# generated using pymatgen
data_NdTh3(Al3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61102417
_cell_length_b   7.61791861
_cell_length_c   9.48890668
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.44006941
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTh3(Al3Ir)6
_chemical_formula_sum   'Nd1 Th3 Al18 Ir6'
_cell_volume   479.12527237
_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  0.32902626  0.00633659  0.75000000  1.0
  Th  Th1  1  0.99457921  0.67141676  0.25000000  1.0
  Th  Th2  1  0.00437570  0.32903798  0.75000000  1.0
  Th  Th3  1  0.67087095  0.99399549  0.25000000  1.0
  Al  Al4  1  0.13548843  0.13402177  0.25000000  1.0
  Al  Al5  1  0.86768661  0.86787734  0.75000000  1.0
  Al  Al6  1  0.00634904  0.33583287  0.07392817  1.0
  Al  Al7  1  0.99750163  0.66760258  0.92507038  1.0
  Al  Al8  1  0.99750163  0.66760258  0.57492962  1.0
  Al  Al9  1  0.33563928  0.00543197  0.42959388  1.0
  Al  Al10  1  0.00634904  0.33583287  0.42607183  1.0
  Al  Al11  1  0.66127755  0.99432135  0.57474218  1.0
  Al  Al12  1  0.66127755  0.99432135  0.92525782  1.0
  Al  Al13  1  0.33563928  0.00543197  0.07040612  1.0
  Al  Al14  1  0.33643485  0.33439892  0.54808529  1.0
  Al  Al15  1  0.66294973  0.66279921  0.45572026  1.0
  Al  Al16  1  0.66294973  0.66279921  0.04427974  1.0
  Al  Al17  1  0.33643485  0.33439892  0.95191471  1.0
  Al  Al18  1  0.34193154  0.54436026  0.25000000  1.0
  Al  Al19  1  0.65818005  0.45283030  0.75000000  1.0
  Al  Al20  1  0.54471812  0.34016178  0.25000000  1.0
  Al  Al21  1  0.45347649  0.65968314  0.75000000  1.0
  Ir  Ir22  1  0.67454643  0.32891054  0.00116091  1.0
  Ir  Ir23  1  0.32731092  0.67116397  0.00140902  1.0
  Ir  Ir24  1  0.32731092  0.67116397  0.49859098  1.0
  Ir  Ir25  1  0.67454643  0.32891054  0.49883909  1.0
  Ir  Ir26  1  0.99782438  0.99967738  0.00168425  1.0
  Ir  Ir27  1  0.99782438  0.99967738  0.49831575  1.0