# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82260323
_cell_length_b   7.08188747
_cell_length_c   70.72143409
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe84
_cell_volume   2221.80673696
_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  0.562853  0.727179  0.119212  1
  Fe  Fe2  1  1.062853  0.727179  0.119212  1
  Fe  Fe3  1  0.972303  1.068305  0.108460  1
  Fe  Fe4  1  1.003778  0.366083  0.128118  1
  Fe  Fe5  1  0.472303  1.068305  0.108460  1
  Fe  Fe6  1  0.503778  0.366083  0.128118  1
  Fe  Fe7  1  0.272294  0.652486  0.149861  1
  Fe  Fe8  1  0.772294  0.652486  0.149861  1
  Fe  Fe9  1  0.583335  1.012379  0.140490  1
  Fe  Fe10  1  0.855178  0.302493  0.161040  1
  Fe  Fe11  1  1.083335  1.012379  0.140490  1
  Fe  Fe12  1  0.355178  0.302493  0.161040  1
  Fe  Fe13  1  0.875275  0.588935  0.182255  1
  Fe  Fe14  1  0.375275  0.588935  0.182255  1
  Fe  Fe15  1  0.294943  0.941007  0.170958  1
  Fe  Fe16  1  0.565280  0.229634  0.191947  1
  Fe  Fe17  1  0.794943  0.941007  0.170958  1
  Fe  Fe18  1  1.065280  0.229634  0.191947  1
  Fe  Fe19  1  0.587174  0.516988  0.212990  1
  Fe  Fe20  1  1.087174  0.516988  0.212990  1
  Fe  Fe21  1  1.144407  0.876162  0.203544  1
  Fe  Fe22  1  1.161619  0.163284  0.224418  1
  Fe  Fe23  1  0.644407  0.876162  0.203544  1
  Fe  Fe24  1  0.661619  0.163284  0.224418  1
  Fe  Fe25  1  0.437209  0.448761  0.245523  1
  Fe  Fe26  1  0.937209  0.448761  0.245523  1
  Fe  Fe27  1  0.857935  0.804500  0.234298  1
  Fe  Fe28  1  0.858479  0.092681  0.255456  1
  Fe  Fe29  1  0.357935  0.804500  0.234298  1
  Fe  Fe30  1  0.358479  0.092681  0.255456  1
  Fe  Fe31  1  1.142223  0.385699  0.276536  1
  Fe  Fe32  1  0.642223  0.385699  0.276536  1
  Fe  Fe33  1  0.500430  0.739216  0.266011  1
  Fe  Fe34  1  0.563544  1.029695  0.286486  1
  Fe  Fe35  1  1.000430  0.739216  0.266011  1
  Fe  Fe36  1  1.063544  1.029695  0.286486  1
  Fe  Fe37  1  0.838710  0.315380  0.307566  1
  Fe  Fe38  1  0.338710  0.315380  0.307566  1
  Fe  Fe39  1  1.142989  0.673725  0.297721  1
  Fe  Fe40  1  0.413685  0.960982  0.319011  1
  Fe  Fe41  1  0.642989  0.673725  0.297721  1
  Fe  Fe42  1  0.913685  0.960982  0.319011  1
  Fe  Fe43  1  0.432493  0.248013  0.339975  1
  Fe  Fe44  1  0.932493  0.248013  0.339975  1
  Fe  Fe45  1  0.857517  0.602411  0.328530  1
  Fe  Fe46  1  1.128214  0.889667  0.349820  1
  Fe  Fe47  1  0.357517  0.602411  0.328530  1
  Fe  Fe48  1  0.628214  0.889667  0.349820  1
  Fe  Fe49  1  1.128980  0.177694  0.371005  1
  Fe  Fe50  1  0.628980  0.177694  0.371005  1
  Fe  Fe51  1  0.707658  0.533697  0.361055  1
  Fe  Fe52  1  0.770773  0.824177  0.381530  1
  Fe  Fe53  1  0.207658  0.533697  0.361055  1
  Fe  Fe54  1  0.270773  0.824177  0.381530  1
  Fe  Fe55  1  0.833994  0.114632  0.402018  1
  Fe  Fe56  1  0.333994  0.114632  0.402018  1
  Fe  Fe57  1  0.412724  0.470712  0.392085  1
  Fe  Fe58  1  0.413268  0.758892  0.413243  1
  Fe  Fe59  1  0.912724  0.470712  0.392085  1
  Fe  Fe60  1  0.913268  0.758892  0.413243  1
  Fe  Fe61  1  0.684028  1.046405  0.434551  1
  Fe  Fe62  1  1.184028  1.046405  0.434551  1
  Fe  Fe63  1  1.109584  0.400109  0.423123  1
  Fe  Fe64  1  1.126795  0.687231  0.443997  1
  Fe  Fe65  1  0.609584  0.400109  0.423123  1
  Fe  Fe66  1  0.626795  0.687231  0.443997  1
  Fe  Fe67  1  0.395928  0.974458  0.465286  1
  Fe  Fe68  1  0.895928  0.974458  0.465286  1
  Fe  Fe69  1  0.705923  0.333759  0.455594  1
  Fe  Fe70  1  0.976259  0.622386  0.476583  1
  Fe  Fe71  1  0.205923  0.333759  0.455594  1
  Fe  Fe72  1  0.476259  0.622386  0.476583  1
  Fe  Fe73  1  0.998908  0.910907  0.497680  1
  Fe  Fe74  1  0.498908  0.910907  0.497680  1
  Fe  Fe75  1  0.416024  0.260900  0.486501  1
  Fe  Fe76  1  0.687868  0.551014  0.507051  1
  Fe  Fe77  1  0.916024  0.260900  0.486501  1
  Fe  Fe78  1  1.187868  0.551014  0.507051  1
  Fe  Fe79  1  0.708349  0.836214  0.528329  1
  Fe  Fe80  1  0.208349  0.836214  0.528329  1
  Fe  Fe81  1  0.267424  0.197310  0.519423  1
  Fe  Fe82  1  0.298899  0.495088  0.539081  1
  Fe  Fe83  1  0.767424  0.197310  0.519423  1
  Fe  Fe84  1  0.798899  0.495088  0.539081  1
