# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04264169
_cell_length_b   8.99162797
_cell_length_c   47.19504128
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe66
_cell_volume   1672.09809869
_cell_formula_units_Z   66
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  0.118554  0.819431  0.281057  1
  Fe  Fe2  1  0.274306  0.131548  0.294784  1
  Fe  Fe3  1  0.430514  0.444127  0.308961  1
  Fe  Fe4  1  0.538080  0.657902  0.275239  1
  Fe  Fe5  1  0.695535  0.973765  0.287916  1
  Fe  Fe6  1  0.853456  0.289980  0.301251  1
  Fe  Fe7  1  0.590181  0.763376  0.322886  1
  Fe  Fe8  1  0.747843  0.078886  0.336353  1
  Fe  Fe9  1  0.905179  0.393694  0.350131  1
  Fe  Fe10  1  0.010335  0.603650  0.314564  1
  Fe  Fe11  1  0.168844  0.920794  0.329559  1
  Fe  Fe12  1  0.325943  0.235162  0.343464  1
  Fe  Fe13  1  0.062609  0.708628  0.363848  1
  Fe  Fe14  1  0.220713  0.024950  0.378157  1
  Fe  Fe15  1  0.378595  0.340830  0.391968  1
  Fe  Fe16  1  0.483952  0.551265  0.357106  1
  Fe  Fe17  1  0.642010  0.867482  0.371226  1
  Fe  Fe18  1  0.799718  0.183021  0.385037  1
  Fe  Fe19  1  0.536221  0.656185  0.405785  1
  Fe  Fe20  1  0.694094  0.972042  0.419800  1
  Fe  Fe21  1  0.851939  0.287842  0.433657  1
  Fe  Fe22  1  0.957437  0.498566  0.398831  1
  Fe  Fe23  1  0.115018  0.813834  0.412713  1
  Fe  Fe24  1  0.273024  0.129958  0.426730  1
  Fe  Fe25  1  0.009645  0.603362  0.447525  1
  Fe  Fe26  1  0.167386  0.918954  0.461418  1
  Fe  Fe27  1  0.325243  0.234779  0.475354  1
  Fe  Fe28  1  0.430804  0.445626  0.440601  1
  Fe  Fe29  1  0.588493  0.761114  0.454475  1
  Fe  Fe30  1  0.746339  0.076915  0.468409  1
  Fe  Fe31  1  0.483034  0.550469  0.489258  1
  Fe  Fe32  1  0.640785  0.866081  0.503146  1
  Fe  Fe33  1  0.798563  0.181746  0.517046  1
  Fe  Fe34  1  0.904138  0.392622  0.482298  1
  Fe  Fe35  1  0.061916  0.708287  0.496197  1
  Fe  Fe36  1  0.219667  0.023899  0.510086  1
  Fe  Fe37  1  0.956362  0.497453  0.530934  1
  Fe  Fe38  1  0.114208  0.813254  0.544868  1
  Fe  Fe39  1  0.271898  0.128743  0.558743  1
  Fe  Fe40  1  0.377458  0.339590  0.523990  1
  Fe  Fe41  1  0.535316  0.655415  0.537925  1
  Fe  Fe42  1  0.693057  0.971006  0.551819  1
  Fe  Fe43  1  0.429677  0.444410  0.572614  1
  Fe  Fe44  1  0.587684  0.760534  0.586630  1
  Fe  Fe45  1  0.745264  0.075803  0.600513  1
  Fe  Fe46  1  0.850762  0.286526  0.565686  1
  Fe  Fe47  1  0.008607  0.602326  0.579544  1
  Fe  Fe48  1  0.166481  0.918183  0.593558  1
  Fe  Fe49  1  0.902983  0.391347  0.614306  1
  Fe  Fe50  1  0.060691  0.706887  0.628117  1
  Fe  Fe51  1  0.218749  0.023104  0.642238  1
  Fe  Fe52  1  0.324106  0.233538  0.607375  1
  Fe  Fe53  1  0.481988  0.549419  0.621186  1
  Fe  Fe54  1  0.640092  0.865741  0.635496  1
  Fe  Fe55  1  0.376758  0.339206  0.655880  1
  Fe  Fe56  1  0.533858  0.653575  0.669785  1
  Fe  Fe57  1  0.692366  0.970718  0.684780  1
  Fe  Fe58  1  0.797522  0.180674  0.649212  1
  Fe  Fe59  1  0.954858  0.495482  0.662990  1
  Fe  Fe60  1  0.112520  0.810992  0.676458  1
  Fe  Fe61  1  0.849245  0.284389  0.698093  1
  Fe  Fe62  1  0.007167  0.600604  0.711427  1
  Fe  Fe63  1  0.164621  0.916466  0.724105  1
  Fe  Fe64  1  0.272187  0.130242  0.690383  1
  Fe  Fe65  1  0.428395  0.442820  0.704559  1
  Fe  Fe66  1  0.584147  0.754937  0.718286  1
