data_[Si2B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [3.7357]
_cell_length_b [5.2902]
_cell_length_c [3.8263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [SiB3]
_chemical_formula_sum '[Si2 B6]'
_cell_volume [73.8686]
_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
[
  Si  Si0  2  0.0000  0.3849  0.0000  1
  B  B1  4  0.2055  0.6156  0.6683  1
  B  B2  2  0.0000  0.9017  0.5000  1
]