data_[Si1B3]
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 [Pm]
_cell_length_a [3.2820]
_cell_length_b [2.9294]
_cell_length_c [3.8723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SiB3]
_chemical_formula_sum '[Si1 B3]'
_cell_volume [36.2452]
_cell_formula_units_Z [1]
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  1  0.4024  0.0000  0.8498  1
  B  B1  1  0.0499  0.5000  0.4306  1
  B  B2  1  0.5087  0.5000  0.2814  1
  B  B3  1  0.8144  0.0000  0.5355  1
]