data_AlGeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   128.01
_cell_angle_beta   128.01
_cell_angle_gamma   76.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGeCl2
_chemical_formula_sum   'Al1 Ge1 Cl2'
_cell_volume   86.27
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.0  0.0  0.1  1.0
  Cl  Cl1  1  0.29  0.0  0.05  1.0
  Cl  Cl2  1  0.0  0.29  0.05  1.0

data_AlGeCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   128.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlGeCl2
_chemical_formula_sum   'Al2 Ge2 Cl4'
_cell_volume   172.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Ge  Ge1  2  0.4  0.5  0.9  1.0
  Cl  Cl2  4  0.09  0.15  0.24  1.0

Al Ge Cl Cl
Al Ge Cl Cl 0 1 o o o 0 2 o o o 0 3 o o o 