data_KTiGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiGa2
_chemical_formula_sum   'K1 Ti1 Ga2'
_cell_volume   84.94
_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  K2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.47  1.0
  Ga  Ga0  1  0.54  0.54  0.22  1.0
  Ga  Ga1  1  0.54  0.54  0.72  1.0

data_KTiGa2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTiGa2
_chemical_formula_sum   'K2 Ti2 Ga4'
_cell_volume   169.88
_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
  Ti  Ti1  2  0.0  0.0  0.47  1.0
  Ga  Ga2  2  0.04  0.5  0.22  1.0
  Ga  Ga3  2  0.04  0.5  0.72  1.0

K Ti Ga Ga
KTiGa2 crystallizes in the monoclinic Cm space group. K(1) is bonded in a 12-coordinate geometry to four equivalent K(1), four equivalent Ga(1), and four equivalent Ga(2) atoms. All K(1)-K(1) bond lengths are 3.08 Å. There are a spread of K(1)-Ga(1) bond distances ranging from 2.79-3.06 Å. There are a spread of K(1)-Ga(2) bond distances ranging from 3.21-3.45 Å. Ti(1) is bonded to four equivalent Ti(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form distorted TiTi4Ga8 cuboctahedra that share corners with four equivalent Ti(1)Ti4Ga8 cuboctahedra, edges with eight equivalent Ga(2)K4Ti4Ga4 cuboctahedra, faces with four equivalent Ga(2)K4Ti4Ga4 cuboctahedra, and faces with eight equivalent Ti(1)Ti4Ga8 cuboctahedra. All Ti(1)-Ti(1) bond lengths are 3.08 Å. There are a spread of Ti(1)-Ga(1) bond distances ranging from 3.00-3.25 Å. There are a spread of Ti(1)-Ga(2) bond distances ranging from 3.00-3.25 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 12-coordinate geometry to four equivalent K(1), four equivalent Ti(1), and four equivalent Ga(1) atoms. All Ga(1)-Ga(1) bond lengths are 3.08 Å. In the second Ga site, Ga(2) is bonded to four equivalent K(1), four equivalent Ti(1), and four equivalent Ga(2) atoms to form distorted GaK4Ti4Ga4 cuboctahedra that share corners with four equivalent Ga(2)K4Ti4Ga4 cuboctahedra, edges with eight equivalent Ti(1)Ti4Ga8 cuboctahedra, faces with four equivalent Ti(1)Ti4Ga8 cuboctahedra, and faces with eight equivalent Ga(2)K4Ti4Ga4 cuboctahedra. All Ga(2)-Ga(2) bond lengths are 3.08 Å.