data_SiB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   122.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiB2Br
_chemical_formula_sum   'Si1 B2 Br1'
_cell_volume   61.61
_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  0.0  1.0
  B  B0  1  0.63  0.0  0.2  1.0
  B  B1  1  0.63  0.0  0.09  1.0
  Br  Br2  1  0.0  0.0  0.14  1.0

data_SiB2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.42
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiB2Br
_chemical_formula_sum   'Si1 B2 Br1'
_cell_volume   61.61
_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  0.0  0.63  0.09  1.0
  B  B2  1  0.0  0.63  0.2  1.0
  Br  Br3  1  0.0  0.0  0.14  1.0

Si B B Br