data_Al2CuPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.31
_cell_angle_alpha   106.7
_cell_angle_beta   106.7
_cell_angle_gamma   36.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuPd
_chemical_formula_sum   'Al2 Cu1 Pd1'
_cell_volume   56.64
_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  0.83  0.0  0.91  1.0
  Al  Al1  1  0.5  0.0  0.24  1.0
  Cu  Cu2  1  0.96  0.0  0.84  1.0
  Pd  Pd3  1  0.25  0.0  0.29  1.0

data_Al2CuPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.31
_cell_length_c   4.8
_cell_angle_alpha   106.7
_cell_angle_beta   108.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuPd
_chemical_formula_sum   'Al2 Cu1 Pd1'
_cell_volume   56.64
_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  0.24  0.5  1.0
  Al  Al1  1  0.0  0.91  0.83  1.0
  Cu  Cu2  1  0.0  0.84  0.96  1.0
  Pd  Pd3  1  0.0  0.29  0.25  1.0

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