data_KZnGa4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZnGa4
_chemical_formula_sum   'K1 Zn1 Ga4'
_cell_volume   152.32
_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  K4  1  0.0  0.0  0.0  1.0
  Zn  Zn5  1  0.12  0.12  0.12  1.0
  Ga  Ga0  1  0.18  0.18  0.3  1.0
  Ga  Ga1  1  0.18  0.3  0.18  1.0
  Ga  Ga2  1  0.3  0.18  0.18  1.0
  Ga  Ga3  1  0.3  0.3  0.3  1.0

data_KZnGa4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   14.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KZnGa4
_chemical_formula_sum   'K3 Zn3 Ga12'
_cell_volume   456.97
_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
  Zn  Zn1  3  0.0  0.0  0.88  1.0
  Ga  Ga2  9  0.04  0.08  0.78  1.0
  Ga  Ga3  3  0.0  0.0  0.7  1.0

K Zn Ga Ga Ga Ga
K Zn Ga Ga Ga Ga 0 1 o o o 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
KZnGa4 crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to one Zn(1), three equivalent Ga(1), and three equivalent Ga(2) atoms. The K(1)-Zn(1) bond length is 1.75 Å. All K(1)-Ga(1) bond lengths are 3.49 Å. All K(1)-Ga(2) bond lengths are 3.50 Å. Zn(1) is bonded in a single-bond geometry to one K(1) and three equivalent Ga(1) atoms. All Zn(1)-Ga(1) bond lengths are 1.52 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(2) is bonded in a 6-coordinate geometry to three equivalent K(1) and three equivalent Ga(1) atoms. All Ga(2)-Ga(1) bond lengths are 1.19 Å. In the second Ga site, Ga(1) is bonded in a 5-coordinate geometry to one K(1), one Zn(1), one Ga(2), and two equivalent Ga(1) atoms. Both Ga(1)-Ga(1) bond lengths are 0.69 Å.