# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82909659
_cell_length_b   14.48973578
_cell_length_c   54.17802872
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe84
_cell_volume   2220.91245599
_cell_formula_units_Z   84
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
  Fe  Fe1  1  1.146561  0.491289  0.273027  1
  Fe  Fe2  1  1.146561  0.251647  0.231292  1
  Fe  Fe3  1  1.146561  0.876696  0.251111  1
  Fe  Fe4  1  0.646561  0.376771  0.250536  1
  Fe  Fe5  1  0.646561  -0.008636  0.273090  1
  Fe  Fe6  1  0.646561  0.609071  0.292412  1
  Fe  Fe7  1  0.646561  0.562251  0.241277  1
  Fe  Fe8  1  0.646561  0.182053  0.263130  1
  Fe  Fe9  1  0.646561  0.800375  0.282992  1
  Fe  Fe10  1  1.146561  0.300254  0.282381  1
  Fe  Fe11  1  1.146561  0.066219  0.241175  1
  Fe  Fe12  1  1.146561  0.686742  0.260608  1
  Fe  Fe13  1  1.146561  0.338788  0.334865  1
  Fe  Fe14  1  1.146561  0.106428  0.293785  1
  Fe  Fe15  1  1.146561  0.722805  0.313812  1
  Fe  Fe16  1  0.646561  0.223484  0.314040  1
  Fe  Fe17  1  0.646561  0.837984  0.335017  1
  Fe  Fe18  1  0.646561  0.454780  0.355483  1
  Fe  Fe19  1  0.646561  0.414616  0.303623  1
  Fe  Fe20  1  0.646561  0.030242  0.324879  1
  Fe  Fe21  1  0.646561  0.646440  0.345099  1
  Fe  Fe22  1  1.146561  0.146608  0.345379  1
  Fe  Fe23  1  1.146561  0.914735  0.303899  1
  Fe  Fe24  1  1.146561  0.531586  0.324050  1
  Fe  Fe25  1  1.146561  0.185577  0.397365  1
  Fe  Fe26  1  1.146561  0.953618  0.355946  1
  Fe  Fe27  1  1.146561  0.569957  0.376419  1
  Fe  Fe28  1  0.646561  0.069749  0.376626  1
  Fe  Fe29  1  0.646561  0.685139  0.397418  1
  Fe  Fe30  1  0.646561  0.301330  0.418123  1
  Fe  Fe31  1  0.646561  0.262278  0.366124  1
  Fe  Fe32  1  0.646561  0.877120  0.387106  1
  Fe  Fe33  1  0.646561  0.493387  0.407723  1
  Fe  Fe34  1  1.146561  -0.006942  0.407856  1
  Fe  Fe35  1  1.146561  0.761534  0.366181  1
  Fe  Fe36  1  1.146561  0.378059  0.386834  1
  Fe  Fe37  1  1.146561  0.032321  0.459850  1
  Fe  Fe38  1  1.146561  0.800650  0.418319  1
  Fe  Fe39  1  1.146561  0.416755  0.439003  1
  Fe  Fe40  1  0.646561  0.916469  0.439096  1
  Fe  Fe41  1  0.646561  0.532035  0.459943  1
  Fe  Fe42  1  0.646561  0.148140  0.480626  1
  Fe  Fe43  1  0.646561  0.108915  0.428606  1
  Fe  Fe44  1  0.646561  0.724110  0.449562  1
  Fe  Fe45  1  0.646561  0.340153  0.470269  1
  Fe  Fe46  1  1.146561  0.839875  0.470339  1
  Fe  Fe47  1  1.146561  0.608637  0.428676  1
  Fe  Fe48  1  1.146561  0.224681  0.449384  1
  Fe  Fe49  1  1.146561  0.879041  0.522320  1
  Fe  Fe50  1  1.146561  0.647461  0.480822  1
  Fe  Fe51  1  1.146561  0.263651  0.501528  1
  Fe  Fe52  1  0.646561  0.763213  0.501580  1
  Fe  Fe53  1  0.646561  0.378833  0.522526  1
  Fe  Fe54  1  0.646561  -0.004828  0.543000  1
  Fe  Fe55  1  0.646561  -0.044268  0.491090  1
  Fe  Fe56  1  0.646561  0.570731  0.512111  1
  Fe  Fe57  1  0.646561  0.187256  0.532764  1
  Fe  Fe58  1  1.146561  0.686512  0.532821  1
  Fe  Fe59  1  1.146561  0.455403  0.491223  1
  Fe  Fe60  1  1.146561  0.071671  0.511840  1
  Fe  Fe61  1  1.146561  0.725306  0.584905  1
  Fe  Fe62  1  1.146561  0.494010  0.543462  1
  Fe  Fe63  1  1.146561  0.110806  0.563929  1
  Fe  Fe64  1  0.646561  0.610002  0.564080  1
  Fe  Fe65  1  0.646561  0.225985  0.585133  1
  Fe  Fe66  1  0.646561  0.842362  0.605160  1
  Fe  Fe67  1  0.646561  0.802183  0.553566  1
  Fe  Fe68  1  0.646561  0.417204  0.574896  1
  Fe  Fe69  1  0.646561  0.034055  0.595046  1
  Fe  Fe70  1  1.146561  0.534174  0.595322  1
  Fe  Fe71  1  1.146561  0.302350  0.553846  1
  Fe  Fe72  1  1.146561  0.918548  0.574066  1
  Fe  Fe73  1  1.146561  0.572019  0.648409  1
  Fe  Fe74  1  1.146561  0.339719  0.606534  1
  Fe  Fe75  1  1.146561  -0.042573  0.625856  1
  Fe  Fe76  1  0.646561  0.457501  0.625919  1
  Fe  Fe77  1  0.646561  0.072094  0.647834  1
  Fe  Fe78  1  0.646561  0.697143  0.667654  1
  Fe  Fe79  1  0.646561  0.648536  0.616565  1
  Fe  Fe80  1  0.646561  0.262049  0.638337  1
  Fe  Fe81  1  0.646561  0.882571  0.657770  1
  Fe  Fe82  1  1.146561  0.386539  0.657668  1
  Fe  Fe83  1  1.146561  0.148416  0.615953  1
  Fe  Fe84  1  1.146561  0.766737  0.635815  1
