data_NaHf2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2Cl
_chemical_formula_sum   'Na1 Hf2 Cl1'
_cell_volume   94.4
_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  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.4  0.25  0.54  1.0
  Hf  Hf2  1  0.4  0.75  0.54  1.0
  Cl  Cl0  1  0.8  0.0  0.0  1.0

data_NaHf2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.6
_cell_length_c   6.16
_cell_angle_alpha   117.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2Cl
_chemical_formula_sum   'Na1 Hf2 Cl1'
_cell_volume   94.4
_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  0.0  0.0  1.0
  Hf  Hf1  1  0.54  0.25  0.65  1.0
  Hf  Hf2  1  0.54  0.75  0.14  1.0
  Cl  Cl3  1  0.0  0.0  0.8  1.0

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