data_Ca3Pd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67
_cell_length_b   7.67
_cell_length_c   7.67
_cell_angle_alpha   71.95
_cell_angle_beta   71.95
_cell_angle_gamma   71.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Pd2
_chemical_formula_sum   'Ca9 Pd6'
_cell_volume   396.37
_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  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.43  1.0
  Ca  Ca2  1  0.0  0.0  0.48  1.0
  Ca  Ca3  1  0.76  0.07  0.03  1.0
  Ca  Ca4  1  0.29  0.89  0.03  1.0
  Ca  Ca5  1  0.95  0.04  0.03  1.0
  Ca  Ca6  1  0.24  0.93  0.88  1.0
  Ca  Ca7  1  0.71  0.11  0.88  1.0
  Ca  Ca8  1  0.05  0.96  0.88  1.0
  Pd  Pd9  1  0.38  0.83  0.58  1.0
  Pd  Pd10  1  0.96  0.95  0.58  1.0
  Pd  Pd11  1  0.66  0.23  0.58  1.0
  Pd  Pd12  1  0.62  0.17  0.33  1.0
  Pd  Pd13  1  0.04  0.05  0.33  1.0
  Pd  Pd14  1  0.34  0.77  0.33  1.0

data_Ca3Pd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.67
_cell_length_b   7.67
_cell_length_c   7.67
_cell_angle_alpha   71.95
_cell_angle_beta   71.95
_cell_angle_gamma   71.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Pd2
_chemical_formula_sum   'Ca9 Pd6'
_cell_volume   396.37
_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  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.52  1.0
  Ca  Ca2  1  0.0  0.0  0.57  1.0
  Ca  Ca3  1  0.04  0.95  0.12  1.0
  Ca  Ca4  1  0.07  0.76  0.12  1.0
  Ca  Ca5  1  0.11  0.71  0.97  1.0
  Ca  Ca6  1  0.89  0.29  0.12  1.0
  Ca  Ca7  1  0.93  0.24  0.97  1.0
  Ca  Ca8  1  0.96  0.05  0.97  1.0
  Pd  Pd9  1  0.05  0.04  0.42  1.0
  Pd  Pd10  1  0.17  0.62  0.42  1.0
  Pd  Pd11  1  0.23  0.66  0.67  1.0
  Pd  Pd12  1  0.77  0.34  0.42  1.0
  Pd  Pd13  1  0.83  0.38  0.67  1.0
  Pd  Pd14  1  0.95  0.96  0.67  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Pd Pd Pd Pd Pd Pd
Ca Ca Ca Ca Ca Ca Ca Ca Ca Pd Pd Pd Pd Pd Pd 0 5 - o o 0 8 o - - 1 2 o o o 1 11 - o o 1 13 o o o 1 14 o - o 2 10 - - o 2 11 - o o 2 14 o - o 3 7 o o - 3 5 o o o 3 12 o o o 4 6 o o - 4 14 o o o 6 8 o o o 6 9 o o o 7 11 o o o 9 14 o o o 10 11 o + o 11 12 o o o 13 14 o - o 