data_Al2CuGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   2.86
_cell_angle_alpha   101.65
_cell_angle_beta   101.65
_cell_angle_gamma   115.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuGe
_chemical_formula_sum   'Al2 Cu1 Ge1'
_cell_volume   64.48
_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  0.85  0.81  0.33  1.0
  Al  Al1  1  0.85  0.19  0.33  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.78  0.0  0.0  1.0

data_Al2CuGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   115.08
_cell_angle_beta   101.65
_cell_angle_gamma   101.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuGe
_chemical_formula_sum   'Al2 Cu1 Ge1'
_cell_volume   64.48
_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  0.33  0.85  0.81  1.0
  Al  Al1  1  0.33  0.85  0.19  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.0  0.78  0.0  1.0

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