# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.08613109
_cell_length_b   8.07267848
_cell_length_c   47.37025377
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe112
_cell_volume   3029.70093582
_cell_formula_units_Z   112
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  0.728964  0.733550  0.291583  1
  Fe  Fe2  1  0.228964  0.233550  0.291583  1
  Fe  Fe3  1  0.148928  0.651568  0.319515  1
  Fe  Fe4  1  0.648928  0.151568  0.319515  1
  Fe  Fe5  1  0.898928  0.901568  0.319515  1
  Fe  Fe6  1  0.398928  0.401568  0.319515  1
  Fe  Fe7  1  0.478964  0.983550  0.291583  1
  Fe  Fe8  1  0.978964  0.483550  0.291583  1
  Fe  Fe9  1  0.607986  0.861661  0.336476  1
  Fe  Fe10  1  0.107986  0.361661  0.336476  1
  Fe  Fe11  1  0.190767  0.944366  0.304540  1
  Fe  Fe12  1  0.690767  0.444366  0.304540  1
  Fe  Fe13  1  0.857986  0.611661  0.336476  1
  Fe  Fe14  1  0.357986  0.111661  0.336476  1
  Fe  Fe15  1  0.440767  0.694366  0.304540  1
  Fe  Fe16  1  0.940767  0.194366  0.304540  1
  Fe  Fe17  1  0.566843  0.570083  0.350697  1
  Fe  Fe18  1  0.066843  0.070083  0.350697  1
  Fe  Fe19  1  0.983491  0.486394  0.383005  1
  Fe  Fe20  1  0.483491  0.986394  0.383005  1
  Fe  Fe21  1  0.733491  0.736394  0.383005  1
  Fe  Fe22  1  0.233491  0.236394  0.383005  1
  Fe  Fe23  1  0.316843  0.820083  0.350697  1
  Fe  Fe24  1  0.816843  0.320083  0.350697  1
  Fe  Fe25  1  0.441436  0.694076  0.397962  1
  Fe  Fe26  1  0.941436  0.194076  0.397962  1
  Fe  Fe27  1  0.025768  0.778348  0.366647  1
  Fe  Fe28  1  0.525768  0.278348  0.366647  1
  Fe  Fe29  1  0.691436  0.444076  0.397962  1
  Fe  Fe30  1  0.191436  0.944076  0.397962  1
  Fe  Fe31  1  0.275768  0.528348  0.366647  1
  Fe  Fe32  1  0.775768  0.028348  0.366647  1
  Fe  Fe33  1  0.399671  0.401905  0.413919  1
  Fe  Fe34  1  0.899671  0.901905  0.413919  1
  Fe  Fe35  1  0.815237  0.317262  0.445204  1
  Fe  Fe36  1  0.315237  0.817262  0.445204  1
  Fe  Fe37  1  0.565237  0.567262  0.445204  1
  Fe  Fe38  1  0.065237  0.067262  0.445204  1
  Fe  Fe39  1  0.149671  0.651905  0.413919  1
  Fe  Fe40  1  0.649671  0.151905  0.413919  1
  Fe  Fe41  1  0.273245  0.525001  0.461101  1
  Fe  Fe42  1  0.773245  0.025001  0.461101  1
  Fe  Fe43  1  0.857353  0.609592  0.429846  1
  Fe  Fe44  1  0.357353  0.109592  0.429846  1
  Fe  Fe45  1  0.523245  0.275001  0.461101  1
  Fe  Fe46  1  0.023245  0.775001  0.461101  1
  Fe  Fe47  1  0.107353  0.359592  0.429846  1
  Fe  Fe48  1  0.607353  0.859592  0.429846  1
  Fe  Fe49  1  0.231026  0.232663  0.476823  1
  Fe  Fe50  1  0.731026  0.732663  0.476823  1
  Fe  Fe51  1  0.646828  0.148051  0.508268  1
  Fe  Fe52  1  0.146828  0.648051  0.508268  1
  Fe  Fe53  1  0.396828  0.398051  0.508268  1
  Fe  Fe54  1  0.896828  0.898051  0.508268  1
  Fe  Fe55  1  0.981026  0.482663  0.476823  1
  Fe  Fe56  1  0.481026  0.982663  0.476823  1
  Fe  Fe57  1  0.104674  0.355716  0.523839  1
  Fe  Fe58  1  0.604674  0.855716  0.523839  1
  Fe  Fe59  1  0.688872  0.440329  0.492394  1
  Fe  Fe60  1  0.188872  0.940329  0.492394  1
  Fe  Fe61  1  0.354674  0.105716  0.523839  1
  Fe  Fe62  1  0.854674  0.605716  0.523839  1
  Fe  Fe63  1  0.938872  0.190329  0.492394  1
  Fe  Fe64  1  0.438872  0.690329  0.492394  1
  Fe  Fe65  1  0.062454  0.063378  0.539561  1
  Fe  Fe66  1  0.562454  0.563378  0.539561  1
  Fe  Fe67  1  0.478346  0.978787  0.570816  1
  Fe  Fe68  1  0.978346  0.478787  0.570816  1
  Fe  Fe69  1  0.228346  0.228787  0.570816  1
  Fe  Fe70  1  0.728346  0.728787  0.570816  1
  Fe  Fe71  1  0.812454  0.313378  0.539561  1
  Fe  Fe72  1  0.312454  0.813378  0.539561  1
  Fe  Fe73  1  0.936029  0.186474  0.586743  1
  Fe  Fe74  1  0.436029  0.686474  0.586743  1
  Fe  Fe75  1  0.520463  0.271118  0.555458  1
  Fe  Fe76  1  0.020463  0.771118  0.555458  1
  Fe  Fe77  1  0.186029  0.936474  0.586743  1
  Fe  Fe78  1  0.686029  0.436474  0.586743  1
  Fe  Fe79  1  0.770463  0.021118  0.555458  1
  Fe  Fe80  1  0.270463  0.521118  0.555458  1
  Fe  Fe81  1  0.894264  0.894303  0.602700  1
  Fe  Fe82  1  0.394264  0.394303  0.602700  1
  Fe  Fe83  1  0.309932  0.810032  0.634014  1
  Fe  Fe84  1  0.809932  0.310032  0.634014  1
  Fe  Fe85  1  0.059932  0.060032  0.634014  1
  Fe  Fe86  1  0.559932  0.560032  0.634014  1
  Fe  Fe87  1  0.644264  0.144303  0.602700  1
  Fe  Fe88  1  0.144264  0.644303  0.602700  1
  Fe  Fe89  1  0.768857  0.018296  0.649964  1
  Fe  Fe90  1  0.268857  0.518296  0.649964  1
  Fe  Fe91  1  0.352209  0.101986  0.617657  1
  Fe  Fe92  1  0.852209  0.601986  0.617657  1
  Fe  Fe93  1  0.018857  0.768296  0.649964  1
  Fe  Fe94  1  0.518857  0.268296  0.649964  1
  Fe  Fe95  1  0.602209  0.851986  0.617657  1
  Fe  Fe96  1  0.102209  0.351986  0.617657  1
  Fe  Fe97  1  0.727713  0.726718  0.664186  1
  Fe  Fe98  1  0.227713  0.226718  0.664186  1
  Fe  Fe99  1  0.144933  0.644014  0.696121  1
  Fe  Fe100  1  0.644933  0.144014  0.696121  1
  Fe  Fe101  1  0.894933  0.894014  0.696121  1
  Fe  Fe102  1  0.394933  0.394014  0.696121  1
  Fe  Fe103  1  0.477713  0.976718  0.664186  1
  Fe  Fe104  1  0.977713  0.476718  0.664186  1
  Fe  Fe105  1  0.606736  0.854829  0.709079  1
  Fe  Fe106  1  0.106736  0.354829  0.709079  1
  Fe  Fe107  1  0.186772  0.936811  0.681147  1
  Fe  Fe108  1  0.686772  0.436811  0.681147  1
  Fe  Fe109  1  0.856736  0.604829  0.709079  1
  Fe  Fe110  1  0.356736  0.104829  0.709079  1
  Fe  Fe111  1  0.436772  0.686811  0.681147  1
  Fe  Fe112  1  0.936772  0.186811  0.681147  1
