# generated using pymatgen
data_CaPa(Al3Ir)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54401791
_cell_length_b   7.56125649
_cell_length_c   9.36827945
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.60668322
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPa(Al3Ir)3
_chemical_formula_sum   'Ca2 Pa2 Al18 Ir6'
_cell_volume   464.61667256
_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  0.66960635  0.99199050  0.25000000  1.0
  Ca  Ca1  1  0.33039365  0.00800950  0.75000000  1.0
  Pa  Pa2  1  0.99998895  0.67200850  0.25000000  1.0
  Pa  Pa3  1  0.00001105  0.32799150  0.75000000  1.0
  Al  Al4  1  0.13384253  0.12691102  0.25000000  1.0
  Al  Al5  1  0.86615747  0.87308898  0.75000000  1.0
  Al  Al6  1  0.00063081  0.33027689  0.07810133  1.0
  Al  Al7  1  0.99936919  0.66972311  0.92189867  1.0
  Al  Al8  1  0.99936919  0.66972311  0.57810133  1.0
  Al  Al9  1  0.33992450  0.00524732  0.42775192  1.0
  Al  Al10  1  0.00063081  0.33027689  0.42189867  1.0
  Al  Al11  1  0.66007550  0.99475268  0.57224808  1.0
  Al  Al12  1  0.66007550  0.99475268  0.92775192  1.0
  Al  Al13  1  0.33992450  0.00524732  0.07224808  1.0
  Al  Al14  1  0.33533043  0.33379254  0.55034156  1.0
  Al  Al15  1  0.66466957  0.66620746  0.44965844  1.0
  Al  Al16  1  0.66466957  0.66620746  0.05034156  1.0
  Al  Al17  1  0.33533043  0.33379254  0.94965844  1.0
  Al  Al18  1  0.33891508  0.54530281  0.25000000  1.0
  Al  Al19  1  0.66108492  0.45469719  0.75000000  1.0
  Al  Al20  1  0.55088486  0.34434591  0.25000000  1.0
  Al  Al21  1  0.44911514  0.65565409  0.75000000  1.0
  Ir  Ir22  1  0.67774809  0.33190902  0.99884940  1.0
  Ir  Ir23  1  0.32225191  0.66809098  0.00115060  1.0
  Ir  Ir24  1  0.32225191  0.66809098  0.49884940  1.0
  Ir  Ir25  1  0.67774809  0.33190902  0.50115060  1.0
  Ir  Ir26  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir27  1  0.00000000  0.00000000  0.50000000  1.0