data_TiIrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   154.86
_cell_angle_beta   154.86
_cell_angle_gamma   35.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIrOs
_chemical_formula_sum   'Ti1 Ir1 Os1'
_cell_volume   44.99
_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
  Ti  Ti2  1  0.0  0.0  0.98  1.0
  Ir  Ir0  1  0.0  0.0  0.92  1.0
  Os  Os1  1  0.0  0.0  0.07  1.0

data_TiIrOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   107.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiIrOs
_chemical_formula_sum   'Ti2 Ir2 Os2'
_cell_volume   89.98
_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
  Ti  Ti0  2  0.48  0.5  0.98  1.0
  Os  Os1  2  0.07  0.0  0.07  1.0
  Ir  Ir2  2  0.42  0.5  0.92  1.0

Ti Ir Os
Ti Ir Os 0 1 o o o 0 2 o o + 