# generated using pymatgen
data_CaPa3(Al3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56995617
_cell_length_b   7.57871511
_cell_length_c   9.30988605
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.55177492
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPa3(Al3Ir)6
_chemical_formula_sum   'Ca1 Pa3 Al18 Ir6'
_cell_volume   464.63061006
_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  0.32931327  0.00760417  0.75000000  1.0
  Pa  Pa1  1  0.99707000  0.67369078  0.25000000  1.0
  Pa  Pa2  1  0.99762404  0.32549122  0.75000000  1.0
  Pa  Pa3  1  0.67644563  0.99680031  0.25000000  1.0
  Al  Al4  1  0.13761577  0.13234233  0.25000000  1.0
  Al  Al5  1  0.86844886  0.87293812  0.75000000  1.0
  Al  Al6  1  0.00481156  0.33553110  0.07711133  1.0
  Al  Al7  1  0.00110354  0.66908903  0.92086206  1.0
  Al  Al8  1  0.00110354  0.66908903  0.57913794  1.0
  Al  Al9  1  0.33692779  0.00467250  0.42946014  1.0
  Al  Al10  1  0.00481156  0.33553110  0.42288867  1.0
  Al  Al11  1  0.65868590  0.99459154  0.57646432  1.0
  Al  Al12  1  0.65868590  0.99459154  0.92353568  1.0
  Al  Al13  1  0.33692779  0.00467250  0.07053986  1.0
  Al  Al14  1  0.33352154  0.33187051  0.55365792  1.0
  Al  Al15  1  0.66333199  0.66248338  0.45498226  1.0
  Al  Al16  1  0.66333199  0.66248338  0.04501774  1.0
  Al  Al17  1  0.33352154  0.33187051  0.94634208  1.0
  Al  Al18  1  0.34342158  0.54724468  0.25000000  1.0
  Al  Al19  1  0.65998981  0.45211649  0.75000000  1.0
  Al  Al20  1  0.54939056  0.34346570  0.25000000  1.0
  Al  Al21  1  0.44593251  0.65419519  0.75000000  1.0
  Ir  Ir22  1  0.67751059  0.33036873  0.00096409  1.0
  Ir  Ir23  1  0.32468502  0.67017900  0.00286986  1.0
  Ir  Ir24  1  0.32468502  0.67017900  0.49713014  1.0
  Ir  Ir25  1  0.67751059  0.33036873  0.49903591  1.0
  Ir  Ir26  1  0.99679505  0.99826821  0.00318632  1.0
  Ir  Ir27  1  0.99679505  0.99826821  0.49681368  1.0