# generated using pymatgen
data_AlFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95652668
_cell_length_b   7.95652668
_cell_length_c   48.70160649
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe3
_chemical_formula_sum   'Al28 Fe84'
_cell_volume   2670.05965973
_cell_formula_units_Z   28
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
  Al  Al1  1  0.416871  0.458469  0.307934  1
  Al  Al2  1  0.416871  0.958469  0.307934  1
  Al  Al3  1  0.916871  0.958469  0.307934  1
  Al  Al4  1  0.916871  0.458469  0.307934  1
  Al  Al5  1  0.750204  0.125136  0.375483  1
  Al  Al6  1  0.750204  0.625136  0.375483  1
  Al  Al7  1  0.250204  0.625136  0.375483  1
  Al  Al8  1  0.250204  0.125136  0.375483  1
  Al  Al9  1  0.083537  0.791803  0.441979  1
  Al  Al10  1  0.083537  0.291803  0.441979  1
  Al  Al11  1  0.583537  0.291803  0.441979  1
  Al  Al12  1  0.583537  0.791803  0.441979  1
  Al  Al13  1  0.416871  0.458469  0.508691  1
  Al  Al14  1  0.416871  0.958469  0.508691  1
  Al  Al15  1  0.916871  0.958469  0.508691  1
  Al  Al16  1  0.916871  0.458469  0.508691  1
  Al  Al17  1  0.750204  0.125136  0.575409  1
  Al  Al18  1  0.750204  0.625136  0.575409  1
  Al  Al19  1  0.250204  0.625136  0.575409  1
  Al  Al20  1  0.250204  0.125136  0.575409  1
  Al  Al21  1  0.083537  0.791803  0.642638  1
  Al  Al22  1  0.083537  0.291803  0.642638  1
  Al  Al23  1  0.583537  0.291803  0.642638  1
  Al  Al24  1  0.583537  0.791803  0.642638  1
  Al  Al25  1  0.416871  0.458469  0.707265  1
  Al  Al26  1  0.416871  0.958469  0.707265  1
  Al  Al27  1  0.916871  0.958469  0.707265  1
  Al  Al28  1  0.916871  0.458469  0.707265  1
  Fe  Fe29  1  0.250204  0.125136  0.276325  1
  Fe  Fe30  1  0.250204  0.125136  0.325805  1
  Fe  Fe31  1  0.583537  0.291803  0.291714  1
  Fe  Fe32  1  0.250204  0.625136  0.276325  1
  Fe  Fe33  1  0.250204  0.625136  0.325805  1
  Fe  Fe34  1  0.583537  0.791803  0.291714  1
  Fe  Fe35  1  0.750204  0.625136  0.276325  1
  Fe  Fe36  1  0.750204  0.625136  0.325805  1
  Fe  Fe37  1  0.083537  0.791803  0.291714  1
  Fe  Fe38  1  0.750204  0.125136  0.276325  1
  Fe  Fe39  1  0.750204  0.125136  0.325805  1
  Fe  Fe40  1  0.083537  0.291803  0.291714  1
  Fe  Fe41  1  0.583537  0.791803  0.341812  1
  Fe  Fe42  1  0.583537  0.791803  0.391921  1
  Fe  Fe43  1  0.916871  0.958469  0.358352  1
  Fe  Fe44  1  0.583537  0.291803  0.341812  1
  Fe  Fe45  1  0.583537  0.291803  0.391921  1
  Fe  Fe46  1  0.916871  0.458469  0.358352  1
  Fe  Fe47  1  0.083537  0.291803  0.341812  1
  Fe  Fe48  1  0.083537  0.291803  0.391921  1
  Fe  Fe49  1  0.416871  0.458469  0.358352  1
  Fe  Fe50  1  0.083537  0.791803  0.341812  1
  Fe  Fe51  1  0.083537  0.791803  0.391921  1
  Fe  Fe52  1  0.416871  0.958469  0.358352  1
  Fe  Fe53  1  0.916871  0.458469  0.408555  1
  Fe  Fe54  1  0.916871  0.458469  0.458648  1
  Fe  Fe55  1  0.250204  0.625136  0.425387  1
  Fe  Fe56  1  0.916871  0.958469  0.408555  1
  Fe  Fe57  1  0.916871  0.958469  0.458648  1
  Fe  Fe58  1  0.250204  0.125136  0.425387  1
  Fe  Fe59  1  0.416871  0.958469  0.408555  1
  Fe  Fe60  1  0.416871  0.958469  0.458648  1
  Fe  Fe61  1  0.750204  0.125136  0.425387  1
  Fe  Fe62  1  0.416871  0.458469  0.408555  1
  Fe  Fe63  1  0.416871  0.458469  0.458648  1
  Fe  Fe64  1  0.750204  0.625136  0.425387  1
  Fe  Fe65  1  0.250204  0.125136  0.475375  1
  Fe  Fe66  1  0.250204  0.125136  0.525392  1
  Fe  Fe67  1  0.583537  0.291803  0.492041  1
  Fe  Fe68  1  0.250204  0.625136  0.475375  1
  Fe  Fe69  1  0.250204  0.625136  0.525392  1
  Fe  Fe70  1  0.583537  0.791803  0.492041  1
  Fe  Fe71  1  0.750204  0.625136  0.475375  1
  Fe  Fe72  1  0.750204  0.625136  0.525392  1
  Fe  Fe73  1  0.083537  0.791803  0.492041  1
  Fe  Fe74  1  0.750204  0.125136  0.475375  1
  Fe  Fe75  1  0.750204  0.125136  0.525392  1
  Fe  Fe76  1  0.083537  0.291803  0.492041  1
  Fe  Fe77  1  0.583537  0.791803  0.542128  1
  Fe  Fe78  1  0.583537  0.791803  0.592289  1
  Fe  Fe79  1  0.916871  0.958469  0.558707  1
  Fe  Fe80  1  0.583537  0.291803  0.542128  1
  Fe  Fe81  1  0.583537  0.291803  0.592289  1
  Fe  Fe82  1  0.916871  0.458469  0.558707  1
  Fe  Fe83  1  0.083537  0.291803  0.542128  1
  Fe  Fe84  1  0.083537  0.291803  0.592289  1
  Fe  Fe85  1  0.416871  0.458469  0.558707  1
  Fe  Fe86  1  0.083537  0.791803  0.542128  1
  Fe  Fe87  1  0.083537  0.791803  0.592289  1
  Fe  Fe88  1  0.416871  0.958469  0.558707  1
  Fe  Fe89  1  0.916871  0.458469  0.608634  1
  Fe  Fe90  1  0.916871  0.458469  0.658315  1
  Fe  Fe91  1  0.250204  0.625136  0.625435  1
  Fe  Fe92  1  0.916871  0.958469  0.608634  1
  Fe  Fe93  1  0.916871  0.958469  0.658315  1
  Fe  Fe94  1  0.250204  0.125136  0.625435  1
  Fe  Fe95  1  0.416871  0.958469  0.608634  1
  Fe  Fe96  1  0.416871  0.958469  0.658315  1
  Fe  Fe97  1  0.750204  0.125136  0.625435  1
  Fe  Fe98  1  0.416871  0.458469  0.608634  1
  Fe  Fe99  1  0.416871  0.458469  0.658315  1
  Fe  Fe100  1  0.750204  0.625136  0.625435  1
  Fe  Fe101  1  0.250204  0.125136  0.675358  1
  Fe  Fe102  1  0.250204  0.125136  0.725469  1
  Fe  Fe103  1  0.583537  0.291803  0.693065  1
  Fe  Fe104  1  0.250204  0.625136  0.675358  1
  Fe  Fe105  1  0.250204  0.625136  0.725469  1
  Fe  Fe106  1  0.583537  0.791803  0.693065  1
  Fe  Fe107  1  0.750204  0.625136  0.675358  1
  Fe  Fe108  1  0.750204  0.625136  0.725469  1
  Fe  Fe109  1  0.083537  0.791803  0.693065  1
  Fe  Fe110  1  0.750204  0.125136  0.675358  1
  Fe  Fe111  1  0.750204  0.125136  0.725469  1
  Fe  Fe112  1  0.083537  0.291803  0.693065  1
