data_SiPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   4.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPd3
_chemical_formula_sum   'Si2 Pd6'
_cell_volume   116.9
_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
  Si  Si6  1  0.78  0.45  0.08  1.0
  Si  Si7  1  0.78  0.55  0.24  1.0
  Pd  Pd0  1  0.78  0.17  0.08  1.0
  Pd  Pd1  1  0.78  0.83  0.24  1.0
  Pd  Pd2  1  0.13  0.82  0.08  1.0
  Pd  Pd3  1  0.42  0.18  0.24  1.0
  Pd  Pd4  1  0.13  0.18  0.24  1.0
  Pd  Pd5  1  0.42  0.82  0.08  1.0

data_SiPd3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.32
_cell_length_b   5.56
_cell_length_c   5.61
_cell_angle_alpha   119.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SiPd3
_chemical_formula_sum   'Si2 Pd6'
_cell_volume   116.9
_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
  Si  Si0  2  0.08  0.45  0.95  1.0
  Pd  Pd1  2  0.08  0.17  0.67  1.0
  Pd  Pd2  2  0.08  0.82  0.68  1.0
  Pd  Pd3  2  0.08  0.82  0.96  1.0

Si Si Pd Pd Pd Pd Pd Pd
Si Si Pd Pd Pd Pd Pd Pd 0 1 o o o 0 2 o o o 0 4 + o o 0 5 o o o 1 3 o o o 1 4 + o o 1 5 o o o 2 7 o - o 2 3 o - o 2 6 + o o 3 7 o o o 3 6 + + o 4 6 o + o 4 5 o + o 4 7 o o o 5 6 o o o 5 7 o - o 