# generated using pymatgen
data_Nd3Th(Al3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58052401
_cell_length_b   7.58584398
_cell_length_c   9.54329998
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.49834869
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Th(Al3Ir)6
_chemical_formula_sum   'Nd3 Th1 Al18 Ir6'
_cell_volume   477.64536339
_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
  Nd  Nd0  1  0.00422615  0.32926253  0.75000000  1.0
  Nd  Nd1  1  0.67061680  0.99448590  0.25000000  1.0
  Nd  Nd2  1  0.32982327  0.00498111  0.75000000  1.0
  Th  Th3  1  0.99552083  0.67070909  0.25000000  1.0
  Al  Al4  1  0.13390731  0.13394947  0.25000000  1.0
  Al  Al5  1  0.86831613  0.86961028  0.75000000  1.0
  Al  Al6  1  0.00296949  0.33218648  0.07142988  1.0
  Al  Al7  1  0.99702989  0.66492523  0.92428869  1.0
  Al  Al8  1  0.99702989  0.66492523  0.57571131  1.0
  Al  Al9  1  0.33810514  0.00567061  0.42870442  1.0
  Al  Al10  1  0.00296949  0.33218648  0.42857012  1.0
  Al  Al11  1  0.66509861  0.99769446  0.57229933  1.0
  Al  Al12  1  0.66509861  0.99769446  0.92770067  1.0
  Al  Al13  1  0.33810514  0.00567061  0.07129558  1.0
  Al  Al14  1  0.33427568  0.33427974  0.54712468  1.0
  Al  Al15  1  0.66295415  0.66497353  0.45628496  1.0
  Al  Al16  1  0.66295415  0.66497353  0.04371504  1.0
  Al  Al17  1  0.33427568  0.33427974  0.95287532  1.0
  Al  Al18  1  0.34060915  0.54458030  0.25000000  1.0
  Al  Al19  1  0.65934796  0.45370205  0.75000000  1.0
  Al  Al20  1  0.54350774  0.33907408  0.25000000  1.0
  Al  Al21  1  0.45349375  0.66103162  0.75000000  1.0
  Ir  Ir22  1  0.67288755  0.33047956  0.00119837  1.0
  Ir  Ir23  1  0.32713699  0.67114273  0.00129640  1.0
  Ir  Ir24  1  0.32713699  0.67114273  0.49870360  1.0
  Ir  Ir25  1  0.67288755  0.33047956  0.49880163  1.0
  Ir  Ir26  1  0.99985796  0.99795543  0.00156662  1.0
  Ir  Ir27  1  0.99985796  0.99795543  0.49843338  1.0