data_TiFeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   4.12
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   104.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeOs2
_chemical_formula_sum   'Ti1 Fe1 Os2'
_cell_volume   56.44
_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  0.42  0.0  0.6  1.0
  Fe  Fe0  1  0.31  0.06  0.74  1.0
  Os  Os1  1  0.62  0.0  0.02  1.0
  Os  Os2  1  0.18  0.06  0.21  1.0

data_TiFeOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.12
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   104.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeOs2
_chemical_formula_sum   'Ti1 Fe1 Os2'
_cell_volume   56.44
_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  0.42  0.0  0.6  1.0
  Fe  Fe1  1  0.31  0.06  0.74  1.0
  Os  Os2  1  0.18  0.06  0.21  1.0
  Os  Os3  1  0.62  0.0  0.02  1.0

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