data_Ce5Al2Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38
_cell_length_b   8.38
_cell_length_c   8.38
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce5Al2Ru3
_chemical_formula_sum   'Ce10 Al4 Ru6'
_cell_volume   453.31
_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
  Ce  Ce0  1  0.82  0.82  0.82  1.0
  Ce  Ce1  1  0.84  0.42  0.55  1.0
  Ce  Ce2  1  0.55  0.84  0.42  1.0
  Ce  Ce3  1  0.42  0.55  0.84  1.0
  Ce  Ce4  1  0.98  0.02  0.86  1.0
  Ce  Ce5  1  0.86  0.98  0.02  1.0
  Ce  Ce6  1  0.02  0.86  0.98  1.0
  Ce  Ce7  1  0.29  0.84  0.58  1.0
  Ce  Ce8  1  0.58  0.29  0.84  1.0
  Ce  Ce9  1  0.84  0.58  0.29  1.0
  Al  Al10  1  0.95  0.95  0.95  1.0
  Al  Al11  1  0.95  0.05  0.89  1.0
  Al  Al12  1  0.89  0.95  0.05  1.0
  Al  Al13  1  0.05  0.89  0.95  1.0
  Ru  Ru14  1  0.0  0.26  0.2  1.0
  Ru  Ru15  1  0.2  0.0  0.26  1.0
  Ru  Ru16  1  0.26  0.2  0.0  1.0
  Ru  Ru17  1  0.64  0.0  0.42  1.0
  Ru  Ru18  1  0.42  0.64  0.0  1.0
  Ru  Ru19  1  0.0  0.42  0.64  1.0

data_Ce5Al2Ru3
_symmetry_space_group_name_H-M   R3
_cell_length_a   13.69
_cell_length_b   13.69
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ce5Al2Ru3
_chemical_formula_sum   'Ce30 Al12 Ru18'
_cell_volume   1359.92
_cell_formula_units_Z   6
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  0.01  0.73  0.57  1.0
  Ce  Ce1  9  0.03  0.1  0.95  1.0
  Ce  Ce2  9  0.15  0.43  0.27  1.0
  Ce  Ce3  3  0.0  0.0  0.82  1.0
  Al  Al4  9  0.09  0.01  0.96  1.0
  Al  Al5  3  0.0  0.0  0.95  1.0
  Ru  Ru6  9  0.05  0.89  0.15  1.0
  Ru  Ru7  9  0.07  0.35  0.35  1.0

Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Al Al Al Al Ru Ru Ru Ru Ru Ru
Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Al Al Al Al Ru Ru Ru Ru Ru Ru 0 10 o o o 1 19 + o o 1 9 o o o 2 17 o + o 2 7 o o o 3 18 o o + 3 8 o o o 4 11 o o o 4 10 o - o 4 16 + o + 5 12 o o o 5 10 o o - 5 14 + + o 6 13 o o o 6 10 - o o 6 15 o + + 7 9 - o o 7 15 o + o 7 17 o + o 7 8 o + o 8 16 o o + 8 18 o o + 8 9 o o + 9 14 + o o 9 19 + o o 10 11 o + o 10 12 o o + 10 13 + o o 11 16 + o + 12 14 + + o 13 15 o + + 