data_TiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.2
_cell_length_b   8.2
_cell_length_c   8.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd2
_chemical_formula_sum   'Ti8 Pd16'
_cell_volume   390.07
_cell_formula_units_Z   8
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
  Ti  Ti16  1  0.51  0.51  0.51  1.0
  Ti  Ti17  1  0.88  0.88  0.51  1.0
  Ti  Ti18  1  0.88  0.51  0.88  1.0
  Ti  Ti19  1  0.51  0.88  0.88  1.0
  Ti  Ti20  1  0.98  0.98  0.98  1.0
  Ti  Ti21  1  0.61  0.61  0.98  1.0
  Ti  Ti22  1  0.61  0.98  0.61  1.0
  Ti  Ti23  1  0.98  0.61  0.61  1.0
  Pd  Pd0  1  0.45  0.35  0.35  1.0
  Pd  Pd1  1  0.35  0.45  0.35  1.0
  Pd  Pd2  1  0.35  0.35  0.45  1.0
  Pd  Pd3  1  0.45  0.45  0.45  1.0
  Pd  Pd4  1  0.8  0.8  0.11  1.0
  Pd  Pd5  1  0.8  0.11  0.8  1.0
  Pd  Pd6  1  0.11  0.8  0.8  1.0
  Pd  Pd7  1  0.49  0.8  0.8  1.0
  Pd  Pd8  1  0.8  0.49  0.8  1.0
  Pd  Pd9  1  0.8  0.8  0.49  1.0
  Pd  Pd10  1  0.7  0.7  0.39  1.0
  Pd  Pd11  1  0.7  0.39  0.7  1.0
  Pd  Pd12  1  0.39  0.7  0.7  1.0
  Pd  Pd13  1  0.0  0.7  0.7  1.0
  Pd  Pd14  1  0.7  0.0  0.7  1.0
  Pd  Pd15  1  0.7  0.7  0.0  1.0

data_TiPd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.2
_cell_length_b   8.2
_cell_length_c   20.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiPd2
_chemical_formula_sum   'Ti24 Pd48'
_cell_volume   1170.2
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Ti  Ti0  9  0.09  0.54  0.93  1.0
  Ti  Ti1  9  0.21  0.42  0.91  1.0
  Ti  Ti2  3  0.0  0.0  0.02  1.0
  Ti  Ti3  3  0.0  0.0  0.49  1.0
  Pd  Pd4  9  0.03  0.07  0.62  1.0
  Pd  Pd5  9  0.1  0.2  0.2  1.0
  Pd  Pd6  9  0.1  0.9  0.1  1.0
  Pd  Pd7  9  0.2  0.1  0.4  1.0
  Pd  Pd8  9  0.2  0.1  0.3  1.0
  Pd  Pd9  3  0.0  0.0  0.55  1.0

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