data_KYTi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYTi4
_chemical_formula_sum   'K1 Y1 Ti4'
_cell_volume   149.15
_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  0.0  0.0  0.0  1.0
  Y  Y5  1  0.31  0.31  0.31  1.0
  Ti  Ti1  1  0.16  0.16  0.26  1.0
  Ti  Ti2  1  0.16  0.26  0.16  1.0
  Ti  Ti3  1  0.26  0.16  0.16  1.0
  Ti  Ti4  1  0.26  0.26  0.26  1.0

data_KYTi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   14.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KYTi4
_chemical_formula_sum   'K3 Y3 Ti12'
_cell_volume   447.46
_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  3  0.0  0.0  0.0  1.0
  Y  Y1  3  0.0  0.0  0.69  1.0
  Ti  Ti2  9  0.03  0.07  0.81  1.0
  Ti  Ti3  3  0.0  0.0  0.74  1.0

K Y Ti Ti Ti Ti
KYTi4 crystallizes in the trigonal R3m space group. K(1) is bonded in a 9-coordinate geometry to three equivalent Y(1) and six equivalent Ti(1) atoms. All K(1)-Y(1) bond lengths are 3.45 Å. There are three shorter (2.83 Å) and three longer (3.71 Å) K(1)-Ti(1) bond lengths. Y(1) is bonded in a single-bond geometry to three equivalent K(1) and one Ti(2) atom. The Y(1)-Ti(2) bond length is 0.79 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(2) is bonded in a single-bond geometry to one Y(1) atom. In the second Ti site, Ti(1) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent Ti(1) atoms. Both Ti(1)-Ti(1) bond lengths are 0.60 Å.