data_Ti4MoOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4MoOs
_chemical_formula_sum   'Ti4 Mo1 Os1'
_cell_volume   93.73
_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  0.51  0.7  0.51  1.0
  Ti  Ti3  1  0.7  0.51  0.51  1.0
  Ti  Ti4  1  0.7  0.7  0.7  1.0
  Ti  Ti5  1  0.51  0.51  0.7  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.41  0.41  0.41  1.0

data_Ti4MoOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti4MoOs
_chemical_formula_sum   'Ti12 Mo3 Os3'
_cell_volume   281.18
_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  9  0.07  0.13  0.43  1.0
  Ti  Ti1  3  0.0  0.0  0.3  1.0
  Mo  Mo2  3  0.0  0.0  0.0  1.0
  Os  Os3  3  0.0  0.0  0.59  1.0

Ti Ti Ti Ti Mo Os
Ti Ti Ti Ti Mo Os 0 3 o o o 0 1 o o o 0 2 o o o 0 4 + + o 0 4 o + + 0 5 o o o 1 3 o o o 1 2 o o o 1 4 + + o 1 4 + o + 1 5 o o o 2 3 o o o 2 4 + + o 2 4 + o + 2 4 o + + 3 4 + o + 3 4 o + + 3 5 o o o 4 5 - o o 4 5 o - o 4 5 o o - 
Ti4MoOs crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Ti(2), two equivalent Ti(1), two equivalent Mo(1), and two equivalent Os(1) atoms. The Ti(1)-Ti(2) bond length is 1.75 Å. Both Ti(1)-Ti(1) bond lengths are 1.01 Å. Both Ti(1)-Mo(1) bond lengths are 2.95 Å. There is one shorter (2.13 Å) and one longer (3.17 Å) Ti(1)-Os(1) bond length. In the second Ti site, Ti(2) is bonded in a 10-coordinate geometry to three equivalent Ti(1), four equivalent Mo(1), and three equivalent Os(1) atoms. There are three shorter (2.98 Å) and one longer (3.69 Å) Ti(2)-Mo(1) bond length. All Ti(2)-Os(1) bond lengths are 2.98 Å. Mo(1) is bonded in a 13-coordinate geometry to four equivalent Ti(2), six equivalent Ti(1), and three equivalent Os(1) atoms. All Mo(1)-Os(1) bond lengths are 3.09 Å. Os(1) is bonded in a 12-coordinate geometry to three equivalent Ti(2), six equivalent Ti(1), and three equivalent Mo(1) atoms.