data_[Na16B30C2]
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 [C2]
_cell_length_a [17.5823]
_cell_length_b [5.1786]
_cell_length_c [6.0273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na8B15C]
_chemical_formula_sum '[Na16 B30 C2]'
_cell_volume [540.6337]
_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  0.1250  0.8754  0.0623  1
  Na  Na1  4  0.1251  0.8738  0.5628  1
  Na  Na2  4  0.1255  0.3752  0.3130  1
  Na  Na3  4  0.1256  0.3755  0.8126  1
  B  B4  4  0.0000  0.0599  0.2368  1
  B  B5  4  0.0001  0.7044  0.2476  1
  B  B6  4  0.2494  0.0416  0.3745  1
  B  B7  4  0.2497  0.0415  0.8751  1
  B  B8  4  0.2498  0.2084  0.1249  1
  B  B9  4  0.2500  0.7086  0.3750  1
  B  B10  2  0.0000  0.1946  0.5000  1
  B  B11  2  0.0000  0.5231  0.0000  1
  B  B12  2  0.0000  0.5491  0.5000  1
  C  C13  2  0.0000  0.2046  0.0000  1
]