data_Ca3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.03
_cell_length_b   11.03
_cell_length_c   4.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   136.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Pd
_chemical_formula_sum   'Ca9 Pd3'
_cell_volume   385.83
_cell_formula_units_Z   3
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  0.02  0.82  0.0  1.0
  Ca  Ca1  1  0.02  0.18  0.0  1.0
  Ca  Ca2  1  0.38  0.0  0.32  1.0
  Ca  Ca3  1  0.72  0.0  0.32  1.0
  Ca  Ca4  1  0.08  0.82  0.0  1.0
  Ca  Ca5  1  0.08  0.18  0.0  1.0
  Ca  Ca6  1  0.0  0.0  0.0  1.0
  Ca  Ca7  1  0.05  0.29  0.32  1.0
  Ca  Ca8  1  0.05  0.71  0.32  1.0
  Pd  Pd9  1  0.05  0.0  0.0  1.0
  Pd  Pd10  1  0.05  0.78  0.32  1.0
  Pd  Pd11  1  0.05  0.22  0.32  1.0

data_Ca3Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   8.1
_cell_length_c   11.03
_cell_angle_alpha   111.52
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Pd
_chemical_formula_sum   'Ca9 Pd3'
_cell_volume   385.83
_cell_formula_units_Z   3
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  0.82  0.84  1.0
  Ca  Ca1  1  -0.0  0.82  0.9  1.0
  Ca  Ca2  1  -0.0  0.18  0.19  1.0
  Ca  Ca3  1  -0.0  0.18  0.25  1.0
  Ca  Ca4  1  0.0  0.0  0.0  1.0
  Ca  Ca5  1  0.32  0.0  0.38  1.0
  Ca  Ca6  1  0.32  0.0  0.72  1.0
  Ca  Ca7  1  0.32  0.29  0.34  1.0
  Ca  Ca8  1  0.32  0.71  0.76  1.0
  Pd  Pd9  1  -0.0  0.0  0.05  1.0
  Pd  Pd10  1  0.32  0.22  0.27  1.0
  Pd  Pd11  1  0.32  0.78  0.82  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Pd Pd Pd
Ca Ca Ca Ca Ca Ca Ca Ca Ca Pd Pd Pd 0 4 o o o 1 5 o o o 1 3 - o o 2 4 o - o 2 10 o - o 2 8 o - o 3 11 + o o 3 7 + o o 6 9 o o o 7 11 o o o 8 10 o o o 