data_[Na3Sc1B2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.2553]
_cell_length_b [5.2553]
_cell_length_c [6.1125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na3Sc(BO3)2]
_chemical_formula_sum '[Na3 Sc1 B2 O6]'
_cell_volume [146.2020]
_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  2  0.3333  0.6667  0.2576  1.0
  Na  Na1  1  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  1  0.0000  0.0000  0.5000  1.0
  B  B3  2  0.3333  0.6667  0.7165  1.0
  O  O4  6  0.1813  0.3626  0.7161  1.0
]