data_Cu2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.5
_cell_angle_alpha   104.76
_cell_angle_beta   104.76
_cell_angle_gamma   28.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2Pd
_chemical_formula_sum   'Cu4 Pd2'
_cell_volume   78.45
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.9  0.0  0.13  1.0
  Cu  Cu1  1  0.2  0.0  0.84  1.0
  Cu  Cu2  1  0.06  0.0  0.47  1.0
  Cu  Cu3  1  0.37  0.0  0.17  1.0
  Pd  Pd4  1  0.18  0.0  0.07  1.0
  Pd  Pd5  1  0.09  0.0  0.24  1.0

data_Cu2Pd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.76
_cell_length_b   5.5
_cell_length_c   5.53
_cell_angle_alpha   104.76
_cell_angle_beta   104.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cu2Pd
_chemical_formula_sum   'Cu4 Pd2'
_cell_volume   78.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Cu  Cu0  2  0.0  0.02  0.24  1.0
  Cu  Cu1  2  0.0  0.31  0.93  1.0
  Pd  Pd2  2  0.0  0.09  0.96  1.0

Cu Cu Cu Cu Pd Pd
Cu Cu Cu Cu Pd Pd 0 5 + o o 1 4 o o + 2 5 o o o 3 4 o o o 4 5 o o o 