data_SnIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   137.94
_cell_angle_beta   137.94
_cell_angle_gamma   60.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnIr2Br
_chemical_formula_sum   'Sn1 Ir2 Br1'
_cell_volume   71.54
_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  0.0  0.95  0.34  1.0
  Ir  Ir1  1  0.95  0.0  0.34  1.0
  Ir  Ir2  1  0.0  0.0  0.69  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_SnIr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   5.44
_cell_angle_alpha   111.03
_cell_angle_beta   111.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnIr2Br
_chemical_formula_sum   'Sn1 Ir2 Br1'
_cell_volume   71.54
_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  0.39  0.34  0.39  1.0
  Ir  Ir1  1  0.34  0.39  0.39  1.0
  Ir  Ir2  1  0.69  0.69  0.69  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Sn Ir Ir Br