# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.29805108
_cell_length_b   4.90339188
_cell_length_c   46.33143115
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.43464672
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe72
_cell_volume   1964.47583524
_cell_formula_units_Z   72
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  0.122678  0.975668  0.291539  1
  Fe  Fe2  1  0.389566  0.943163  0.302921  1
  Fe  Fe3  1  0.660096  0.891700  0.314360  1
  Fe  Fe4  1  0.122678  0.475668  0.291539  1
  Fe  Fe5  1  0.389566  0.443163  0.302921  1
  Fe  Fe6  1  0.660096  0.391700  0.314360  1
  Fe  Fe7  1  0.931323  0.834308  0.325701  1
  Fe  Fe8  1  0.201643  0.763383  0.338844  1
  Fe  Fe9  1  0.471294  0.708843  0.350277  1
  Fe  Fe10  1  0.931323  0.334308  0.325701  1
  Fe  Fe11  1  0.201643  0.263383  0.338844  1
  Fe  Fe12  1  0.471294  0.208843  0.350277  1
  Fe  Fe13  1  0.741104  0.652210  0.361792  1
  Fe  Fe14  1  0.010608  0.594119  0.373603  1
  Fe  Fe15  1  0.281264  0.531401  0.386091  1
  Fe  Fe16  1  0.741104  0.152210  0.361792  1
  Fe  Fe17  1  0.010608  0.094119  0.373603  1
  Fe  Fe18  1  0.281264  0.031401  0.386091  1
  Fe  Fe19  1  0.551489  0.473473  0.397740  1
  Fe  Fe20  1  0.821323  0.415959  0.409447  1
  Fe  Fe21  1  0.091080  0.357525  0.421371  1
  Fe  Fe22  1  0.551489  0.973473  0.397740  1
  Fe  Fe23  1  0.821323  0.915959  0.409447  1
  Fe  Fe24  1  0.091080  0.857525  0.421371  1
  Fe  Fe25  1  0.361513  0.296755  0.433488  1
  Fe  Fe26  1  0.631627  0.238227  0.445277  1
  Fe  Fe27  1  0.901495  0.180233  0.457086  1
  Fe  Fe28  1  0.361513  0.796755  0.433488  1
  Fe  Fe29  1  0.631627  0.738227  0.445277  1
  Fe  Fe30  1  0.901495  0.680233  0.457086  1
  Fe  Fe31  1  0.171481  0.121444  0.468988  1
  Fe  Fe32  1  0.441752  0.061538  0.480990  1
  Fe  Fe33  1  0.711797  0.002819  0.492853  1
  Fe  Fe34  1  0.171481  0.621444  0.468988  1
  Fe  Fe35  1  0.441752  0.561538  0.480990  1
  Fe  Fe36  1  0.711797  0.502819  0.492853  1
  Fe  Fe37  1  0.981719  0.944581  0.504684  1
  Fe  Fe38  1  0.251764  0.885862  0.516547  1
  Fe  Fe39  1  0.522035  0.825956  0.528549  1
  Fe  Fe40  1  0.981719  0.444581  0.504684  1
  Fe  Fe41  1  0.251764  0.385862  0.516547  1
  Fe  Fe42  1  0.522035  0.325956  0.528549  1
  Fe  Fe43  1  0.792022  0.767167  0.540451  1
  Fe  Fe44  1  0.061889  0.709173  0.552260  1
  Fe  Fe45  1  0.332003  0.650646  0.564049  1
  Fe  Fe46  1  0.792022  0.267167  0.540451  1
  Fe  Fe47  1  0.061889  0.209173  0.552260  1
  Fe  Fe48  1  0.332003  0.150646  0.564049  1
  Fe  Fe49  1  0.602436  0.589875  0.576166  1
  Fe  Fe50  1  0.872193  0.531442  0.588090  1
  Fe  Fe51  1  0.142027  0.473928  0.599797  1
  Fe  Fe52  1  0.602436  0.089875  0.576166  1
  Fe  Fe53  1  0.872193  0.031442  0.588090  1
  Fe  Fe54  1  0.142027  0.973928  0.599797  1
  Fe  Fe55  1  0.412253  0.415999  0.611446  1
  Fe  Fe56  1  0.682908  0.353282  0.623934  1
  Fe  Fe57  1  0.952412  0.295190  0.635745  1
  Fe  Fe58  1  0.412253  0.915999  0.611446  1
  Fe  Fe59  1  0.682908  0.853282  0.623934  1
  Fe  Fe60  1  0.952412  0.795190  0.635745  1
  Fe  Fe61  1  0.222223  0.238557  0.647260  1
  Fe  Fe62  1  0.491873  0.184018  0.658693  1
  Fe  Fe63  1  0.762193  0.113092  0.671836  1
  Fe  Fe64  1  0.222223  0.738557  0.647260  1
  Fe  Fe65  1  0.491873  0.684018  0.658693  1
  Fe  Fe66  1  0.762193  0.613092  0.671836  1
  Fe  Fe67  1  0.033420  0.055701  0.683177  1
  Fe  Fe68  1  0.303950  0.004237  0.694616  1
  Fe  Fe69  1  0.570838  0.971732  0.705998  1
  Fe  Fe70  1  0.033420  0.555701  0.683177  1
  Fe  Fe71  1  0.303950  0.504237  0.694616  1
  Fe  Fe72  1  0.570838  0.471732  0.705998  1
