data_SnIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   3.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnIr2Br
_chemical_formula_sum   'Sn1 Ir2 Br1'
_cell_volume   70.93
_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  0.39  0.39  0.0  1.0
  Ir  Ir1  1  0.0  0.39  0.55  1.0
  Ir  Ir2  1  0.39  0.0  0.55  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_SnIr2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   3.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SnIr2Br
_chemical_formula_sum   'Sn2 Ir4 Br2'
_cell_volume   141.86
_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  0.39  0.0  0.0  1.0
  Ir  Ir1  4  0.2  0.2  0.55  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

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