# generated using pymatgen
data_CaZr3(Al3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45066581
_cell_length_b   7.44335429
_cell_length_c   9.28363362
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.74784176
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr3(Al3Ir)6
_chemical_formula_sum   'Ca1 Zr3 Al18 Ir6'
_cell_volume   447.00286445
_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
  Ca  Ca0  1  0.32899708  0.00624117  0.75000000  1.0
  Zr  Zr1  1  0.99577819  0.67326399  0.25000000  1.0
  Zr  Zr2  1  0.00682605  0.32964656  0.75000000  1.0
  Zr  Zr3  1  0.66952466  0.99302578  0.25000000  1.0
  Al  Al4  1  0.12411811  0.12482793  0.25000000  1.0
  Al  Al5  1  0.87016710  0.87584059  0.75000000  1.0
  Al  Al6  1  0.99836698  0.33452380  0.07583779  1.0
  Al  Al7  1  0.00015902  0.66402598  0.92757901  1.0
  Al  Al8  1  0.00015902  0.66402598  0.57242099  1.0
  Al  Al9  1  0.33486307  0.99973252  0.42338648  1.0
  Al  Al10  1  0.99836698  0.33452380  0.42416221  1.0
  Al  Al11  1  0.66677628  0.00119034  0.57284917  1.0
  Al  Al12  1  0.66677628  0.00119034  0.92715083  1.0
  Al  Al13  1  0.33486307  0.99973252  0.07661352  1.0
  Al  Al14  1  0.33216007  0.33353492  0.55347758  1.0
  Al  Al15  1  0.66759009  0.66736066  0.44160857  1.0
  Al  Al16  1  0.66759009  0.66736066  0.05839143  1.0
  Al  Al17  1  0.33216007  0.33353492  0.94652242  1.0
  Al  Al18  1  0.33832943  0.55126798  0.25000000  1.0
  Al  Al19  1  0.66873935  0.45318438  0.75000000  1.0
  Al  Al20  1  0.55297472  0.33918232  0.25000000  1.0
  Al  Al21  1  0.44567261  0.65263698  0.75000000  1.0
  Ir  Ir22  1  0.67363534  0.32907027  0.00213577  1.0
  Ir  Ir23  1  0.32837505  0.67245804  0.00283401  1.0
  Ir  Ir24  1  0.32837505  0.67245804  0.49716599  1.0
  Ir  Ir25  1  0.67363534  0.32907027  0.49786423  1.0
  Ir  Ir26  1  0.99750945  0.99854313  0.00250789  1.0
  Ir  Ir27  1  0.99750945  0.99854313  0.49749211  1.0