data_BRh2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   143.28
_cell_angle_beta   143.28
_cell_angle_gamma   52.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BRh2Br
_chemical_formula_sum   'B1 Rh2 Br1'
_cell_volume   58.49
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Rh  Rh2  1  0.0  0.0  0.91  1.0
  Rh  Rh3  1  0.0  0.73  0.45  1.0
  Br  Br1  1  0.73  0.0  0.45  1.0

data_BRh2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   5.48
_cell_angle_alpha   108.36
_cell_angle_beta   108.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BRh2Br
_chemical_formula_sum   'B1 Rh2 Br1'
_cell_volume   58.49
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Rh  Rh1  1  0.73  0.45  0.73  1.0
  Rh  Rh2  1  0.91  0.91  0.91  1.0
  Br  Br3  1  0.45  0.73  0.73  1.0

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