data_NaHf2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   4.46
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2Mg
_chemical_formula_sum   'Na1 Hf2 Mg1'
_cell_volume   97.03
_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  0.17  1.0
  Hf  Hf0  1  0.56  0.23  0.3  1.0
  Hf  Hf1  1  0.0  0.0  0.61  1.0
  Mg  Mg2  1  0.56  0.23  0.35  1.0

data_NaHf2Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.46
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2Mg
_chemical_formula_sum   'Na1 Hf2 Mg1'
_cell_volume   97.03
_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  0.17  1.0
  Hf  Hf1  1  0.0  0.0  0.61  1.0
  Hf  Hf2  1  0.56  0.23  0.3  1.0
  Mg  Mg3  1  0.56  0.23  0.35  1.0

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