# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23953762
_cell_length_b   11.32969298
_cell_length_c   46.47834342
_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   Fe78
_cell_volume   2232.47844935
_cell_formula_units_Z   78
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  0.751157  0.511404  0.310299  1
  Fe  Fe2  1  0.751157  0.302343  0.288804  1
  Fe  Fe3  1  0.751157  0.906417  0.299660  1
  Fe  Fe4  1  0.251157  0.382907  0.313413  1
  Fe  Fe5  1  0.251157  0.175530  0.292220  1
  Fe  Fe6  1  0.251157  0.779907  0.303217  1
  Fe  Fe7  1  0.751157  0.328774  0.343023  1
  Fe  Fe8  1  0.751157  0.118063  0.320520  1
  Fe  Fe9  1  0.751157  0.723111  0.331592  1
  Fe  Fe10  1  0.251157  0.198076  0.346610  1
  Fe  Fe11  1  0.251157  0.988273  0.324151  1
  Fe  Fe12  1  0.251157  0.592955  0.335184  1
  Fe  Fe13  1  0.751157  0.144907  0.376220  1
  Fe  Fe14  1  0.751157  0.934309  0.353937  1
  Fe  Fe15  1  0.751157  0.540076  0.365060  1
  Fe  Fe16  1  0.251157  0.013489  0.379876  1
  Fe  Fe17  1  0.251157  0.803224  0.357609  1
  Fe  Fe18  1  0.251157  0.408825  0.368746  1
  Fe  Fe19  1  0.751157  0.961023  0.409607  1
  Fe  Fe20  1  0.751157  0.750528  0.387281  1
  Fe  Fe21  1  0.751157  0.355851  0.398507  1
  Fe  Fe22  1  0.251157  0.829310  0.413306  1
  Fe  Fe23  1  0.251157  0.618943  0.390971  1
  Fe  Fe24  1  0.251157  0.224190  0.402187  1
  Fe  Fe25  1  0.751157  0.776950  0.442999  1
  Fe  Fe26  1  0.751157  0.566478  0.420719  1
  Fe  Fe27  1  0.751157  0.171658  0.431881  1
  Fe  Fe28  1  0.251157  0.645157  0.446716  1
  Fe  Fe29  1  0.251157  0.434725  0.424453  1
  Fe  Fe30  1  0.251157  0.039877  0.435578  1
  Fe  Fe31  1  0.751157  0.592800  0.476416  1
  Fe  Fe32  1  0.751157  0.382272  0.454153  1
  Fe  Fe33  1  0.751157  0.987496  0.465281  1
  Fe  Fe34  1  0.251157  0.460980  0.480147  1
  Fe  Fe35  1  0.251157  0.250449  0.457867  1
  Fe  Fe36  1  0.251157  0.855681  0.469001  1
  Fe  Fe37  1  0.751157  0.408606  0.509840  1
  Fe  Fe38  1  0.751157  0.198058  0.487559  1
  Fe  Fe39  1  0.751157  0.803324  0.498696  1
  Fe  Fe40  1  0.251157  0.276771  0.513556  1
  Fe  Fe41  1  0.251157  0.066223  0.491275  1
  Fe  Fe42  1  0.251157  0.671504  0.502419  1
  Fe  Fe43  1  0.751157  0.224380  0.543248  1
  Fe  Fe44  1  0.751157  0.013849  0.520967  1
  Fe  Fe45  1  0.751157  0.619148  0.532113  1
  Fe  Fe46  1  0.251157  0.092556  0.546962  1
  Fe  Fe47  1  0.251157  0.882029  0.524699  1
  Fe  Fe48  1  0.251157  0.487333  0.535833  1
  Fe  Fe49  1  0.751157  0.040104  0.576662  1
  Fe  Fe50  1  0.751157  0.829671  0.554398  1
  Fe  Fe51  1  0.751157  0.434951  0.565536  1
  Fe  Fe52  1  0.251157  0.908351  0.580396  1
  Fe  Fe53  1  0.251157  0.697879  0.558115  1
  Fe  Fe54  1  0.251157  0.303170  0.569234  1
  Fe  Fe55  1  0.751157  0.855885  0.610144  1
  Fe  Fe56  1  0.751157  0.645519  0.587809  1
  Fe  Fe57  1  0.751157  0.250639  0.598927  1
  Fe  Fe58  1  0.251157  0.724301  0.613834  1
  Fe  Fe59  1  0.251157  0.513806  0.591507  1
  Fe  Fe60  1  0.251157  0.118978  0.602608  1
  Fe  Fe61  1  0.751157  0.671605  0.643505  1
  Fe  Fe62  1  0.751157  0.461340  0.621239  1
  Fe  Fe63  1  0.751157  0.066004  0.632368  1
  Fe  Fe64  1  0.251157  0.540520  0.647178  1
  Fe  Fe65  1  0.251157  0.329921  0.624894  1
  Fe  Fe66  1  0.251157  0.934753  0.636055  1
  Fe  Fe67  1  0.751157  0.486555  0.676964  1
  Fe  Fe68  1  0.751157  0.276753  0.654505  1
  Fe  Fe69  1  0.751157  0.881873  0.665930  1
  Fe  Fe70  1  0.251157  0.356766  0.680595  1
  Fe  Fe71  1  0.251157  0.146055  0.658091  1
  Fe  Fe72  1  0.251157  0.751718  0.669523  1
  Fe  Fe73  1  0.751157  0.299299  0.708894  1
  Fe  Fe74  1  0.751157  0.091922  0.687701  1
  Fe  Fe75  1  0.751157  0.694921  0.697897  1
  Fe  Fe76  1  0.251157  0.172485  0.712311  1
  Fe  Fe77  1  0.251157  0.963425  0.690816  1
  Fe  Fe78  1  0.251157  0.568412  0.701455  1
