data_Na2HfCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2HfCu
_chemical_formula_sum   'Na2 Hf1 Cu1'
_cell_volume   95.13
_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  Na2  1  0.0  0.0  0.4  1.0
  Na  Na3  1  0.58  0.58  0.95  1.0
  Hf  Hf1  1  0.58  0.58  0.5  1.0
  Cu  Cu0  1  0.0  0.0  1.0  1.0

data_Na2HfCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2HfCu
_chemical_formula_sum   'Na4 Hf2 Cu2'
_cell_volume   190.25
_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  0.4  1.0
  Na  Na1  2  0.08  0.5  0.95  1.0
  Hf  Hf2  2  0.08  0.5  0.5  1.0
  Cu  Cu3  2  0.0  0.0  1.0  1.0

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