data_NaLiHf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13
_cell_length_b   8.13
_cell_length_c   8.13
_cell_angle_alpha   159.01
_cell_angle_beta   159.01
_cell_angle_gamma   29.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiHf
_chemical_formula_sum   'Na1 Li1 Hf1'
_cell_volume   68.91
_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  0.55  1.0
  Li  Li1  1  0.0  0.0  0.36  1.0
  Hf  Hf0  1  0.0  0.0  0.51  1.0

data_NaLiHf
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   104.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaLiHf
_chemical_formula_sum   'Na2 Li2 Hf2'
_cell_volume   137.83
_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  0.45  1.0
  Li  Li1  2  0.0  0.0  0.64  1.0
  Hf  Hf2  2  0.0  0.0  0.49  1.0

Na Li Hf
Na Li Hf 0 2 o o o 1 2 o o o 