data_KGaTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGaTc
_chemical_formula_sum   'K1 Ga1 Tc1'
_cell_volume   78.7
_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
  Ga  Ga0  1  0.7  0.7  0.7  1.0
  Tc  Tc2  1  0.4  0.4  0.4  1.0

data_KGaTc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   11.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KGaTc
_chemical_formula_sum   'K3 Ga3 Tc3'
_cell_volume   236.11
_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
  Ga  Ga1  3  0.0  0.0  0.3  1.0
  Tc  Tc2  3  0.0  0.0  0.6  1.0

K Ga Tc
K Ga Tc 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o + 1 2 o + o 1 2 + o o 
KTcGa is half-Heusler structured and crystallizes in the trigonal R3m space group. K(1) is bonded to three equivalent Tc(1) and four equivalent Ga(1) atoms to form distorted KGa4Tc3 hexagonal pyramids that share corners with three equivalent Ga(1)K4Tc3 hexagonal pyramids, corners with six equivalent K(1)Ga4Tc3 hexagonal pyramids, edges with three equivalent Ga(1)K4Tc3 hexagonal pyramids, and edges with six equivalent K(1)Ga4Tc3 hexagonal pyramids. All K(1)-Tc(1) bond lengths are 2.89 Å. There are three shorter (2.81 Å) and one longer (3.53 Å) K(1)-Ga(1) bond length. Tc(1) is bonded in a distorted hexagonal planar geometry to three equivalent K(1) and three equivalent Ga(1) atoms. All Tc(1)-Ga(1) bond lengths are 2.81 Å. Ga(1) is bonded to four equivalent K(1) and three equivalent Tc(1) atoms to form distorted GaK4Tc3 hexagonal pyramids that share corners with three equivalent K(1)Ga4Tc3 hexagonal pyramids, corners with six equivalent Ga(1)K4Tc3 hexagonal pyramids, edges with three equivalent K(1)Ga4Tc3 hexagonal pyramids, and edges with six equivalent Ga(1)K4Tc3 hexagonal pyramids.