data_Si2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   3.77
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   97.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2IrBr
_chemical_formula_sum   'Si2 Ir1 Br1'
_cell_volume   81.87
_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  Si2  1  0.97  0.0  0.05  1.0
  Si  Si3  1  0.4  0.89  0.9  1.0
  Ir  Ir1  1  0.92  0.89  0.89  1.0
  Br  Br0  1  0.07  0.0  0.68  1.0

data_Si2IrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   4.01
_cell_length_c   5.45
_cell_angle_alpha   97.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2IrBr
_chemical_formula_sum   'Si2 Ir1 Br1'
_cell_volume   81.87
_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  0.03  0.95  1.0
  Si  Si1  1  0.11  0.6  0.1  1.0
  Ir  Ir2  1  0.11  0.08  0.11  1.0
  Br  Br3  1  0.0  0.93  0.32  1.0

Si Si Ir Br