data_Sn2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   3.24
_cell_angle_alpha   105.94
_cell_angle_beta   105.94
_cell_angle_gamma   87.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2IrBr
_chemical_formula_sum   'Sn2 Ir1 Br1'
_cell_volume   91.35
_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  0.37  0.08  0.5  1.0
  Sn  Sn3  1  0.37  0.92  0.5  1.0
  Ir  Ir1  1  0.98  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Sn2IrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   87.81
_cell_angle_beta   74.06
_cell_angle_gamma   74.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2IrBr
_chemical_formula_sum   'Sn2 Ir1 Br1'
_cell_volume   91.35
_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  Sn0  1  0.5  0.63  0.08  1.0
  Sn  Sn1  1  0.5  0.63  0.92  1.0
  Ir  Ir2  1  -0.0  0.02  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Sn Sn Ir Br
Sn Sn Ir Br 0 1 o - o 2 3 + o o 