data_[Na1Al1B2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.8230]
_cell_length_b [5.8230]
_cell_length_c [18.3042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [NaAl(BS3)2]
_chemical_formula_sum '[Na1 Al1 B2 S6]'
_cell_volume [537.5043]
_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  0.0000  0.0000  0.5000  1
  Al  Al1  1  0.3333  0.6667  0.5000  1
  B  B2  2  0.6667  0.3333  0.5826  1
  S  S3  6  0.3735  0.0055  0.5903  1
]