data_TiSiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   4.07
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   98.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiOs2
_chemical_formula_sum   'Ti1 Si1 Os2'
_cell_volume   57.3
_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  Ti3  1  0.83  0.04  0.73  1.0
  Si  Si2  1  0.2  0.0  0.47  1.0
  Os  Os0  1  0.35  0.0  0.95  1.0
  Os  Os1  1  0.46  0.04  0.35  1.0

data_TiSiOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.07
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   98.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiOs2
_chemical_formula_sum   'Ti1 Si1 Os2'
_cell_volume   57.3
_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  Ti0  1  0.83  0.04  0.73  1.0
  Si  Si1  1  0.2  0.0  0.47  1.0
  Os  Os2  1  0.35  0.0  0.95  1.0
  Os  Os3  1  0.46  0.04  0.35  1.0

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