data_KGa2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGa2Bi
_chemical_formula_sum   'K1 Ga2 Bi1'
_cell_volume   115.54
_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  K3  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.8  0.8  0.8  1.0
  Ga  Ga2  1  0.87  0.87  0.87  1.0
  Bi  Bi0  1  0.93  0.93  0.93  1.0

data_KGa2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   13.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KGa2Bi
_chemical_formula_sum   'K3 Ga6 Bi3'
_cell_volume   346.63
_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  0.13  1.0
  Ga  Ga2  3  0.0  0.0  0.2  1.0
  Bi  Bi3  3  0.0  0.0  0.07  1.0

K Ga Ga Bi
KGa2Bi crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to three equivalent Ga(1) and one Bi(1) atom. All K(1)-Ga(1) bond lengths are 3.62 Å. The K(1)-Bi(1) bond length is 0.90 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to three equivalent K(1) and one Ga(2) atom to form distorted corner-sharing GaK3Ga tetrahedra. The Ga(1)-Ga(2) bond length is 0.90 Å. In the second Ga site, Ga(2) is bonded in a linear geometry to one Ga(1) and one Bi(1) atom. The Ga(2)-Bi(1) bond length is 0.90 Å. Bi(1) is bonded in a linear geometry to one K(1) and one Ga(2) atom.