data_[Na16B28C4]
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/m]
_cell_length_a [34.9253]
_cell_length_b [2.9037]
_cell_length_c [5.2800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na4B7C]
_chemical_formula_sum '[Na16 B28 C4]'
_cell_volume [529.3853]
_cell_formula_units_Z [4]
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  0.1246  0.0000  0.1238  1
  Na  Na1  4  0.1252  0.5000  0.6259  1
  Na  Na2  4  0.2500  0.5000  0.7505  1
  Na  Na3  2  0.0000  0.0000  0.0000  1
  Na  Na4  2  0.0000  0.5000  0.5000  1
  B  B5  4  0.0622  0.5000  0.2163  1
  B  B6  4  0.0622  0.5000  0.8822  1
  B  B7  4  0.0622  0.0000  0.4262  1
  B  B8  4  0.1871  0.5000  0.0253  1
  B  B9  4  0.1872  0.0000  0.8484  1
  B  B10  4  0.1874  0.5000  0.3489  1
  B  B11  4  0.1875  0.0000  0.5263  1
  C  C12  4  0.0622  0.0000  0.7247  1
]