# generated using pymatgen
data_CaTh7(AlRu)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99852320
_cell_length_b   7.43256809
_cell_length_c   16.29965211
_cell_angle_alpha   89.37753968
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTh7(AlRu)8
_chemical_formula_sum   'Ca1 Th7 Al8 Ru8'
_cell_volume   484.38559820
_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  0.25000000  0.54080157  0.71794268  1.0
  Th  Th1  1  0.75000000  0.95667049  0.21942794  1.0
  Th  Th2  1  0.25000000  0.16943392  0.56282761  1.0
  Th  Th3  1  0.75000000  0.82436604  0.44003415  1.0
  Th  Th4  1  0.75000000  0.45523317  0.28072958  1.0
  Th  Th5  1  0.75000000  0.33219918  0.05994554  1.0
  Th  Th6  1  0.25000000  0.67829480  0.93611822  1.0
  Th  Th7  1  0.25000000  0.04292952  0.78041664  1.0
  Al  Al8  1  0.75000000  0.50032419  0.56644704  1.0
  Al  Al9  1  0.75000000  0.37597130  0.84479275  1.0
  Al  Al10  1  0.75000000  0.01205785  0.93820604  1.0
  Al  Al11  1  0.75000000  0.85699314  0.65041322  1.0
  Al  Al12  1  0.25000000  0.49362407  0.43884175  1.0
  Al  Al13  1  0.25000000  0.99893272  0.06135819  1.0
  Al  Al14  1  0.25000000  0.63607467  0.14933317  1.0
  Al  Al15  1  0.25000000  0.13330382  0.35129208  1.0
  Ru  Ru16  1  0.75000000  0.76051074  0.82655751  1.0
  Ru  Ru17  1  0.25000000  0.24308094  0.93594385  1.0
  Ru  Ru18  1  0.75000000  0.26316194  0.43607220  1.0
  Ru  Ru19  1  0.25000000  0.75523632  0.31600951  1.0
  Ru  Ru20  1  0.75000000  0.76775296  0.06555781  1.0
  Ru  Ru21  1  0.75000000  0.21416979  0.67964730  1.0
  Ru  Ru22  1  0.25000000  0.25440724  0.18187643  1.0
  Ru  Ru23  1  0.25000000  0.73447162  0.56020977  1.0