data_Si2IrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   146.0
_cell_angle_beta   118.3
_cell_angle_gamma   72.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2IrOs
_chemical_formula_sum   'Si2 Ir1 Os1'
_cell_volume   57.02
_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
  Si  Si2  1  0.0  0.51  0.98  1.0
  Si  Si3  1  0.43  0.0  0.98  1.0
  Ir  Ir0  1  0.0  0.0  0.96  1.0
  Os  Os1  1  0.0  0.0  0.0  1.0

data_Si2IrOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   61.7
_cell_angle_beta   73.0
_cell_angle_gamma   73.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2IrOs
_chemical_formula_sum   'Si2 Ir1 Os1'
_cell_volume   57.02
_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
  Si  Si0  1  0.54  0.43  0.02  1.0
  Si  Si1  1  0.98  -0.0  0.53  1.0
  Os  Os2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.96  0.0  0.04  1.0

Si Si Ir Os
Si Si Ir Os 0 1 - o - 0 1 o o o 0 1 o + + 0 3 o + + 0 3 o o + 0 2 o + o 0 2 o o o 0 0 o + + 1 3 o o + 1 2 o o o 2 3 o o + 