data_AlCuGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuGe2
_chemical_formula_sum   'Al1 Cu1 Ge2'
_cell_volume   65.98
_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  0.34  1.0
  Cu  Cu1  1  0.61  0.0  0.39  1.0
  Ge  Ge2  1  0.0  0.0  0.26  1.0
  Ge  Ge3  1  0.61  0.0  0.66  1.0

data_AlCuGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuGe2
_chemical_formula_sum   'Al1 Cu1 Ge2'
_cell_volume   65.98
_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  0.34  1.0
  Cu  Cu1  1  0.61  0.0  0.39  1.0
  Ge  Ge2  1  0.0  0.0  0.26  1.0
  Ge  Ge3  1  0.61  0.0  0.66  1.0

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