data_NaHfTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   10.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfTi2
_chemical_formula_sum   'Na1 Hf1 Ti2'
_cell_volume   89.46
_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  0.0  0.0  0.05  1.0
  Ti  Ti2  1  0.49  0.49  0.97  1.0
  Ti  Ti3  1  0.49  0.49  0.14  1.0

data_NaHfTi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   10.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaHfTi2
_chemical_formula_sum   'Na2 Hf2 Ti4'
_cell_volume   178.91
_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  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.05  1.0
  Ti  Ti2  2  0.49  0.0  0.14  1.0
  Ti  Ti3  2  0.49  0.0  0.97  1.0

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