data_KBaSrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaSrGa
_chemical_formula_sum   'K1 Ba1 Sr1 Ga1'
_cell_volume   165.48
_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
  Ba  Ba0  1  0.54  0.54  0.54  1.0
  Sr  Sr3  1  0.36  0.36  0.36  1.0
  Ga  Ga1  1  0.18  0.18  0.18  1.0

data_KBaSrGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   15.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBaSrGa
_chemical_formula_sum   'K3 Ba3 Sr3 Ga3'
_cell_volume   496.43
_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
  Ba  Ba1  3  0.0  0.0  0.46  1.0
  Sr  Sr2  3  0.0  0.0  0.64  1.0
  Ga  Ga3  3  0.0  0.0  0.82  1.0

K Ba Sr Ga
K Ba Sr Ga 0 3 o o o 1 2 o o o 2 3 o o o 
KBaSrGa crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to one Ga(1) atom. The K(1)-Ga(1) bond length is 2.70 Å. Ba(1) is bonded to one Sr(1) and three equivalent Ga(1) atoms to form distorted BaSrGa3 trigonal pyramids that share  a cornercorner with one Ga(1)KBa3Sr trigonal bipyramid and corners with six equivalent Ba(1)SrGa3 trigonal pyramids. The Ba(1)-Sr(1) bond length is 2.70 Å. All Ba(1)-Ga(1) bond lengths are 3.58 Å. Sr(1) is bonded in a 1-coordinate geometry to one Ba(1) and one Ga(1) atom. The Sr(1)-Ga(1) bond length is 2.70 Å. Ga(1) is bonded to one K(1), three equivalent Ba(1), and one Sr(1) atom to form distorted GaKBa3Sr trigonal bipyramids that share corners with six equivalent Ga(1)KBa3Sr trigonal bipyramids and  a cornercorner with one Ba(1)SrGa3 trigonal pyramid.