data_KLaGaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaGaAu
_chemical_formula_sum   'K1 La1 Ga1 Au1'
_cell_volume   98.86
_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
  La  La3  1  0.83  0.83  0.83  1.0
  Ga  Ga1  1  0.67  0.67  0.67  1.0
  Au  Au0  1  0.5  0.5  0.5  1.0

data_KLaGaAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLaGaAu
_chemical_formula_sum   'K3 La3 Ga3 Au3'
_cell_volume   296.58
_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
  La  La1  3  0.0  0.0  0.17  1.0
  Ga  Ga2  3  0.0  0.0  0.33  1.0
  Au  Au3  3  0.0  0.0  0.5  1.0

K La Ga Au
K La Ga Au 0 1 - - - 1 2 o o o 2 3 o o o 
KLaAuGa crystallizes in the trigonal R3m space group. K(1) is bonded in a 4-coordinate geometry to one La(1) and three equivalent Ga(1) atoms. The K(1)-La(1) bond length is 2.10 Å. All K(1)-Ga(1) bond lengths are 3.00 Å. La(1) is bonded to one K(1), three equivalent Au(1), and one Ga(1) atom to form distorted LaKGaAu3 trigonal bipyramids that share corners with six equivalent La(1)KGaAu3 trigonal bipyramids and edges with three equivalent Ga(1)K3LaAu trigonal bipyramids. All La(1)-Au(1) bond lengths are 3.00 Å. The La(1)-Ga(1) bond length is 2.10 Å. Au(1) is bonded in a 4-coordinate geometry to three equivalent La(1) and one Ga(1) atom. The Au(1)-Ga(1) bond length is 2.10 Å. Ga(1) is bonded to three equivalent K(1), one La(1), and one Au(1) atom to form distorted GaK3LaAu trigonal bipyramids that share corners with six equivalent Ga(1)K3LaAu trigonal bipyramids and edges with three equivalent La(1)KGaAu3 trigonal bipyramids.