# generated using pymatgen
data_Th3Al12IrRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91544460
_cell_length_b   8.93128631
_cell_length_c   9.52447830
_cell_angle_alpha   90.06935311
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.94133912
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th3Al12IrRu3
_chemical_formula_sum   'Th6 Al24 Ir2 Ru6'
_cell_volume   657.18074861
_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
  Th  Th0  1  0.19566328  0.80705740  0.24880295  1.0
  Th  Th1  1  0.19443293  0.38886786  0.24848357  1.0
  Th  Th2  1  0.61139312  0.80705740  0.24880295  1.0
  Th  Th3  1  0.80433672  0.19294260  0.75119705  1.0
  Th  Th4  1  0.80556707  0.61113214  0.75151643  1.0
  Th  Th5  1  0.38860688  0.19294260  0.75119705  1.0
  Al  Al6  1  0.56436365  0.43666480  0.24917696  1.0
  Al  Al7  1  0.56413113  0.12826326  0.25063134  1.0
  Al  Al8  1  0.87230215  0.43666480  0.24917696  1.0
  Al  Al9  1  0.43563635  0.56333520  0.75082304  1.0
  Al  Al10  1  0.43586887  0.87173674  0.74936866  1.0
  Al  Al11  1  0.12769785  0.56333520  0.75082304  1.0
  Al  Al12  1  0.32570077  0.16178426  0.42179919  1.0
  Al  Al13  1  0.83608350  0.16178426  0.42179919  1.0
  Al  Al14  1  0.83746999  0.67493998  0.42238358  1.0
  Al  Al15  1  0.67429923  0.83821574  0.57820081  1.0
  Al  Al16  1  0.16391650  0.83821574  0.57820081  1.0
  Al  Al17  1  0.16253001  0.32506002  0.57761642  1.0
  Al  Al18  1  0.67334801  0.83623767  0.92203152  1.0
  Al  Al19  1  0.16288966  0.83623767  0.92203152  1.0
  Al  Al20  1  0.16287696  0.32575391  0.92195679  1.0
  Al  Al21  1  0.32665199  0.16376233  0.07796848  1.0
  Al  Al22  1  0.83711034  0.16376233  0.07796848  1.0
  Al  Al23  1  0.83712304  0.67424609  0.07804321  1.0
  Al  Al24  1  0.66567820  0.33135540  0.51187361  1.0
  Al  Al25  1  0.33432180  0.66864460  0.48812639  1.0
  Al  Al26  1  0.33345177  0.66690254  0.00986089  1.0
  Al  Al27  1  0.66654823  0.33309746  0.99013911  1.0
  Al  Al28  1  0.00067784  0.00135569  0.24993351  1.0
  Al  Al29  1  0.99932216  0.99864431  0.75006649  1.0
  Ir  Ir30  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir31  1  0.00000000  0.50000000  0.50000000  1.0
  Ru  Ru32  1  0.00000000  0.00000000  0.50000000  1.0
  Ru  Ru33  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru34  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru35  1  0.50000000  0.50000000  0.00000000  1.0
  Ru  Ru36  1  0.50000000  0.00000000  0.00000000  1.0
  Ru  Ru37  1  0.00000000  0.50000000  0.00000000  1.0