data_ScTiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   4.44
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   103.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiOs2
_chemical_formula_sum   'Sc1 Ti1 Os2'
_cell_volume   63.12
_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
  Sc  Sc2  1  0.84  0.0  0.5  1.0
  Ti  Ti3  1  0.76  0.22  0.81  1.0
  Os  Os0  1  0.89  0.0  1.0  1.0
  Os  Os1  1  0.82  0.22  0.28  1.0

data_ScTiOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.44
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   103.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiOs2
_chemical_formula_sum   'Sc1 Ti1 Os2'
_cell_volume   63.12
_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
  Sc  Sc0  1  0.84  0.0  0.5  1.0
  Ti  Ti1  1  0.76  0.22  0.81  1.0
  Os  Os2  1  0.82  0.22  0.28  1.0
  Os  Os3  1  0.89  0.0  1.0  1.0

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