data_Sn3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   151.07
_cell_angle_beta   59.42
_cell_angle_gamma   129.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn3Ir
_chemical_formula_sum   'Sn3 Ir1'
_cell_volume   96.49
_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  0.0  0.0  0.3  1.0
  Sn  Sn2  1  0.59  0.58  0.98  1.0
  Sn  Sn3  1  0.59  0.42  0.98  1.0
  Ir  Ir0  1  0.59  0.0  0.11  1.0

data_Sn3Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.46
_cell_length_c   6.38
_cell_angle_alpha   115.35
_cell_angle_beta   104.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn3Ir
_chemical_formula_sum   'Sn3 Ir1'
_cell_volume   96.49
_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  0.3  0.3  0.3  1.0
  Sn  Sn1  1  0.98  0.41  0.0  1.0
  Sn  Sn2  1  0.98  0.56  0.15  1.0
  Ir  Ir3  1  0.11  0.11  0.7  1.0

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