data_TiCrOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88
_cell_length_b   8.88
_cell_length_c   8.88
_cell_angle_alpha   17.79
_cell_angle_beta   17.79
_cell_angle_gamma   17.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrOs2
_chemical_formula_sum   'Ti1 Cr1 Os2'
_cell_volume   57.07
_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  0.0  1.0
  Cr  Cr0  1  0.0  0.0  0.11  1.0
  Os  Os1  1  0.0  0.0  0.43  1.0
  Os  Os2  1  0.0  0.0  0.78  1.0

data_TiCrOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.76
_cell_length_b   2.75
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   100.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCrOs2
_chemical_formula_sum   'Ti2 Cr2 Os4'
_cell_volume   114.15
_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  0.0  1.0
  Cr  Cr1  2  0.0  0.0  0.89  1.0
  Os  Os2  2  0.0  0.0  0.22  1.0
  Os  Os3  2  0.0  0.0  0.57  1.0

Ti Cr Os Os
TiCrOs2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TiCrOs2 clusters. Ti(1) is bonded in a linear geometry to one Cr(1) and one Os(2) atom. The Ti(1)-Cr(1) bond length is 0.97 Å. The Ti(1)-Os(2) bond length is 1.93 Å. Cr(1) is bonded in a single-bond geometry to one Ti(1) and one Os(1) atom. The Cr(1)-Os(1) bond length is 2.89 Å. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a distorted single-bond geometry to one Cr(1) atom. In the second Os site, Os(2) is bonded in a single-bond geometry to one Ti(1) atom.