data_K4TiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K4TiOs
_chemical_formula_sum   'K4 Ti1 Os1'
_cell_volume   186.19
_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
  K  K0  1  0.65  0.65  0.41  1.0
  K  K1  1  0.65  0.41  0.65  1.0
  K  K2  1  0.41  0.65  0.65  1.0
  K  K3  1  0.41  0.41  0.41  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Os  Os4  1  0.8  0.8  0.8  1.0

data_K4TiOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   15.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K4TiOs
_chemical_formula_sum   'K12 Ti3 Os3'
_cell_volume   558.57
_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
  K  K0  9  0.16  0.08  0.43  1.0
  K  K1  3  0.0  0.0  0.59  1.0
  Ti  Ti2  3  0.0  0.0  0.0  1.0
  Os  Os3  3  0.0  0.0  0.2  1.0

K K K K Ti Os
K K K K Ti Os 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + + o 0 5 o o o 0 5 o o - 1 2 o o o 1 3 o o o 1 4 + o + 1 5 o o o 1 5 o - o 2 3 o o o 2 4 o + + 2 5 o o o 2 5 - o o 3 5 o o - 3 5 o - o 3 5 - o o 4 5 - - - 
K4TiOs crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), one Ti(1), and two equivalent Os(1) atoms. The K(1)-K(2) bond length is 2.62 Å. Both K(1)-K(1) bond lengths are 1.51 Å. The K(1)-Ti(1) bond length is 3.20 Å. There is one shorter (3.29 Å) and one longer (3.67 Å) K(1)-Os(1) bond length. In the second K site, K(2) is bonded in a 9-coordinate geometry to three equivalent K(1), three equivalent Ti(1), and three equivalent Os(1) atoms. All K(2)-Ti(1) bond lengths are 3.91 Å. All K(2)-Os(1) bond lengths are 3.79 Å. Ti(1) is bonded in a 7-coordinate geometry to three equivalent K(1), three equivalent K(2), and one Os(1) atom. The Ti(1)-Os(1) bond length is 3.17 Å. Os(1) is bonded in a 10-coordinate geometry to three equivalent K(2), six equivalent K(1), and one Ti(1) atom.