data_KSr4Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64
_cell_length_b   7.64
_cell_length_c   7.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSr4Ti
_chemical_formula_sum   'K1 Sr4 Ti1'
_cell_volume   315.57
_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
  Sr  Sr1  1  0.74  0.74  0.06  1.0
  Sr  Sr2  1  0.74  0.06  0.74  1.0
  Sr  Sr3  1  0.06  0.74  0.74  1.0
  Sr  Sr4  1  0.06  0.06  0.06  1.0
  Ti  Ti5  1  0.11  0.11  0.11  1.0

data_KSr4Ti
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.64
_cell_length_b   7.64
_cell_length_c   18.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KSr4Ti
_chemical_formula_sum   'K3 Sr12 Ti3'
_cell_volume   946.72
_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
  Sr  Sr1  9  0.11  0.21  0.15  1.0
  Sr  Sr2  3  0.0  0.0  0.94  1.0
  Ti  Ti3  3  0.0  0.0  0.89  1.0

K Sr Sr Sr Sr Ti
K Sr Sr Sr Sr Ti 0 4 o o o 1 3 + o - 1 2 o + - 2 3 + - o 4 5 o o o 
KSr4Ti crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to one Sr(2) and three equivalent Sr(1) atoms. The K(1)-Sr(2) bond length is 1.17 Å. All K(1)-Sr(1) bond lengths are 3.13 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one K(1), two equivalent Sr(1), and two equivalent Ti(1) atoms. Both Sr(1)-Sr(1) bond lengths are 2.43 Å. Both Sr(1)-Ti(1) bond lengths are 4.17 Å. In the second Sr site, Sr(2) is bonded in a distorted linear geometry to one K(1) and one Ti(1) atom. The Sr(2)-Ti(1) bond length is 0.80 Å. Ti(1) is bonded in a single-bond geometry to one Sr(2) and six equivalent Sr(1) atoms.