data_KTi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   9.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2B
_chemical_formula_sum   'K1 Ti2 B1'
_cell_volume   74.65
_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  K1  1  0.0  0.0  0.79  1.0
  Ti  Ti2  1  0.9  0.0  0.17  1.0
  Ti  Ti3  1  0.9  0.0  0.41  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_KTi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   9.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2B
_chemical_formula_sum   'K1 Ti2 B1'
_cell_volume   74.65
_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  0.79  1.0
  Ti  Ti1  1  0.9  0.0  0.17  1.0
  Ti  Ti2  1  0.9  0.0  0.41  1.0
  B  B3  1  0.0  0.0  0.0  1.0

K Ti Ti B
K Ti Ti B 0 3 o o + 1 3 + o o 1 2 o o o 2 2 o + o 2 2 + o o 
KTi2B crystallizes in the triclinic P1 space group. K(1) is bonded in a single-bond geometry to one Ti(2) and one B(1) atom. The K(1)-Ti(2) bond length is 3.67 Å. The K(1)-B(1) bond length is 2.01 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Ti(2) and one B(1) atom. The Ti(1)-Ti(2) bond length is 2.25 Å. The Ti(1)-B(1) bond length is 1.68 Å. In the second Ti site, Ti(2) is bonded to one K(1), one Ti(1), and four equivalent Ti(2) atoms to form a mixture of edge and corner-sharing TiKTi5 octahedra. The corner-sharing octahedra are not tilted. All Ti(2)-Ti(2) bond lengths are 2.80 Å. B(1) is bonded in a linear geometry to one K(1) and one Ti(1) atom.