data_CaCu2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.78
_cell_angle_alpha   109.35
_cell_angle_beta   109.35
_cell_angle_gamma   47.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Pd
_chemical_formula_sum   'Ca1 Cu2 Pd1'
_cell_volume   73.55
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.07  0.0  0.62  1.0
  Cu  Cu2  1  0.82  0.0  0.83  1.0
  Pd  Pd3  1  0.45  0.0  0.23  1.0

data_CaCu2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   4.72
_cell_length_c   4.78
_cell_angle_alpha   109.35
_cell_angle_beta   90.0
_cell_angle_gamma   113.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Pd
_chemical_formula_sum   'Ca1 Cu2 Pd1'
_cell_volume   73.55
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.18  0.17  1.0
  Cu  Cu2  1  0.0  0.93  0.38  1.0
  Pd  Pd3  1  0.0  0.55  0.77  1.0

Ca Cu Cu Pd
Ca Cu Cu Pd 0 2 - o - 0 1 o o - 0 3 o o o 1 2 - o o 