data_Si(IrBr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   141.92
_cell_angle_beta   141.92
_cell_angle_gamma   54.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si(IrBr)2
_chemical_formula_sum   'Si1 Ir2 Br2'
_cell_volume   102.82
_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  Si4  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.92  1.0
  Ir  Ir3  1  0.0  0.0  0.58  1.0
  Br  Br0  1  0.0  0.11  0.88  1.0
  Br  Br1  1  0.11  0.0  0.88  1.0

data_Si(IrBr)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   117.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Si(IrBr)2
_chemical_formula_sum   'Si2 Ir4 Br4'
_cell_volume   205.64
_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+1/2, y+1/2, z'
  4  '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
  Si  Si0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.08  0.5  0.58  1.0
  Ir  Ir2  2  0.42  0.5  0.92  1.0
  Br  Br3  4  0.32  0.44  0.76  1.0

Si Ir Ir Br Br
Si Ir Ir Br Br 0 1 o o - 2 3 o o o 2 4 o o o 3 4 o o o 