data_ZrGeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeCl2
_chemical_formula_sum   'Zr1 Ge1 Cl2'
_cell_volume   81.29
_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
  Zr  Zr3  1  0.72  0.72  0.72  1.0
  Ge  Ge2  1  0.44  0.44  0.44  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.16  0.16  0.16  1.0

data_ZrGeCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrGeCl2
_chemical_formula_sum   'Zr3 Ge3 Cl6'
_cell_volume   243.86
_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
  Zr  Zr0  3  0.0  0.0  0.28  1.0
  Ge  Ge1  3  0.0  0.0  0.56  1.0
  Cl  Cl2  3  0.0  0.0  0.84  1.0
  Cl  Cl3  3  0.0  0.0  1.0  1.0

Zr Ge Cl Cl
Zr Ge Cl Cl 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 2 o + + 0 2 + o + 0 2 + + o 0 2 + + + 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o o + 1 2 o + o 1 2 + o o 2 3 o o o 
ZrGeCl2 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 11-coordinate geometry to four equivalent Ge(1), three equivalent Cl(2), and four equivalent Cl(1) atoms. There are three shorter (2.88 Å) and one longer (3.35 Å) Zr(1)-Ge(1) bond length. All Zr(1)-Cl(2) bond lengths are 3.07 Å. There are three shorter (2.88 Å) and one longer (3.35 Å) Zr(1)-Cl(1) bond length. Ge(1) is bonded to four equivalent Zr(1) and three equivalent Cl(2) atoms to form a mixture of distorted edge and corner-sharing GeZr4Cl3 hexagonal pyramids. All Ge(1)-Cl(2) bond lengths are 2.88 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to four equivalent Zr(1) and one Cl(2) atom. The Cl(1)-Cl(2) bond length is 1.87 Å. In the second Cl site, Cl(2) is bonded in a 7-coordinate geometry to three equivalent Zr(1), three equivalent Ge(1), and one Cl(1) atom.