data_Sn2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   60.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2IrBr
_chemical_formula_sum   'Sn2 Ir1 Br1'
_cell_volume   98.02
_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
  Sn  Sn2  1  0.0  0.0  0.83  1.0
  Sn  Sn3  1  0.93  0.0  0.18  1.0
  Ir  Ir1  1  0.93  0.0  0.09  1.0
  Br  Br0  1  0.0  0.0  0.21  1.0

data_Sn2IrBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   9.4
_cell_length_c   3.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sn2IrBr
_chemical_formula_sum   'Sn4 Ir2 Br2'
_cell_volume   196.05
_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
  Sn  Sn0  2  0.17  0.0  0.0  1.0
  Sn  Sn1  2  0.32  0.5  0.07  1.0
  Ir  Ir2  2  0.41  0.5  0.07  1.0
  Br  Br3  2  0.29  0.5  0.0  1.0

Sn Sn Ir Br