data_NaHf2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   3.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2Sc
_chemical_formula_sum   'Na1 Hf2 Sc1'
_cell_volume   93.36
_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  0.0  1.0
  Hf  Hf0  1  0.56  0.55  0.52  1.0
  Hf  Hf1  1  0.56  0.45  0.52  1.0
  Sc  Sc3  1  0.13  0.0  0.0  1.0

data_NaHf2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   114.93
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2Sc
_chemical_formula_sum   'Na1 Hf2 Sc1'
_cell_volume   93.36
_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  0.0  1.0
  Hf  Hf1  1  0.52  0.56  0.45  1.0
  Hf  Hf2  1  0.52  0.56  0.55  1.0
  Sc  Sc3  1  0.0  0.13  0.0  1.0

Na Hf Hf Sc
Na Hf Hf Sc 0 3 o o o 1 2 o o o 