data_AlSi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   2.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSi2Ge
_chemical_formula_sum   'Al1 Si2 Ge1'
_cell_volume   64.91
_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
  Si  Si2  1  0.38  0.93  0.42  1.0
  Si  Si3  1  0.38  0.07  0.42  1.0
  Ge  Ge1  1  0.76  0.0  0.0  1.0

data_AlSi2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   112.57
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSi2Ge
_chemical_formula_sum   'Al1 Si2 Ge1'
_cell_volume   64.91
_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
  Si  Si1  1  0.42  0.38  0.07  1.0
  Si  Si2  1  0.42  0.38  0.93  1.0
  Ge  Ge3  1  0.0  0.76  0.0  1.0

Al Si Si Ge
Al Si Si Ge 0 3 - o o 1 2 o + o 