data_SiBSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   4.37
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiBSe2
_chemical_formula_sum   'Si1 B1 Se2'
_cell_volume   67.02
_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  Si3  1  0.59  0.18  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.18  0.41  1.0
  Se  Se2  1  0.59  0.0  0.41  1.0

data_SiBSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.37
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiBSe2
_chemical_formula_sum   'Si1 B1 Se2'
_cell_volume   67.02
_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  0.59  0.18  -0.0  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.18  0.41  1.0
  Se  Se3  1  0.59  0.0  0.41  1.0

Si B Se Se
Si B Se Se 0 1 + o o 2 3 - o o 