# generated using pymatgen
data_CaPa(Al5Fe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71291597
_cell_length_b   6.71291620
_cell_length_c   8.88884344
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   97.62516981
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPa(Al5Fe)4
_chemical_formula_sum   'Ca1 Pa1 Al20 Fe4'
_cell_volume   397.01809112
_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  0.87615040  0.12384960  0.75000000  1.0
  Pa  Pa1  1  0.12576116  0.87423884  0.25000000  1.0
  Al  Al2  1  0.62573767  0.37426233  0.54689099  1.0
  Al  Al3  1  0.37644665  0.62355335  0.44596727  1.0
  Al  Al4  1  0.37644665  0.62355335  0.05403273  1.0
  Al  Al5  1  0.62573767  0.37426233  0.95310901  1.0
  Al  Al6  1  0.22664699  0.22928758  0.50042174  1.0
  Al  Al7  1  0.77071242  0.77335301  0.50042174  1.0
  Al  Al8  1  0.77071242  0.77335301  0.99957826  1.0
  Al  Al9  1  0.22664699  0.22928758  0.99957826  1.0
  Al  Al10  1  0.84239865  0.15760135  0.09718566  1.0
  Al  Al11  1  0.16207545  0.83792455  0.90124111  1.0
  Al  Al12  1  0.16207545  0.83792455  0.59875889  1.0
  Al  Al13  1  0.84239865  0.15760135  0.40281434  1.0
  Al  Al14  1  0.86591026  0.58591553  0.75000000  1.0
  Al  Al15  1  0.13134655  0.40911125  0.25000000  1.0
  Al  Al16  1  0.41408447  0.13408974  0.75000000  1.0
  Al  Al17  1  0.59088875  0.86865345  0.25000000  1.0
  Al  Al18  1  0.22029114  0.47784633  0.75000000  1.0
  Al  Al19  1  0.77931261  0.52122247  0.25000000  1.0
  Al  Al20  1  0.52215367  0.77970886  0.75000000  1.0
  Al  Al21  1  0.47877753  0.22068739  0.25000000  1.0
  Fe  Fe22  1  0.00113232  0.50748892  0.49532862  1.0
  Fe  Fe23  1  0.00113232  0.50748892  0.00467138  1.0
  Fe  Fe24  1  0.49251108  0.99886768  0.00467138  1.0
  Fe  Fe25  1  0.49251108  0.99886768  0.49532862  1.0