data_Zn4GaGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn4GaGe
_chemical_formula_sum   'Zn4 Ga1 Ge1'
_cell_volume   102.81
_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
  Zn  Zn2  1  0.65  0.79  0.65  1.0
  Zn  Zn3  1  0.79  0.65  0.65  1.0
  Zn  Zn4  1  0.79  0.79  0.79  1.0
  Zn  Zn5  1  0.65  0.65  0.79  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.58  0.58  0.58  1.0

data_Zn4GaGe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   12.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zn4GaGe
_chemical_formula_sum   'Zn12 Ga3 Ge3'
_cell_volume   308.42
_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
  Zn  Zn0  9  0.05  0.09  0.31  1.0
  Zn  Zn1  3  0.0  0.0  0.21  1.0
  Ga  Ga2  3  0.0  0.0  0.0  1.0
  Ge  Ge3  3  0.0  0.0  0.42  1.0

Zn Zn Zn Zn Ga Ge
Zn Zn Zn Zn Ga Ge 0 3 o o o 0 1 o o o 0 2 o o o 0 4 + + o 0 4 + o + 0 4 o + + 0 5 o o o 1 3 o o o 1 2 o o o 1 4 + + o 1 4 o + + 1 4 + o + 1 5 o o o 2 3 o o o 2 4 + + + 2 4 + + o 2 4 o + + 2 4 + o + 3 4 + + o 3 4 + o + 3 4 o + + 3 5 o o o 4 5 - - o 4 5 - o - 4 5 o - - 
Zn4GaGe crystallizes in the trigonal R3m space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 2-coordinate geometry to one Zn(2), two equivalent Zn(1), two equivalent Ga(1), and one Ge(1) atom. The Zn(1)-Zn(2) bond length is 1.28 Å. Both Zn(1)-Zn(1) bond lengths are 0.74 Å. Both Zn(1)-Ga(1) bond lengths are 2.87 Å. The Zn(1)-Ge(1) bond length is 1.57 Å. In the second Zn site, Zn(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Zn(1) and one Ga(1) atom. The Zn(2)-Ga(1) bond length is 2.73 Å. Ga(1) is bonded in a 7-coordinate geometry to one Zn(2) and six equivalent Zn(1) atoms. Ge(1) is bonded in a 3-coordinate geometry to three equivalent Zn(1) atoms.