data_[Na6Zr6Sc6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.2685]
_cell_length_b [3.2685]
_cell_length_c [51.2965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaZrSc]
_chemical_formula_sum '[Na6 Zr6 Sc6]'
_cell_volume [474.5916]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.7032  1
  Na  Na1  3  0.0000  0.0000  0.9721  1
  Zr  Zr2  3  0.0000  0.0000  0.0953  1
  Zr  Zr3  3  0.0000  0.0000  0.8097  1
  Sc  Sc4  3  0.0000  0.0000  0.1949  1
  Sc  Sc5  3  0.0000  0.0000  0.5786  1
]