data_ScPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   13.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPd3
_chemical_formula_sum   'Sc6 Pd18'
_cell_volume   387.76
_cell_formula_units_Z   6
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
  Sc  Sc18  1  0.0  0.0  0.42  1.0
  Sc  Sc19  1  0.0  0.0  0.47  1.0
  Sc  Sc20  1  0.0  0.28  0.75  1.0
  Sc  Sc21  1  0.0  0.28  0.19  1.0
  Sc  Sc22  1  0.84  0.64  0.7  1.0
  Sc  Sc23  1  0.84  0.64  0.14  1.0
  Pd  Pd0  1  0.4  0.47  0.42  1.0
  Pd  Pd1  1  0.0  0.9  0.42  1.0
  Pd  Pd2  1  0.6  0.47  0.42  1.0
  Pd  Pd3  1  0.44  0.45  0.47  1.0
  Pd  Pd4  1  0.84  0.02  0.47  1.0
  Pd  Pd5  1  0.24  0.45  0.47  1.0
  Pd  Pd6  1  0.57  0.1  0.74  1.0
  Pd  Pd7  1  0.0  0.63  0.74  1.0
  Pd  Pd8  1  0.43  0.1  0.74  1.0
  Pd  Pd9  1  0.57  0.1  0.1  1.0
  Pd  Pd10  1  0.0  0.63  0.1  1.0
  Pd  Pd11  1  0.43  0.1  0.1  1.0
  Pd  Pd12  1  0.26  0.82  0.15  1.0
  Pd  Pd13  1  0.84  0.28  0.15  1.0
  Pd  Pd14  1  0.41  0.82  0.15  1.0
  Pd  Pd15  1  0.26  0.82  0.79  1.0
  Pd  Pd16  1  0.84  0.28  0.79  1.0
  Pd  Pd17  1  0.41  0.82  0.79  1.0

data_ScPd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   13.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPd3
_chemical_formula_sum   'Sc6 Pd18'
_cell_volume   387.76
_cell_formula_units_Z   6
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
  Sc  Sc0  1  0.0  0.0  0.42  1.0
  Sc  Sc1  1  0.0  0.0  0.47  1.0
  Sc  Sc2  1  0.0  0.28  0.19  1.0
  Sc  Sc3  1  0.0  0.28  0.75  1.0
  Sc  Sc4  1  0.84  0.64  0.14  1.0
  Sc  Sc5  1  0.84  0.64  0.7  1.0
  Pd  Pd6  1  0.0  0.63  0.1  1.0
  Pd  Pd7  1  0.0  0.63  0.74  1.0
  Pd  Pd8  1  0.0  0.9  0.42  1.0
  Pd  Pd9  1  0.24  0.45  0.47  1.0
  Pd  Pd10  1  0.26  0.82  0.15  1.0
  Pd  Pd11  1  0.26  0.82  0.79  1.0
  Pd  Pd12  1  0.4  0.47  0.42  1.0
  Pd  Pd13  1  0.41  0.82  0.15  1.0
  Pd  Pd14  1  0.41  0.82  0.79  1.0
  Pd  Pd15  1  0.43  0.1  0.1  1.0
  Pd  Pd16  1  0.43  0.1  0.74  1.0
  Pd  Pd17  1  0.44  0.45  0.47  1.0
  Pd  Pd18  1  0.57  0.1  0.1  1.0
  Pd  Pd19  1  0.57  0.1  0.74  1.0
  Pd  Pd20  1  0.6  0.47  0.42  1.0
  Pd  Pd21  1  0.84  0.02  0.47  1.0
  Pd  Pd22  1  0.84  0.28  0.15  1.0
  Pd  Pd23  1  0.84  0.28  0.79  1.0

Sc Sc Sc Sc Sc Sc Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd
Sc Sc Sc Sc Sc Sc Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 0 7 o - o 0 1 o o o 1 10 - o o 2 22 - o o 3 19 - o o 4 13 + o o 5 16 + o o 6 9 o o o 6 8 o o o 6 11 o o o 8 9 o o o 9 11 o o o 12 14 o o o 15 17 o o o 18 20 o o o 21 23 o o o 