data_SiB2Br3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   141.25
_cell_angle_beta   129.16
_cell_angle_gamma   65.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiB2Br3
_chemical_formula_sum   'Si1 B2 Br3'
_cell_volume   128.9
_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  Si5  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.2  1.0
  B  B1  1  0.0  0.0  0.65  1.0
  Br  Br2  1  0.0  0.77  0.0  1.0
  Br  Br3  1  0.0  0.77  0.61  1.0
  Br  Br4  1  0.14  0.0  0.82  1.0

data_SiB2Br3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   5.54
_cell_length_c   6.46
_cell_angle_alpha   115.42
_cell_angle_beta   109.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiB2Br3
_chemical_formula_sum   'Si1 B2 Br3'
_cell_volume   128.9
_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  0.0  1.0
  B  B1  1  0.35  0.35  0.35  1.0
  B  B2  1  0.8  0.8  0.8  1.0
  Br  Br3  1  -0.0  0.77  0.77  1.0
  Br  Br4  1  0.32  0.18  0.32  1.0
  Br  Br5  1  0.39  0.16  0.16  1.0

Si B B Br Br Br
Si B B Br Br Br 0 3 o - o 0 1 o o o 1 3 o - o 2 5 o o o 2 4 o - o 4 5 o + o 