data_Ce4Sn25Pd12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.74
_cell_length_b   10.74
_cell_length_c   10.74
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce4Sn25Pd12
_chemical_formula_sum   'Ce4 Sn25 Pd12'
_cell_volume   952.61
_cell_formula_units_Z   1
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
  Ce  Ce0  1  0.1  0.1  0.9  1.0
  Ce  Ce1  1  0.9  0.1  0.1  1.0
  Ce  Ce2  1  0.1  0.9  0.1  1.0
  Ce  Ce3  1  0.1  0.1  0.1  1.0
  Sn  Sn4  1  0.0  0.0  0.0  1.0
  Sn  Sn5  1  0.71  0.0  0.62  1.0
  Sn  Sn6  1  0.49  0.2  0.58  1.0
  Sn  Sn7  1  0.51  0.2  0.58  1.0
  Sn  Sn8  1  0.69  0.0  0.62  1.0
  Sn  Sn9  1  0.0  0.62  0.71  1.0
  Sn  Sn10  1  0.2  0.58  0.49  1.0
  Sn  Sn11  1  0.2  0.58  0.51  1.0
  Sn  Sn12  1  0.0  0.62  0.69  1.0
  Sn  Sn13  1  0.62  0.71  0.0  1.0
  Sn  Sn14  1  0.58  0.49  0.2  1.0
  Sn  Sn15  1  0.58  0.51  0.2  1.0
  Sn  Sn16  1  0.62  0.69  0.0  1.0
  Sn  Sn17  1  0.67  0.2  0.91  1.0
  Sn  Sn18  1  0.53  0.0  0.29  1.0
  Sn  Sn19  1  0.67  0.2  0.09  1.0
  Sn  Sn20  1  0.53  0.0  0.11  1.0
  Sn  Sn21  1  0.2  0.91  0.67  1.0
  Sn  Sn22  1  0.0  0.29  0.53  1.0
  Sn  Sn23  1  0.2  0.09  0.67  1.0
  Sn  Sn24  1  0.0  0.11  0.53  1.0
  Sn  Sn25  1  0.91  0.67  0.2  1.0
  Sn  Sn26  1  0.29  0.53  0.0  1.0
  Sn  Sn27  1  0.09  0.67  0.2  1.0
  Sn  Sn28  1  0.11  0.53  0.0  1.0
  Pd  Pd29  1  0.44  0.0  0.07  1.0
  Pd  Pd30  1  0.76  0.2  0.13  1.0
  Pd  Pd31  1  0.24  0.2  0.13  1.0
  Pd  Pd32  1  0.96  0.0  0.07  1.0
  Pd  Pd33  1  0.0  0.07  0.44  1.0
  Pd  Pd34  1  0.2  0.13  0.76  1.0
  Pd  Pd35  1  0.2  0.13  0.24  1.0
  Pd  Pd36  1  0.0  0.07  0.96  1.0
  Pd  Pd37  1  0.07  0.44  0.0  1.0
  Pd  Pd38  1  0.13  0.76  0.2  1.0
  Pd  Pd39  1  0.13  0.24  0.2  1.0
  Pd  Pd40  1  0.07  0.96  0.0  1.0

data_Ce4Sn25Pd12
_symmetry_space_group_name_H-M   R3
_cell_length_a   17.53
_cell_length_b   17.53
_cell_length_c   10.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ce4Sn25Pd12
_chemical_formula_sum   'Ce12 Sn75 Pd36'
_cell_volume   2857.82
_cell_formula_units_Z   3
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  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  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'
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
  Ce  Ce0  9  0.07  0.13  0.03  1.0
  Ce  Ce1  3  0.0  0.0  0.1  1.0
  Sn  Sn2  9  0.01  0.56  0.65  1.0
  Sn  Sn3  9  0.02  0.27  0.27  1.0
  Sn  Sn4  9  0.07  0.85  0.42  1.0
  Sn  Sn5  9  0.08  0.68  0.59  1.0
  Sn  Sn6  9  0.08  0.85  0.43  1.0
  Sn  Sn7  9  0.12  0.35  0.88  1.0
  Sn  Sn8  9  0.18  0.44  0.44  1.0
  Sn  Sn9  9  0.19  0.44  0.44  1.0
  Sn  Sn10  3  0.0  0.0  0.0  1.0
  Pd  Pd11  9  0.01  0.95  0.19  1.0
  Pd  Pd12  9  0.06  0.01  0.01  1.0
  Pd  Pd13  9  0.07  0.57  0.7  1.0
  Pd  Pd14  9  0.16  0.4  0.84  1.0

Ce Ce Ce Ce Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd
Ce Ce Ce Ce Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 0 36 o o o 1 32 o o o 2 40 o o o 3 4 o o o 3 36 o o - 3 32 - o o 3 39 o o o 3 40 o - o 3 31 o o o 3 35 o o o 4 36 o o - 4 32 - o o 4 40 o - o 5 8 o o o 6 7 o o o 9 12 o o o 10 11 o o o 13 16 o o o 14 15 o o o 17 30 o o + 17 19 o o + 18 29 o o o 18 20 o o o 19 30 o o o 20 29 o o o 21 23 o + o 21 34 o + o 22 33 o o o 22 24 o o o 23 34 o o o 24 33 o o o 25 38 + o o 25 27 + o o 26 37 o o o 26 28 o o o 27 38 o o o 28 37 o o o 