data_BIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   35.03
_cell_angle_beta   35.03
_cell_angle_gamma   35.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BIrBr2
_chemical_formula_sum   'B1 Ir1 Br2'
_cell_volume   64.79
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.49  1.0
  Br  Br1  1  0.0  0.0  0.31  1.0
  Br  Br2  1  0.0  0.0  0.67  1.0

data_BIrBr2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.3
_cell_length_b   3.63
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   110.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   BIrBr2
_chemical_formula_sum   'B2 Ir2 Br4'
_cell_volume   129.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.0  0.5  1.0
  Br  Br2  4  0.0  0.0  0.31  1.0

B Ir Br Br