data_KTi2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   120.92
_cell_angle_beta   120.92
_cell_angle_gamma   88.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Cu
_chemical_formula_sum   'K1 Ti2 Cu1'
_cell_volume   83.38
_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  0.0  1.0
  Ti  Ti2  1  0.43  0.0  0.77  1.0
  Ti  Ti3  1  0.0  0.0  0.53  1.0
  Cu  Cu0  1  0.0  0.43  0.77  1.0

data_KTi2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.93
_cell_angle_alpha   119.54
_cell_angle_beta   119.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Cu
_chemical_formula_sum   'K1 Ti2 Cu1'
_cell_volume   83.38
_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
  Ti  Ti1  1  0.23  0.0  0.66  1.0
  Ti  Ti2  1  0.47  0.0  0.47  1.0
  Cu  Cu3  1  0.66  0.43  0.66  1.0

K Ti Ti Cu
KTi2Cu crystallizes in the triclinic P1 space group. K(1) is bonded in a 4-coordinate geometry to one Ti(1), two equivalent Ti(2), and one Cu(1) atom. The K(1)-Ti(1) bond length is 2.43 Å. There is one shorter (2.31 Å) and one longer (2.62 Å) K(1)-Ti(2) bond length. The K(1)-Cu(1) bond length is 2.43 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one K(1) and one Ti(2) atom. The Ti(1)-Ti(2) bond length is 1.82 Å. In the second Ti site, Ti(2) is bonded in a distorted see-saw-like geometry to two equivalent K(1), one Ti(1), and one Cu(1) atom. The Ti(2)-Cu(1) bond length is 1.82 Å. Cu(1) is bonded in a distorted linear geometry to one K(1) and one Ti(2) atom.