data_SnIrOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.96
_cell_angle_alpha   100.87
_cell_angle_beta   100.87
_cell_angle_gamma   34.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnIrOs2
_chemical_formula_sum   'Sn1 Ir1 Os2'
_cell_volume   63.71
_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  0.0  1.0
  Ir  Ir0  1  0.08  0.0  0.43  1.0
  Os  Os1  1  0.54  0.0  0.52  1.0
  Os  Os2  1  0.62  0.0  0.34  1.0

data_SnIrOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.79
_cell_length_c   4.96
_cell_angle_alpha   100.87
_cell_angle_beta   90.0
_cell_angle_gamma   107.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnIrOs2
_chemical_formula_sum   'Sn1 Ir1 Os2'
_cell_volume   63.71
_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  0.0  0.0  0.0  1.0
  Os  Os1  1  0.0  0.38  0.66  1.0
  Os  Os2  1  0.0  0.46  0.48  1.0
  Ir  Ir3  1  0.0  0.92  0.57  1.0

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