data_AlCu2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   132.75
_cell_angle_beta   131.16
_cell_angle_gamma   70.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu2Pd
_chemical_formula_sum   'Al1 Cu2 Pd1'
_cell_volume   53.27
_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  0.67  1.0
  Cu  Cu1  1  0.0  0.91  0.76  1.0
  Cu  Cu2  1  0.0  0.0  0.88  1.0
  Pd  Pd3  1  0.0  0.91  0.01  1.0

data_AlCu2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.82
_cell_length_c   4.62
_cell_angle_alpha   114.42
_cell_angle_beta   113.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu2Pd
_chemical_formula_sum   'Al1 Cu2 Pd1'
_cell_volume   53.27
_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  0.33  0.33  1.0
  Cu  Cu1  1  0.12  0.12  0.12  1.0
  Cu  Cu2  1  0.24  0.14  0.14  1.0
  Pd  Pd3  1  0.99  0.9  0.9  1.0

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