data_[Na3Sc6Be3]
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
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2533]
_cell_length_b [3.2533]
_cell_length_c [31.0230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaSc2Be]
_chemical_formula_sum '[Na3 Sc6 Be3]'
_cell_volume [284.3576]
_cell_formula_units_Z [3]
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  0.0000  1
  Sc  Sc1  6  0.0000  0.0000  0.1079  1
  Be  Be2  3  -0.0000  -0.0000  0.5000  1
]