# generated using pymatgen
data_BaNd6RuI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.00050730
_cell_length_b   10.00050628
_cell_length_c   10.00050519
_cell_angle_alpha   105.61298925
_cell_angle_beta   105.61299282
_cell_angle_gamma   105.61298860
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNd6RuI12
_chemical_formula_sum   'Ba1 Nd6 Ru1 I12'
_cell_volume   862.51353693
_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
  Ba  Ba0  1  0.50000000  0.50000000  0.50000000  1.0
  Nd  Nd1  1  0.90761167  0.70328966  0.98485921  1.0
  Nd  Nd2  1  0.98485921  0.90761167  0.70328966  1.0
  Nd  Nd3  1  0.70328966  0.98485921  0.90761167  1.0
  Nd  Nd4  1  0.09238833  0.29671034  0.01514079  1.0
  Nd  Nd5  1  0.01514079  0.09238833  0.29671034  1.0
  Nd  Nd6  1  0.29671034  0.01514079  0.09238833  1.0
  Ru  Ru7  1  0.00000000  0.00000000  0.00000000  1.0
  I  I8  1  0.63997059  0.87437012  0.55534888  1.0
  I  I9  1  0.55534888  0.63997059  0.87437012  1.0
  I  I10  1  0.87437012  0.55534888  0.63997059  1.0
  I  I11  1  0.36002941  0.12562988  0.44465112  1.0
  I  I12  1  0.44465112  0.36002941  0.12562988  1.0
  I  I13  1  0.12562988  0.44465112  0.36002941  1.0
  I  I14  1  0.67465388  0.07462309  0.22685660  1.0
  I  I15  1  0.22685660  0.67465388  0.07462309  1.0
  I  I16  1  0.07462309  0.22685660  0.67465388  1.0
  I  I17  1  0.32534612  0.92537691  0.77314340  1.0
  I  I18  1  0.77314340  0.32534612  0.92537691  1.0
  I  I19  1  0.92537691  0.77314340  0.32534612  1.0