data_NaHf2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.65
_cell_angle_alpha   103.26
_cell_angle_beta   103.26
_cell_angle_gamma   32.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2In
_chemical_formula_sum   'Na1 Hf2 In1'
_cell_volume   92.75
_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  Na3  1  0.64  0.0  0.96  1.0
  Hf  Hf0  1  0.06  0.0  0.24  1.0
  Hf  Hf1  1  0.78  0.0  0.18  1.0
  In  In2  1  0.59  0.0  0.86  1.0

data_NaHf2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.59
_cell_length_c   5.65
_cell_angle_alpha   103.26
_cell_angle_beta   90.0
_cell_angle_gamma   106.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2In
_chemical_formula_sum   'Na1 Hf2 In1'
_cell_volume   92.75
_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  Na0  1  0.0  0.36  0.04  1.0
  Hf  Hf1  1  0.0  0.22  0.82  1.0
  Hf  Hf2  1  0.0  0.94  0.76  1.0
  In  In3  1  0.0  0.41  0.14  1.0

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