data_K2CaGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaGa
_chemical_formula_sum   'K2 Ca1 Ga1'
_cell_volume   163.27
_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  0.51  0.51  0.51  1.0
  K  K3  1  0.17  0.17  0.17  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.34  0.34  0.34  1.0

data_K2CaGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   15.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K2CaGa
_chemical_formula_sum   'K6 Ca3 Ga3'
_cell_volume   489.82
_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  0.49  1.0
  K  K1  3  0.0  0.0  0.83  1.0
  Ca  Ca2  3  0.0  0.0  0.0  1.0
  Ga  Ga3  3  0.0  0.0  0.66  1.0

K K Ca Ga
K2CaGa crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a single-bond geometry to one Ga(1) atom. The K(1)-Ga(1) bond length is 2.54 Å. In the second K site, K(2) is bonded in a distorted linear geometry to one Ca(1) and one Ga(1) atom. The K(2)-Ca(1) bond length is 2.54 Å. The K(2)-Ga(1) bond length is 2.54 Å. Ca(1) is bonded to one K(2) and three equivalent Ga(1) atoms to form distorted CaKGa3 trigonal pyramids that share  a cornercorner with one Ga(1)K2Ca3 trigonal bipyramid and corners with six equivalent Ca(1)KGa3 trigonal pyramids. All Ca(1)-Ga(1) bond lengths are 3.54 Å. Ga(1) is bonded to one K(1), one K(2), and three equivalent Ca(1) atoms to form distorted GaK2Ca3 trigonal bipyramids that share corners with six equivalent Ga(1)K2Ca3 trigonal bipyramids and  a cornercorner with one Ca(1)KGa3 trigonal pyramid.