data_Na4Hf3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4Hf3
_chemical_formula_sum   'Na4 Hf3'
_cell_volume   198.52
_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  0.06  1.0
  Na  Na4  1  0.0  0.0  0.63  1.0
  Na  Na5  1  0.0  0.38  0.0  1.0
  Na  Na6  1  0.93  0.69  0.0  1.0
  Hf  Hf0  1  0.93  0.0  0.34  1.0
  Hf  Hf1  1  0.54  0.54  0.34  1.0
  Hf  Hf2  1  0.46  0.54  0.34  1.0

data_Na4Hf3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4Hf3
_chemical_formula_sum   'Na4 Hf3'
_cell_volume   198.52
_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  0.38  0.0  1.0
  Na  Na1  1  0.0  0.0  0.06  1.0
  Na  Na2  1  0.0  0.0  0.63  1.0
  Na  Na3  1  0.93  0.69  0.0  1.0
  Hf  Hf4  1  0.46  0.54  0.34  1.0
  Hf  Hf5  1  0.54  0.54  0.34  1.0
  Hf  Hf6  1  0.93  0.0  0.34  1.0

Na Na Na Na Hf Hf Hf
Na Na Na Na Hf Hf Hf 0 4 - o o 0 3 - - o 0 2 o o o 1 4 - o o 2 3 - o o 5 6 o o o 