data_SnIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.82
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   102.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnIr2Br
_chemical_formula_sum   'Sn1 Ir2 Br1'
_cell_volume   94.83
_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  Sn3  1  0.65  0.91  0.9  1.0
  Ir  Ir1  1  0.07  0.91  0.61  1.0
  Ir  Ir2  1  0.05  0.0  0.1  1.0
  Br  Br0  1  0.29  0.0  0.68  1.0

data_SnIr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.82
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   102.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnIr2Br
_chemical_formula_sum   'Sn1 Ir2 Br1'
_cell_volume   94.83
_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  0.65  0.91  0.9  1.0
  Ir  Ir1  1  0.05  0.0  0.1  1.0
  Ir  Ir2  1  0.07  0.91  0.61  1.0
  Br  Br3  1  0.29  0.0  0.68  1.0

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