data_TiFeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeOs2
_chemical_formula_sum   'Ti1 Fe1 Os2'
_cell_volume   55.23
_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  0.0  0.0  0.81  1.0
  Fe  Fe0  1  0.37  0.37  0.53  1.0
  Os  Os1  1  0.0  0.0  0.2  1.0
  Os  Os2  1  0.37  0.37  0.74  1.0

data_TiFeOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiFeOs2
_chemical_formula_sum   'Ti2 Fe2 Os4'
_cell_volume   110.45
_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  0.0  0.0  0.81  1.0
  Fe  Fe1  2  0.37  0.0  0.53  1.0
  Os  Os2  2  0.0  0.0  0.2  1.0
  Os  Os3  2  0.37  0.0  0.74  1.0

Ti Fe Os Os
TiOs2Fe crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 5-coordinate geometry to one Os(1) and four equivalent Os(2) atoms. The Ti(1)-Os(1) bond length is 2.84 Å. There are a spread of Ti(1)-Os(2) bond distances ranging from 1.55-2.49 Å. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Fe(1) atom. The Os(1)-Fe(1) bond length is 2.82 Å. In the second Os site, Os(2) is bonded in a 5-coordinate geometry to four equivalent Ti(1) and one Fe(1) atom. The Os(2)-Fe(1) bond length is 1.52 Å. Fe(1) is bonded in a single-bond geometry to one Os(1) and one Os(2) atom.