data_SnBi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   9.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnBi2Ir
_chemical_formula_sum   'Sn1 Bi2 Ir1'
_cell_volume   101.85
_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  0.0  0.45  1.0
  Bi  Bi0  1  0.64  0.64  0.3  1.0
  Bi  Bi1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.64  0.64  0.78  1.0

data_SnBi2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   9.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SnBi2Ir
_chemical_formula_sum   'Sn2 Bi4 Ir2'
_cell_volume   203.7
_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  0.0  0.0  0.45  1.0
  Bi  Bi1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  2  0.14  0.5  0.3  1.0
  Ir  Ir3  2  0.14  0.5  0.78  1.0

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