data_NaHf2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   6.44
_cell_angle_alpha   113.25
_cell_angle_beta   113.25
_cell_angle_gamma   32.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2Cl
_chemical_formula_sum   'Na1 Hf2 Cl1'
_cell_volume   92.73
_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  0.51  0.0  0.26  1.0
  Hf  Hf1  1  0.12  0.0  0.66  1.0
  Hf  Hf2  1  0.03  0.0  0.57  1.0
  Cl  Cl0  1  0.22  0.0  0.18  1.0

data_NaHf2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.39
_cell_length_c   6.44
_cell_angle_alpha   113.25
_cell_angle_beta   90.0
_cell_angle_gamma   106.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2Cl
_chemical_formula_sum   'Na1 Hf2 Cl1'
_cell_volume   92.73
_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  0.49  0.74  1.0
  Hf  Hf1  1  0.0  0.88  0.34  1.0
  Hf  Hf2  1  0.0  0.97  0.43  1.0
  Cl  Cl3  1  0.0  0.78  0.82  1.0

Na Hf Hf Cl
Na Hf Hf Cl 0 3 o o o 1 2 o o o 