data_Si2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2BBr
_chemical_formula_sum   'Si2 B1 Br1'
_cell_volume   70.79
_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  Si2  1  0.0  0.0  0.91  1.0
  Si  Si3  1  0.76  0.0  0.01  1.0
  B  B0  1  0.0  0.0  0.23  1.0
  Br  Br1  1  0.76  0.0  0.74  1.0

data_Si2BBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2BBr
_chemical_formula_sum   'Si2 B1 Br1'
_cell_volume   70.79
_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  0.0  0.0  0.91  1.0
  Si  Si1  1  0.76  0.0  0.01  1.0
  B  B2  1  0.0  0.0  0.23  1.0
  Br  Br3  1  0.76  0.0  0.74  1.0

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