# generated using pymatgen
data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.20279426
_cell_length_b   6.83318247
_cell_length_c   47.69760896
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   132.36732328
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al54 Fe18'
_cell_volume   2216.10132787
_cell_formula_units_Z   18
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  0.622154  0.397455  0.319200  1
  Al  Al2  1  0.422095  0.497862  0.297649  1
  Al  Al3  1  0.100073  0.373357  0.319842  1
  Al  Al4  1  0.059147  0.989724  0.297401  1
  Al  Al5  1  0.283360  0.896041  0.317834  1
  Al  Al6  1  0.620105  0.024806  0.296486  1
  Al  Al7  1  0.975405  0.110266  0.367640  1
  Al  Al8  1  0.788520  0.236988  0.345760  1
  Al  Al9  1  0.462896  0.097494  0.367458  1
  Al  Al10  1  0.447920  0.731801  0.344392  1
  Al  Al11  1  0.632193  0.599708  0.368235  1
  Al  Al12  1  0.967448  0.749023  0.345290  1
  Al  Al13  1  0.334094  0.830964  0.415263  1
  Al  Al14  1  0.154435  0.964640  0.392869  1
  Al  Al15  1  0.828146  0.824178  0.416280  1
  Al  Al16  1  0.814657  0.459133  0.392906  1
  Al  Al17  1  0.996840  0.327426  0.415736  1
  Al  Al18  1  0.321930  0.467606  0.391795  1
  Al  Al19  1  0.694131  0.552584  0.463305  1
  Al  Al20  1  0.514316  0.686250  0.440118  1
  Al  Al21  1  0.189294  0.546477  0.464155  1
  Al  Al22  1  0.178718  0.184329  0.440607  1
  Al  Al23  1  0.358587  0.049400  0.463670  1
  Al  Al24  1  0.683756  0.189409  0.439770  1
  Al  Al25  1  0.055606  0.275414  0.511162  1
  Al  Al26  1  0.875759  0.409382  0.487991  1
  Al  Al27  1  0.550601  0.268470  0.512043  1
  Al  Al28  1  0.540293  0.905875  0.488394  1
  Al  Al29  1  0.720141  0.771907  0.511566  1
  Al  Al30  1  0.045298  0.912819  0.487514  1
  Al  Al31  1  0.417182  0.996960  0.558949  1
  Al  Al32  1  0.237312  0.131889  0.535887  1
  Al  Al33  1  0.912143  0.991880  0.559786  1
  Al  Al34  1  0.901768  0.628705  0.536251  1
  Al  Al35  1  0.081583  0.495039  0.559438  1
  Al  Al36  1  0.406605  0.634812  0.535401  1
  Al  Al37  1  0.781242  0.722156  0.606651  1
  Al  Al38  1  0.599060  0.853863  0.583820  1
  Al  Al39  1  0.273969  0.713683  0.607761  1
  Al  Al40  1  0.261805  0.350325  0.584294  1
  Al  Al41  1  0.441465  0.216649  0.606688  1
  Al  Al42  1  0.767754  0.357111  0.583277  1
  Al  Al43  1  0.147979  0.449488  0.655165  1
  Al  Al44  1  0.963707  0.581581  0.631321  1
  Al  Al45  1  0.628452  0.432266  0.654266  1
  Al  Al46  1  0.620494  0.071023  0.631916  1
  Al  Al47  1  0.807379  0.944301  0.653797  1
  Al  Al48  1  0.133004  0.083795  0.632098  1
  Al  Al49  1  0.536752  0.191565  0.702155  1
  Al  Al50  1  0.312539  0.285248  0.681722  1
  Al  Al51  1  0.975794  0.156483  0.703071  1
  Al  Al52  1  0.973746  0.783834  0.680356  1
  Al  Al53  1  0.173804  0.683427  0.701907  1
  Al  Al54  1  0.495826  0.807932  0.679714  1
  Fe  Fe55  1  0.768856  0.873465  0.323715  1
  Fe  Fe56  1  0.931822  0.519629  0.300619  1
  Fe  Fe57  1  0.136726  0.602271  0.368012  1
  Fe  Fe58  1  0.287743  0.238083  0.344447  1
  Fe  Fe59  1  0.498576  0.325414  0.416042  1
  Fe  Fe60  1  0.649982  0.962660  0.392110  1
  Fe  Fe61  1  0.860284  0.048719  0.463890  1
  Fe  Fe62  1  0.012738  0.687335  0.440014  1
  Fe  Fe63  1  0.221702  0.771282  0.511731  1
  Fe  Fe64  1  0.374197  0.410007  0.487825  1
  Fe  Fe65  1  0.583161  0.493954  0.559542  1
  Fe  Fe66  1  0.735616  0.132570  0.535666  1
  Fe  Fe67  1  0.945918  0.218629  0.607446  1
  Fe  Fe68  1  0.097323  0.855875  0.583514  1
  Fe  Fe69  1  0.308156  0.943206  0.655109  1
  Fe  Fe70  1  0.459173  0.579018  0.631545  1
  Fe  Fe71  1  0.664077  0.661660  0.698937  1
  Fe  Fe72  1  0.827044  0.307824  0.675842  1
