data_[Na12B22C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.6566]
_cell_length_b [2.9357]
_cell_length_c [15.8882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Na6B11C]
_chemical_formula_sum '[Na12 B22 C2]'
_cell_volume [403.7719]
_cell_formula_units_Z [2]
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  4  0.2462  0.0000  0.6669  1
  Na  Na1  4  0.2491  0.0000  0.3333  1
  Na  Na2  4  0.2497  0.0000  0.9997  1
  B  B3  2  0.0000  0.0000  0.1103  1
  B  B4  2  0.0000  0.0000  0.2230  1
  B  B5  2  0.0000  0.0000  0.4440  1
  B  B6  2  0.0000  0.0000  0.5561  1
  B  B7  2  0.0000  0.0000  0.7772  1
  B  B8  2  0.0000  0.0000  0.8892  1
  B  B9  2  0.5000  0.0000  0.1226  1
  B  B10  2  0.5000  0.0000  0.4479  1
  B  B11  2  0.5000  0.0000  0.5554  1
  B  B12  2  0.5000  0.0000  0.7716  1
  B  B13  2  0.5000  0.0000  0.8819  1
  C  C14  2  0.5000  0.0000  0.2212  1
]