data_Ti2OsCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2OsCl
_chemical_formula_sum   'Ti2 Os1 Cl1'
_cell_volume   63.19
_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  Ti2  1  0.58  0.58  0.58  1.0
  Ti  Ti3  1  0.74  0.74  0.74  1.0
  Os  Os1  1  0.16  0.16  0.16  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ti2OsCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   10.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti2OsCl
_chemical_formula_sum   'Ti6 Os3 Cl3'
_cell_volume   189.56
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.26  1.0
  Ti  Ti1  3  0.0  0.0  0.42  1.0
  Os  Os2  3  0.0  0.0  0.84  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Ti Ti Os Cl
Ti Ti Os Cl 0 1 o o o 2 3 o o o 
Ti2OsCl crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one Ti(2), three equivalent Os(1), and three equivalent Cl(1) atoms. The Ti(1)-Ti(2) bond length is 1.77 Å. All Ti(1)-Os(1) bond lengths are 2.75 Å. All Ti(1)-Cl(1) bond lengths are 2.75 Å. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to one Ti(1), three equivalent Os(1), and four equivalent Cl(1) atoms. All Ti(2)-Os(1) bond lengths are 2.75 Å. There are three shorter (2.71 Å) and one longer (2.83 Å) Ti(2)-Cl(1) bond length. Os(1) is bonded in a distorted single-bond geometry to three equivalent Ti(1), three equivalent Ti(2), and one Cl(1) atom. The Os(1)-Cl(1) bond length is 1.77 Å. Cl(1) is bonded in a distorted single-bond geometry to three equivalent Ti(1), four equivalent Ti(2), and one Os(1) atom.