data_Al2CuGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   133.48
_cell_angle_beta   133.48
_cell_angle_gamma   67.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuGe
_chemical_formula_sum   'Al2 Cu1 Ge1'
_cell_volume   62.34
_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
  Al  Al1  1  0.95  0.0  0.05  1.0
  Cu  Cu2  1  0.0  0.0  0.1  1.0
  Ge  Ge3  1  0.0  0.95  0.05  1.0

data_Al2CuGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   4.94
_cell_angle_alpha   113.26
_cell_angle_beta   113.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuGe
_chemical_formula_sum   'Al2 Cu1 Ge1'
_cell_volume   62.34
_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
  Al  Al1  1  0.05  0.1  0.1  1.0
  Cu  Cu2  1  0.1  0.1  0.1  1.0
  Ge  Ge3  1  0.1  0.05  0.1  1.0

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