data_NaHfCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.72
_cell_length_b   3.84
_cell_length_c   10.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfCuSe3
_chemical_formula_sum   'Na4 Hf4 Cu4 Se12'
_cell_volume   543.07
_cell_formula_units_Z   4
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  0.15  0.96  0.42  1.0
  Na  Na1  1  0.57  0.88  0.89  1.0
  Na  Na2  1  0.71  0.88  0.58  1.0
  Na  Na3  1  0.01  0.96  0.73  1.0
  Hf  Hf4  1  0.15  0.96  0.32  1.0
  Hf  Hf5  1  0.57  0.88  0.99  1.0
  Hf  Hf6  1  0.71  0.88  0.47  1.0
  Hf  Hf7  1  0.01  0.96  0.83  1.0
  Cu  Cu8  1  0.74  0.96  0.09  1.0
  Cu  Cu9  1  0.98  0.88  0.22  1.0
  Cu  Cu10  1  0.12  0.88  0.93  1.0
  Cu  Cu11  1  0.6  0.96  0.37  1.0
  Se  Se12  1  0.39  0.96  0.82  1.0
  Se  Se13  1  0.33  0.88  0.49  1.0
  Se  Se14  1  0.47  0.88  0.66  1.0
  Se  Se15  1  0.25  0.96  0.64  1.0
  Se  Se16  1  0.43  0.96  0.91  1.0
  Se  Se17  1  0.29  0.88  0.4  1.0
  Se  Se18  1  0.43  0.88  0.06  1.0
  Se  Se19  1  0.29  0.96  0.25  1.0
  Se  Se20  1  0.97  0.96  0.78  1.0
  Se  Se21  1  0.75  0.88  0.53  1.0
  Se  Se22  1  0.89  0.88  0.62  1.0
  Se  Se23  1  0.84  0.96  0.68  1.0

data_NaHfCuSe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.84
_cell_length_b   10.31
_cell_length_c   13.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NaHfCuSe3
_chemical_formula_sum   'Na4 Hf4 Cu4 Se12'
_cell_volume   543.07
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.46  0.42  0.35  1.0
  Na  Na1  2  0.46  0.73  0.21  1.0
  Hf  Hf2  2  0.46  0.32  0.35  1.0
  Hf  Hf3  2  0.46  0.83  0.21  1.0
  Cu  Cu4  2  0.46  0.78  0.76  1.0
  Cu  Cu5  2  0.46  0.07  0.62  1.0
  Se  Se6  2  0.46  0.47  0.53  1.0
  Se  Se7  2  0.46  0.51  0.11  1.0
  Se  Se8  2  0.46  0.91  0.07  1.0
  Se  Se9  2  0.46  0.25  0.93  1.0
  Se  Se10  2  0.46  0.34  0.97  1.0
  Se  Se11  2  0.46  0.38  0.39  1.0

Na Na Na Na Hf Hf Hf Hf Cu Cu Cu Cu Se Se Se Se Se Se Se Se Se Se Se Se