# generated using pymatgen
data_CaTh(Al5Fe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73570636
_cell_length_b   6.73575655
_cell_length_c   8.94606134
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   97.41141103
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTh(Al5Fe)4
_chemical_formula_sum   'Ca1 Th1 Al20 Fe4'
_cell_volume   402.49254562
_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  0.87695613  0.12302949  0.75000000  1.0
  Th  Th1  1  0.12339603  0.87657524  0.25000000  1.0
  Al  Al2  1  0.52269153  0.78015954  0.75000000  1.0
  Al  Al3  1  0.48027893  0.22207227  0.25000000  1.0
  Al  Al4  1  0.59313039  0.86953813  0.25000000  1.0
  Al  Al5  1  0.77005394  0.77277664  0.99777191  1.0
  Al  Al6  1  0.16339212  0.83661216  0.60011706  1.0
  Al  Al7  1  0.22721378  0.22995210  0.99776903  1.0
  Al  Al8  1  0.13044379  0.40687575  0.25000000  1.0
  Al  Al9  1  0.62475869  0.37525324  0.95199018  1.0
  Al  Al10  1  0.83916600  0.16084592  0.09589140  1.0
  Al  Al11  1  0.37721968  0.62276727  0.44804805  1.0
  Al  Al12  1  0.16339212  0.83661216  0.89988294  1.0
  Al  Al13  1  0.21984486  0.47731833  0.75000000  1.0
  Al  Al14  1  0.37721968  0.62276727  0.05195195  1.0
  Al  Al15  1  0.83916600  0.16084592  0.40410860  1.0
  Al  Al16  1  0.62475869  0.37525324  0.54800982  1.0
  Al  Al17  1  0.41295964  0.13279463  0.75000000  1.0
  Al  Al18  1  0.77791983  0.51971739  0.25000000  1.0
  Al  Al19  1  0.77005394  0.77277664  0.50222809  1.0
  Al  Al20  1  0.22721378  0.22995210  0.50223097  1.0
  Al  Al21  1  0.86722208  0.58703964  0.75000000  1.0
  Fe  Fe22  1  0.00006302  0.50429817  0.49831997  1.0
  Fe  Fe23  1  0.00006302  0.50429817  0.00168003  1.0
  Fe  Fe24  1  0.49571167  0.99993381  0.00166523  1.0
  Fe  Fe25  1  0.49571167  0.99993381  0.49833477  1.0