data_Sn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26
_cell_length_b   6.97
_cell_length_c   2.66
_cell_angle_alpha   85.39
_cell_angle_beta   73.2
_cell_angle_gamma   21.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2Ir
_chemical_formula_sum   'Sn2 Ir1'
_cell_volume   39.62
_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  Sn1  1  0.22  0.36  0.07  1.0
  Sn  Sn2  1  0.22  0.36  0.66  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_Sn2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.44
_cell_length_b   2.66
_cell_length_c   6.97
_cell_angle_alpha   85.39
_cell_angle_beta   79.91
_cell_angle_gamma   62.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2Ir
_chemical_formula_sum   'Sn2 Ir1'
_cell_volume   39.62
_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  0.24  0.12  0.42  1.0
  Sn  Sn1  1  0.66  0.71  0.42  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0

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