data_Ca4Si3Pd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.88
_cell_length_b   10.88
_cell_length_c   7.88
_cell_angle_alpha   108.45
_cell_angle_beta   108.45
_cell_angle_gamma   30.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Si3Pd4
_chemical_formula_sum   'Ca8 Si6 Pd8'
_cell_volume   445.83
_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  0.23  0.1  0.43  1.0
  Ca  Ca1  1  0.19  0.9  0.01  1.0
  Ca  Ca2  1  0.48  0.1  0.29  1.0
  Ca  Ca3  1  0.72  0.72  0.74  1.0
  Ca  Ca4  1  0.41  0.72  0.42  1.0
  Ca  Ca5  1  0.01  0.28  0.02  1.0
  Ca  Ca6  1  0.94  0.9  0.15  1.0
  Ca  Ca7  1  0.7  0.28  0.7  1.0
  Si  Si8  1  0.27  0.76  0.24  1.0
  Si  Si9  1  0.86  0.34  0.86  1.0
  Si  Si10  1  0.98  0.24  0.96  1.0
  Si  Si11  1  0.15  0.24  0.2  1.0
  Si  Si12  1  0.44  0.76  0.48  1.0
  Si  Si13  1  0.56  0.66  0.58  1.0
  Pd  Pd14  1  0.45  0.78  0.9  1.0
  Pd  Pd15  1  0.68  0.78  0.26  1.0
  Pd  Pd16  1  0.74  0.22  0.18  1.0
  Pd  Pd17  1  0.97  0.22  0.54  1.0
  Pd  Pd18  1  0.84  0.22  0.37  1.0
  Pd  Pd19  1  0.55  0.78  0.09  1.0
  Pd  Pd20  1  0.58  0.78  0.07  1.0
  Pd  Pd21  1  0.87  0.22  0.35  1.0

data_Ca4Si3Pd4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.71
_cell_length_b   7.88
_cell_length_c   10.88
_cell_angle_alpha   108.45
_cell_angle_beta   105.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca4Si3Pd4
_chemical_formula_sum   'Ca8 Si6 Pd8'
_cell_volume   445.83
_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  0.1  0.07  0.36  1.0
  Ca  Ca1  2  0.1  0.21  0.12  1.0
  Ca  Ca2  2  0.28  0.48  0.78  1.0
  Ca  Ca3  2  0.28  0.8  0.08  1.0
  Si  Si4  2  0.24  0.74  0.01  1.0
  Si  Si5  2  0.24  0.98  0.18  1.0
  Si  Si6  2  0.34  0.64  0.99  1.0
  Pd  Pd7  2  0.22  0.32  0.99  1.0
  Pd  Pd8  2  0.22  0.96  0.75  1.0
  Pd  Pd9  2  0.22  0.13  0.89  1.0
  Pd  Pd10  2  0.22  0.15  0.85  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si Si Si Pd Pd Pd Pd Pd Pd Pd Pd