# generated using pymatgen
data_Er3Th(Al3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52058862
_cell_length_b   7.53298749
_cell_length_c   9.40868141
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.54118434
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3Th(Al3Ir)6
_chemical_formula_sum   'Er3 Th1 Al18 Ir6'
_cell_volume   463.73283985
_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
  Er  Er0  1  0.00343571  0.32814558  0.75000000  1.0
  Er  Er1  1  0.67184128  0.99458793  0.25000000  1.0
  Er  Er2  1  0.32846561  0.00485789  0.75000000  1.0
  Th  Th3  1  0.99519992  0.67095272  0.25000000  1.0
  Al  Al4  1  0.13228058  0.13466207  0.25000000  1.0
  Al  Al5  1  0.87068888  0.87334577  0.75000000  1.0
  Al  Al6  1  0.00158684  0.33056014  0.07061839  1.0
  Al  Al7  1  0.99917096  0.66455397  0.91870178  1.0
  Al  Al8  1  0.99917096  0.66455397  0.58129822  1.0
  Al  Al9  1  0.33995653  0.00570005  0.42949035  1.0
  Al  Al10  1  0.00158684  0.33056014  0.42938161  1.0
  Al  Al11  1  0.66484624  0.00010656  0.57492688  1.0
  Al  Al12  1  0.66484624  0.00010656  0.92507312  1.0
  Al  Al13  1  0.33995653  0.00570005  0.07050965  1.0
  Al  Al14  1  0.33252242  0.33258856  0.55470796  1.0
  Al  Al15  1  0.66265614  0.66613224  0.45646996  1.0
  Al  Al16  1  0.66265614  0.66613224  0.04353004  1.0
  Al  Al17  1  0.33252242  0.33258856  0.94529204  1.0
  Al  Al18  1  0.34454752  0.54749596  0.25000000  1.0
  Al  Al19  1  0.65837934  0.44972189  0.75000000  1.0
  Al  Al20  1  0.54316702  0.33571768  0.25000000  1.0
  Al  Al21  1  0.45001153  0.66156176  0.75000000  1.0
  Ir  Ir22  1  0.67320687  0.32887400  0.99977995  1.0
  Ir  Ir23  1  0.32659295  0.67184958  0.99991403  1.0
  Ir  Ir24  1  0.32659295  0.67184958  0.50008597  1.0
  Ir  Ir25  1  0.67320687  0.32887400  0.50022005  1.0
  Ir  Ir26  1  0.00045236  0.99910827  0.00001351  1.0
  Ir  Ir27  1  0.00045236  0.99910827  0.49998649  1.0