data_[Na4Hf4Sc4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.8928]
_cell_length_b [5.7526]
_cell_length_c [5.9753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaHfSc]
_chemical_formula_sum '[Na4 Hf4 Sc4]'
_cell_volume [293.7323]
_cell_formula_units_Z [4]
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  2  0.0000  0.1304  0.5000  1
  Na  Na1  2  0.0000  0.2876  0.0000  1
  Hf  Hf2  4  0.1638  0.6299  0.5003  1
  Sc  Sc3  4  0.1652  0.7896  0.0022  1
]