# generated using pymatgen
data_CaTh(Al5Ru)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83905260
_cell_length_b   6.83904669
_cell_length_c   9.12554624
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   97.05794706
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTh(Al5Ru)4
_chemical_formula_sum   'Ca1 Th1 Al20 Ru4'
_cell_volume   423.59120685
_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
  Ca  Ca0  1  0.12580173  0.87418035  0.25000000  1.0
  Th  Th1  1  0.87603015  0.12398586  0.75000000  1.0
  Al  Al2  1  0.62088674  0.37911327  0.55206068  1.0
  Al  Al3  1  0.37657429  0.62341825  0.45314583  1.0
  Al  Al4  1  0.37657429  0.62341825  0.04685417  1.0
  Al  Al5  1  0.62088674  0.37911327  0.94793932  1.0
  Al  Al6  1  0.22911425  0.22586773  0.49741033  1.0
  Al  Al7  1  0.77413214  0.77087771  0.49740073  1.0
  Al  Al8  1  0.77413214  0.77087771  0.00259927  1.0
  Al  Al9  1  0.22911425  0.22586773  0.00258967  1.0
  Al  Al10  1  0.83790067  0.16210710  0.10345752  1.0
  Al  Al11  1  0.15879737  0.84120940  0.90098919  1.0
  Al  Al12  1  0.15879737  0.84120940  0.59901081  1.0
  Al  Al13  1  0.83790067  0.16210710  0.39654248  1.0
  Al  Al14  1  0.86328965  0.59621218  0.75000000  1.0
  Al  Al15  1  0.14123860  0.41214032  0.25000000  1.0
  Al  Al16  1  0.40381157  0.13670459  0.75000000  1.0
  Al  Al17  1  0.58785472  0.85875719  0.25000000  1.0
  Al  Al18  1  0.22166601  0.48267234  0.75000000  1.0
  Al  Al19  1  0.78138427  0.52044043  0.25000000  1.0
  Al  Al20  1  0.51732787  0.77832375  0.75000000  1.0
  Al  Al21  1  0.47955003  0.21862006  0.25000000  1.0
  Ru  Ru22  1  0.00000261  0.49638892  0.50155932  1.0
  Ru  Ru23  1  0.00000261  0.49638892  0.99844068  1.0
  Ru  Ru24  1  0.50361462  0.99999907  0.99844178  1.0
  Ru  Ru25  1  0.50361462  0.99999907  0.50155822  1.0