data_CaPPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   3.17
_cell_angle_alpha   106.56
_cell_angle_beta   106.56
_cell_angle_gamma   114.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPPd2
_chemical_formula_sum   'Ca1 P1 Pd2'
_cell_volume   71.06
_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  0.9  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.61  0.28  0.34  1.0
  Pd  Pd3  1  0.61  0.72  0.34  1.0

data_CaPPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.93
_cell_length_c   5.4
_cell_angle_alpha   116.8
_cell_angle_beta   106.56
_cell_angle_gamma   91.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPPd2
_chemical_formula_sum   'Ca1 P1 Pd2'
_cell_volume   71.06
_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  0.9  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.07  0.72  0.34  1.0
  Pd  Pd3  1  0.62  0.28  0.89  1.0

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