# generated using pymatgen
data_Si12Ni(P4Ir)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88159766
_cell_length_b   6.04760270
_cell_length_c   12.97217691
_cell_angle_alpha   89.73785464
_cell_angle_beta   90.41018224
_cell_angle_gamma   90.33717178
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si12Ni(P4Ir)3
_chemical_formula_sum   'Si12 Ni1 P12 Ir3'
_cell_volume   461.39014706
_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
  Si  Si0  1  0.96916123  0.16806409  0.31893464  1.0
  Si  Si1  1  0.46426450  0.84177426  0.68094257  1.0
  Si  Si2  1  0.93608986  0.62233022  0.21944603  1.0
  Si  Si3  1  0.42983507  0.36968736  0.78466028  1.0
  Si  Si4  1  0.34166154  0.91387720  0.95119999  1.0
  Si  Si5  1  0.84326115  0.07984674  0.04976435  1.0
  Si  Si6  1  0.91530046  0.53003510  0.67104729  1.0
  Si  Si7  1  0.41091708  0.47298050  0.32749143  1.0
  Si  Si8  1  0.99435445  0.06250790  0.56800517  1.0
  Si  Si9  1  0.49338295  0.93781618  0.42863096  1.0
  Si  Si10  1  0.90730938  0.62172194  0.92830595  1.0
  Si  Si11  1  0.40870036  0.37424970  0.07273892  1.0
  Ni  Ni12  1  0.03945017  0.51783963  0.38272095  1.0
  P  P13  1  0.57817526  0.02798060  0.82529164  1.0
  P  P14  1  0.08273313  0.96923769  0.17746682  1.0
  P  P15  1  0.51758092  0.55811794  0.92951021  1.0
  P  P16  1  0.01993487  0.43716552  0.07256286  1.0
  P  P17  1  0.60855174  0.11405815  0.57189887  1.0
  P  P18  1  0.10518193  0.88413856  0.42473165  1.0
  P  P19  1  0.54914712  0.64260950  0.18240531  1.0
  P  P20  1  0.04525806  0.35588274  0.81855235  1.0
  P  P21  1  0.57957818  0.13809275  0.28918780  1.0
  P  P22  1  0.07863988  0.86952783  0.71037567  1.0
  P  P23  1  0.15060885  0.40633318  0.54861765  1.0
  P  P24  1  0.65448387  0.60176575  0.44624943  1.0
  Ir  Ir25  1  0.96604413  0.98521702  0.87936039  1.0
  Ir  Ir26  1  0.46917950  0.01121728  0.12153209  1.0
  Ir  Ir27  1  0.53501537  0.48592366  0.61836571  1.0