# generated using pymatgen
data_AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.54402430
_cell_length_b   8.16454255
_cell_length_c   61.64161269
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   83.89529813
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al22 Fe22'
_cell_volume   1273.08472419
_cell_formula_units_Z   22
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  -0.023772  0.950155  0.189543  1
  Al  Al2  1  0.121907  0.430064  0.209114  1
  Al  Al3  1  0.382388  0.911294  0.228525  1
  Al  Al4  1  0.592799  0.389385  0.247520  1
  Al  Al5  1  0.815334  0.867689  0.267280  1
  Al  Al6  1  0.036702  0.345231  0.286374  1
  Al  Al7  1  0.258822  0.823024  0.305863  1
  Al  Al8  1  0.479019  0.300928  0.325126  1
  Al  Al9  1  0.701535  0.778615  0.344490  1
  Al  Al10  1  0.922312  1.256490  0.363807  1
  Al  Al11  1  0.144126  0.734247  0.383145  1
  Al  Al12  1  0.365430  1.212066  0.402470  1
  Al  Al13  1  0.586979  0.689852  0.421807  1
  Al  Al14  1  0.808283  1.167670  0.441130  1
  Al  Al15  1  0.030186  0.645420  0.460472  1
  Al  Al16  1  0.250474  1.123333  0.479790  1
  Al  Al17  1  0.474025  0.600870  0.499164  1
  Al  Al18  1  0.692244  1.079182  0.518434  1
  Al  Al19  1  0.915066  0.555839  0.538014  1
  Al  Al20  1  0.140310  1.036518  0.556837  1
  Al  Al21  1  0.342747  0.518742  0.577332  1
  Al  Al22  1  0.529747  0.983446  0.595548  1
  Fe  Fe23  1  0.554822  0.691067  0.201505  1
  Fe  Fe24  1  0.408294  1.216645  0.182623  1
  Fe  Fe25  1  -0.006104  0.650622  0.238632  1
  Fe  Fe26  1  0.769182  1.168341  0.219453  1
  Fe  Fe27  1  0.427510  0.606050  0.276832  1
  Fe  Fe28  1  0.203738  1.128365  0.257542  1
  Fe  Fe29  1  0.869121  0.561826  0.315458  1
  Fe  Fe30  1  0.647764  1.084334  0.296217  1
  Fe  Fe31  1  0.312002  0.517544  0.354140  1
  Fe  Fe32  1  0.090272  1.039810  0.334837  1
  Fe  Fe33  1  0.754802  0.473162  0.392807  1
  Fe  Fe34  1  0.533177  0.995362  0.373479  1
  Fe  Fe35  1  0.197554  0.428759  0.431468  1
  Fe  Fe36  1  -0.023791  0.950958  0.412137  1
  Fe  Fe37  1  0.640097  0.384368  0.470130  1
  Fe  Fe38  1  0.419294  0.906568  0.450795  1
  Fe  Fe39  1  0.082803  0.340178  0.508813  1
  Fe  Fe40  1  0.862008  0.862159  0.489422  1
  Fe  Fe41  1  0.520792  0.297925  0.547427  1
  Fe  Fe42  1  0.302797  0.817378  0.527918  1
  Fe  Fe43  1  0.925722  1.250005  0.584383  1
  Fe  Fe44  1  0.752473  0.777007  0.565348  1
