data_Al2CuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   4.43
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuCl
_chemical_formula_sum   'Al2 Cu1 Cl1'
_cell_volume   70.38
_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  0.44  0.0  0.75  1.0
  Cu  Cu3  1  0.0  0.21  0.75  1.0
  Cl  Cl2  1  0.44  0.21  0.0  1.0

data_Al2CuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.43
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuCl
_chemical_formula_sum   'Al2 Cu1 Cl1'
_cell_volume   70.38
_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  0.44  0.0  0.75  1.0
  Cu  Cu2  1  -0.0  0.21  0.75  1.0
  Cl  Cl3  1  0.44  0.21  -0.0  1.0

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