# generated using pymatgen
data_Ca2(Al3Ir)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49461518
_cell_length_b   7.49461597
_cell_length_c   9.61622830
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.19551128
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2(Al3Ir)3
_chemical_formula_sum   'Ca4 Al18 Ir6'
_cell_volume   471.51767701
_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  0.99485105  0.67219388  0.25000000  1.0
  Ca  Ca1  1  0.00514895  0.32780612  0.75000000  1.0
  Ca  Ca2  1  0.67219388  0.99485105  0.25000000  1.0
  Ca  Ca3  1  0.32780612  0.00514895  0.75000000  1.0
  Al  Al4  1  0.13159001  0.13159001  0.25000000  1.0
  Al  Al5  1  0.86840999  0.86840999  0.75000000  1.0
  Al  Al6  1  0.00289102  0.33562614  0.07026138  1.0
  Al  Al7  1  0.99710898  0.66437386  0.92973862  1.0
  Al  Al8  1  0.99710898  0.66437386  0.57026138  1.0
  Al  Al9  1  0.33562614  0.00289102  0.42973862  1.0
  Al  Al10  1  0.00289102  0.33562614  0.42973862  1.0
  Al  Al11  1  0.66437386  0.99710898  0.57026138  1.0
  Al  Al12  1  0.66437386  0.99710898  0.92973862  1.0
  Al  Al13  1  0.33562614  0.00289102  0.07026138  1.0
  Al  Al14  1  0.33458392  0.33458392  0.54479240  1.0
  Al  Al15  1  0.66541608  0.66541608  0.45520760  1.0
  Al  Al16  1  0.66541608  0.66541608  0.04479240  1.0
  Al  Al17  1  0.33458392  0.33458392  0.95520760  1.0
  Al  Al18  1  0.33557950  0.54640315  0.25000000  1.0
  Al  Al19  1  0.66442050  0.45359685  0.75000000  1.0
  Al  Al20  1  0.54640315  0.33557950  0.25000000  1.0
  Al  Al21  1  0.45359685  0.66442050  0.75000000  1.0
  Ir  Ir22  1  0.67152084  0.32847916  0.00000000  1.0
  Ir  Ir23  1  0.32847916  0.67152084  0.00000000  1.0
  Ir  Ir24  1  0.32847916  0.67152084  0.50000000  1.0
  Ir  Ir25  1  0.67152084  0.32847916  0.50000000  1.0
  Ir  Ir26  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir27  1  0.00000000  0.00000000  0.50000000  1.0