data_CaCu2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   5.32
_cell_angle_alpha   111.5
_cell_angle_beta   111.5
_cell_angle_gamma   54.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Pd
_chemical_formula_sum   'Ca1 Cu2 Pd1'
_cell_volume   74.68
_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  0.3  0.0  0.65  1.0
  Cu  Cu1  1  0.05  0.0  0.74  1.0
  Cu  Cu2  1  0.21  0.0  0.08  1.0
  Pd  Pd3  1  0.7  0.0  0.8  1.0

data_CaCu2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.34
_cell_length_c   5.32
_cell_angle_alpha   111.5
_cell_angle_beta   90.0
_cell_angle_gamma   117.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Pd
_chemical_formula_sum   'Ca1 Cu2 Pd1'
_cell_volume   74.68
_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  0.7  0.35  1.0
  Cu  Cu1  1  0.0  0.79  0.92  1.0
  Cu  Cu2  1  0.0  0.95  0.26  1.0
  Pd  Pd3  1  0.0  0.3  0.2  1.0

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