# generated using pymatgen
data_Ca2Al6(SiIr)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41657227
_cell_length_b   7.39793983
_cell_length_c   9.43429375
_cell_angle_alpha   89.93367375
_cell_angle_beta   90.07970984
_cell_angle_gamma   119.87453302
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Al6(SiIr)3
_chemical_formula_sum   'Ca4 Al12 Si6 Ir6'
_cell_volume   448.85002847
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.99923163  0.66297362  0.25302456  1.0
  Ca  Ca1  1  0.00076837  0.33702638  0.74697544  1.0
  Ca  Ca2  1  0.67297303  0.00676834  0.25583249  1.0
  Ca  Ca3  1  0.32702697  0.99323166  0.74416751  1.0
  Al  Al4  1  0.12726818  0.12772924  0.24968414  1.0
  Al  Al5  1  0.87273182  0.87227076  0.75031586  1.0
  Al  Al6  1  0.66231605  0.99609388  0.93092466  1.0
  Al  Al7  1  0.33768395  0.00390612  0.06907534  1.0
  Al  Al8  1  0.33686496  0.33494904  0.56161353  1.0
  Al  Al9  1  0.66313504  0.66505096  0.43838647  1.0
  Al  Al10  1  0.66325872  0.66728947  0.06044758  1.0
  Al  Al11  1  0.33674128  0.33271053  0.93955242  1.0
  Al  Al12  1  0.33718229  0.54643858  0.24989884  1.0
  Al  Al13  1  0.66281771  0.45356142  0.75010116  1.0
  Al  Al14  1  0.54479209  0.34135379  0.25063436  1.0
  Al  Al15  1  0.45520791  0.65864621  0.74936564  1.0
  Si  Si16  1  0.00225414  0.32819870  0.06440081  1.0
  Si  Si17  1  0.99774586  0.67180130  0.93559919  1.0
  Si  Si18  1  0.99040684  0.66616555  0.57161049  1.0
  Si  Si19  1  0.33442117  0.00837341  0.42195813  1.0
  Si  Si20  1  0.00959316  0.33383445  0.42838951  1.0
  Si  Si21  1  0.66557883  0.99162659  0.57804187  1.0
  Ir  Ir22  1  0.68718800  0.33822242  0.00220496  1.0
  Ir  Ir23  1  0.31281200  0.66177758  0.99779504  1.0
  Ir  Ir24  1  0.32010154  0.67860714  0.49993530  1.0
  Ir  Ir25  1  0.67989846  0.32139286  0.50006470  1.0
  Ir  Ir26  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir27  1  0.00000000  0.00000000  0.50000000  1.0