data_ZrGeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   154.84
_cell_angle_beta   137.26
_cell_angle_gamma   50.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeCl2
_chemical_formula_sum   'Zr1 Ge1 Cl2'
_cell_volume   103.33
_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  0.0  0.0  0.44  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.55  0.0  0.35  1.0
  Cl  Cl1  1  0.0  0.59  0.09  1.0

data_ZrGeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.18
_cell_length_c   7.11
_cell_angle_alpha   111.37
_cell_angle_beta   102.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeCl2
_chemical_formula_sum   'Zr1 Ge1 Cl2'
_cell_volume   103.33
_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  Zr0  1  0.56  0.56  0.56  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.2  0.65  0.2  1.0
  Cl  Cl3  1  0.91  0.5  0.5  1.0

Zr Ge Cl Cl
Zr Ge Cl Cl 0 3 o - o 0 1 o o o 0 2 - o o 1 2 - o - 1 2 o o o 1 1 o + + 1 3 o - o 2 2 o + + 2 3 + - o 2 3 + o + 