data_KCrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCrGa
_chemical_formula_sum   'K1 Cr1 Ga1'
_cell_volume   92.9
_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
  Cr  Cr0  1  0.59  0.59  0.59  1.0
  Ga  Ga1  1  0.39  0.39  0.39  1.0

data_KCrGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCrGa
_chemical_formula_sum   'K3 Cr3 Ga3'
_cell_volume   278.71
_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
  Cr  Cr1  3  0.0  0.0  0.41  1.0
  Ga  Ga2  3  0.0  0.0  0.61  1.0

K Cr Ga
K Cr Ga 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 o 1 2 o o + 1 2 + o o 1 2 o + o 
KCrGa crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted hexagonal planar geometry to three equivalent Cr(1) and three equivalent Ga(1) atoms. All K(1)-Cr(1) bond lengths are 3.07 Å. All K(1)-Ga(1) bond lengths are 3.02 Å. Cr(1) is bonded to three equivalent K(1) and one Ga(1) atom to form CrK3Ga tetrahedra that share corners with three equivalent Ga(1)K3Cr tetrahedra, corners with six equivalent Cr(1)K3Ga tetrahedra, and edges with three equivalent Ga(1)K3Cr tetrahedra. The Cr(1)-Ga(1) bond length is 2.52 Å. Ga(1) is bonded to three equivalent K(1) and one Cr(1) atom to form GaK3Cr tetrahedra that share corners with three equivalent Cr(1)K3Ga tetrahedra, corners with six equivalent Ga(1)K3Cr tetrahedra, and edges with three equivalent Cr(1)K3Ga tetrahedra.