data_KZr2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.81
_cell_length_b   11.81
_cell_length_c   11.81
_cell_angle_alpha   15.54
_cell_angle_beta   15.54
_cell_angle_gamma   15.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Ti
_chemical_formula_sum   'K1 Zr2 Ti1'
_cell_volume   102.94
_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
  Zr  Zr2  1  0.0  0.0  0.79  1.0
  Zr  Zr3  1  0.0  0.0  0.2  1.0
  Ti  Ti1  1  0.0  0.0  0.49  1.0

data_KZr2Ti
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   3.19
_cell_length_c   11.81
_cell_angle_alpha   90.0
_cell_angle_beta   98.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KZr2Ti
_chemical_formula_sum   'K2 Zr4 Ti2'
_cell_volume   205.88
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.0  0.0  0.21  1.0
  Zr  Zr2  2  0.0  0.0  0.8  1.0
  Ti  Ti3  2  0.0  0.0  0.51  1.0

K Zr Zr Ti
KZr2Ti crystallizes in the monoclinic Cm space group. K(1) is bonded in a linear geometry to one Zr(1) and one Zr(2) atom. The K(1)-Zr(1) bond length is 2.51 Å. The K(1)-Zr(2) bond length is 2.33 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one K(1) and one Ti(1) atom. The Zr(1)-Ti(1) bond length is 3.48 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one K(1) and one Ti(1) atom. The Zr(2)-Ti(1) bond length is 3.48 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Zr(1); one Zr(2); and six Ti(1,1) atoms to form a mixture of corner and edge-sharing TiZr2Ti6 hexagonal bipyramids. All Ti(1)-Ti(1,1) bond lengths are 3.19 Å. In the second Ti site, Ti(1) is bonded to one Zr(1); one Zr(2); and six Ti(1,1) atoms to form a mixture of corner and edge-sharing TiZr2Ti6 hexagonal bipyramids. The Ti(1)-Zr(1) bond length is 3.48 Å. The Ti(1)-Zr(2) bond length is 3.48 Å. Both Ti(1)-Ti(1) bond lengths are 3.19 Å.