data_Sn4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   103.76
_cell_angle_beta   103.76
_cell_angle_gamma   121.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn4Ir
_chemical_formula_sum   'Sn4 Ir1'
_cell_volume   118.46
_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  0.44  0.3  0.0  1.0
  Sn  Sn2  1  0.3  0.26  0.0  1.0
  Sn  Sn3  1  0.91  0.05  0.64  1.0
  Sn  Sn4  1  0.05  0.09  0.64  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_Sn4Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.29
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   76.24
_cell_angle_beta   60.82
_cell_angle_gamma   60.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn4Ir
_chemical_formula_sum   'Sn4 Ir1'
_cell_volume   118.46
_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  0.26  0.0  0.04  1.0
  Sn  Sn1  1  0.3  0.0  0.13  1.0
  Sn  Sn2  1  0.4  0.64  0.87  1.0
  Sn  Sn3  1  0.45  0.64  0.96  1.0
  Ir  Ir4  1  0.0  0.0  0.0  1.0

Sn Sn Sn Sn Ir
Sn Sn Sn Sn Ir 0 1 o o o 1 4 o o o 2 3 + o o 