data_[B16C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.0868]
_cell_length_b [7.0868]
_cell_length_c [4.0540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [B4C]
_chemical_formula_sum '[B16 C4]'
_cell_volume [203.6021]
_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
[
  B  B0  8  0.0259  0.1752  0.0000  1
  B  B1  4  0.0000  0.0000  0.3065  1
  B  B2  4  0.1036  0.3964  0.0000  1
  C  C3  4  0.0656  0.5656  0.5000  1
]