Na2HfSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.22
_cell_length_b   3.01
_cell_length_c   11.41
_cell_angle_alpha   90.0
_cell_angle_beta   98.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2HfSi
_chemical_formula_sum   'Na4 Hf2 Si2'
_cell_volume   177.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.3  1.0
  Na  Na1  2  0.0  0.0  0.87  1.0
  Hf  Hf2  2  0.0  0.0  0.09  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

Na Na Hf Si
Na Na Hf Si 0 3 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 2 3 o o + 