data_K4ScOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67
_cell_length_b   7.67
_cell_length_c   7.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K4ScOs
_chemical_formula_sum   'K4 Sc1 Os1'
_cell_volume   318.77
_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  0.78  0.78  0.07  1.0
  K  K1  1  0.78  0.07  0.78  1.0
  K  K2  1  0.07  0.78  0.78  1.0
  K  K3  1  0.07  0.07  0.07  1.0
  Sc  Sc5  1  0.0  0.0  0.0  1.0
  Os  Os4  1  0.13  0.13  0.13  1.0

data_K4ScOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.67
_cell_length_b   7.67
_cell_length_c   18.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K4ScOs
_chemical_formula_sum   'K12 Sc3 Os3'
_cell_volume   956.3
_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  0.1  0.19  0.13  1.0
  K  K1  3  0.0  0.0  0.93  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Os  Os3  3  0.0  0.0  0.87  1.0

K K K K Sc Os
K K K K Sc Os 0 2 + o - 0 1 o + - 1 2 + - o 3 4 o o o 3 5 o o o 
K4ScOs crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to two equivalent K(1), one Sc(1), and two equivalent Os(1) atoms. Both K(1)-K(1) bond lengths are 2.24 Å. The K(1)-Sc(1) bond length is 2.71 Å. Both K(1)-Os(1) bond lengths are 4.18 Å. In the second K site, K(2) is bonded in a distorted linear geometry to one Sc(1) and one Os(1) atom. The K(2)-Sc(1) bond length is 1.27 Å. The K(2)-Os(1) bond length is 1.22 Å. Sc(1) is bonded in a distorted single-bond geometry to one K(2) and three equivalent K(1) atoms. Os(1) is bonded in a single-bond geometry to one K(2) and six equivalent K(1) atoms.