data_SnGeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   138.79
_cell_angle_beta   138.79
_cell_angle_gamma   59.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnGeIr2
_chemical_formula_sum   'Sn1 Ge1 Ir2'
_cell_volume   66.64
_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  0.89  0.33  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.89  0.0  0.33  1.0
  Ir  Ir2  1  0.0  0.0  0.66  1.0

data_SnGeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   5.37
_cell_angle_alpha   110.6
_cell_angle_beta   110.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnGeIr2
_chemical_formula_sum   'Sn1 Ge1 Ir2'
_cell_volume   66.64
_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  0.56  0.89  0.56  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.34  0.0  0.34  1.0
  Ir  Ir3  1  0.67  0.0  0.56  1.0

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