data_SiIr2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiIr2Os
_chemical_formula_sum   'Si1 Ir2 Os1'
_cell_volume   57.84
_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  Si3  1  0.0  0.0  0.17  1.0
  Ir  Ir0  1  0.38  0.0  0.23  1.0
  Ir  Ir1  1  0.0  0.0  0.46  1.0
  Os  Os2  1  0.38  0.0  0.14  1.0

data_SiIr2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.78
_cell_length_b   4.8
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiIr2Os
_chemical_formula_sum   'Si2 Ir4 Os2'
_cell_volume   115.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.83  1.0
  Ir  Ir1  2  0.0  0.0  0.54  1.0
  Ir  Ir2  2  0.12  0.5  0.77  1.0
  Os  Os3  2  0.12  0.5  0.86  1.0

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