data_CaPPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   135.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPPd2
_chemical_formula_sum   'Ca2 P2 Pd4'
_cell_volume   143.29
_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
  Ca  Ca0  1  0.03  0.46  0.76  1.0
  Ca  Ca1  1  0.03  0.54  0.27  1.0
  P  P2  1  0.03  0.29  0.76  1.0
  P  P3  1  0.03  0.71  0.27  1.0
  Pd  Pd4  1  0.03  0.56  0.14  1.0
  Pd  Pd5  1  0.03  0.44  0.65  1.0
  Pd  Pd6  1  0.03  0.56  0.38  1.0
  Pd  Pd7  1  0.03  0.44  0.89  1.0

data_CaPPd2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.07
_cell_length_b   5.41
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.07
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaPPd2
_chemical_formula_sum   'Ca2 P2 Pd4'
_cell_volume   143.29
_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
  Ca  Ca0  2  0.46  0.46  0.26  1.0
  P  P1  2  0.29  0.29  0.26  1.0
  Pd  Pd2  2  0.44  0.44  0.12  1.0
  Pd  Pd3  2  0.44  0.44  0.36  1.0

Ca Ca P P Pd Pd Pd Pd