data_SiGeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   146.41
_cell_angle_beta   146.41
_cell_angle_gamma   48.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGeB2
_chemical_formula_sum   'Si1 Ge1 B2'
_cell_volume   47.88
_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  0.0  0.0  0.92  1.0
  Ge  Ge2  1  0.56  0.0  0.46  1.0
  B  B0  1  0.0  0.56  0.46  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_SiGeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   5.4
_cell_angle_alpha   106.79
_cell_angle_beta   106.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGeB2
_chemical_formula_sum   'Si1 Ge1 B2'
_cell_volume   47.88
_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  0.08  0.0  0.08  1.0
  Ge  Ge1  1  0.54  0.0  0.1  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.1  0.56  0.1  1.0

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