# generated using pymatgen
data_Fe4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.80671199
_cell_length_b   12.05517959
_cell_length_c   47.15024443
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4C
_chemical_formula_sum   'Fe72 C18'
_cell_volume   2163.75285066
_cell_formula_units_Z   18
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  0.777629  0.200928  0.299839  1
  Fe  Fe2  1  0.723844  0.902750  0.272751  1
  Fe  Fe3  1  0.772030  0.500686  0.323643  1
  Fe  Fe4  1  0.235848  0.155390  0.333115  1
  Fe  Fe5  1  0.230339  0.855534  0.308532  1
  Fe  Fe6  1  0.233720  0.557807  0.284464  1
  Fe  Fe7  1  0.207600  0.038898  0.285946  1
  Fe  Fe8  1  0.236098  0.637841  0.335699  1
  Fe  Fe9  1  0.238870  0.340369  0.310477  1
  Fe  Fe10  1  0.763074  0.996374  0.319275  1
  Fe  Fe11  1  0.775048  0.693846  0.294767  1
  Fe  Fe12  1  0.774380  0.293341  0.345458  1
  Fe  Fe13  1  0.771889  0.101215  0.375677  1
  Fe  Fe14  1  0.775968  0.802178  0.350285  1
  Fe  Fe15  1  0.773874  0.400736  0.401119  1
  Fe  Fe16  1  0.231672  0.055618  0.410889  1
  Fe  Fe17  1  0.232249  0.755613  0.385336  1
  Fe  Fe18  1  0.234975  0.455106  0.358860  1
  Fe  Fe19  1  0.229676  0.939103  0.361968  1
  Fe  Fe20  1  0.232641  0.538209  0.412915  1
  Fe  Fe21  1  0.232945  0.239033  0.387368  1
  Fe  Fe22  1  0.772006  0.892958  0.397042  1
  Fe  Fe23  1  0.774424  0.592523  0.371143  1
  Fe  Fe24  1  0.772745  0.193228  0.422532  1
  Fe  Fe25  1  0.772854  0.001330  0.452606  1
  Fe  Fe26  1  0.772503  0.700906  0.426699  1
  Fe  Fe27  1  0.772875  0.301086  0.478185  1
  Fe  Fe28  1  0.231900  0.955872  0.487784  1
  Fe  Fe29  1  0.232693  0.655607  0.461928  1
  Fe  Fe30  1  0.232736  0.355489  0.436277  1
  Fe  Fe31  1  0.232452  0.838199  0.438616  1
  Fe  Fe32  1  0.232312  0.438697  0.489911  1
  Fe  Fe33  1  0.232467  0.138865  0.464403  1
  Fe  Fe34  1  0.772574  0.793001  0.473870  1
  Fe  Fe35  1  0.773060  0.493013  0.448108  1
  Fe  Fe36  1  0.772469  0.093311  0.499577  1
  Fe  Fe37  1  0.772756  0.901497  0.529405  1
  Fe  Fe38  1  0.772588  0.601105  0.503716  1
  Fe  Fe39  1  0.772823  0.201211  0.555215  1
  Fe  Fe40  1  0.232564  0.856397  0.564675  1
  Fe  Fe41  1  0.232419  0.555436  0.538884  1
  Fe  Fe42  1  0.232167  0.255542  0.513332  1
  Fe  Fe43  1  0.231840  0.738541  0.515476  1
  Fe  Fe44  1  0.232606  0.338829  0.567034  1
  Fe  Fe45  1  0.232644  0.038797  0.541408  1
  Fe  Fe46  1  0.772925  0.692942  0.550647  1
  Fe  Fe47  1  0.772977  0.393146  0.525065  1
  Fe  Fe48  1  0.771956  0.993669  0.576662  1
  Fe  Fe49  1  0.772635  0.801784  0.606134  1
  Fe  Fe50  1  0.772230  0.500945  0.580732  1
  Fe  Fe51  1  0.773380  0.101600  0.632309  1
  Fe  Fe52  1  0.231315  0.755563  0.641242  1
  Fe  Fe53  1  0.232293  0.454890  0.615834  1
  Fe  Fe54  1  0.232093  0.156106  0.590398  1
  Fe  Fe55  1  0.231610  0.638731  0.592226  1
  Fe  Fe56  1  0.233221  0.239201  0.644437  1
  Fe  Fe57  1  0.232201  0.938754  0.618062  1
  Fe  Fe58  1  0.772998  0.592766  0.627362  1
  Fe  Fe59  1  0.772938  0.293694  0.602219  1
  Fe  Fe60  1  0.774923  0.892579  0.653146  1
  Fe  Fe61  1  0.773713  0.699872  0.682955  1
  Fe  Fe62  1  0.770712  0.401172  0.658058  1
  Fe  Fe63  1  0.773154  0.001377  0.708625  1
  Fe  Fe64  1  0.250177  0.644956  0.718022  1
  Fe  Fe65  1  0.229024  0.353516  0.692581  1
  Fe  Fe66  1  0.235045  0.056089  0.667733  1
  Fe  Fe67  1  0.230129  0.539402  0.669292  1
  Fe  Fe68  1  0.227128  0.136860  0.718761  1
  Fe  Fe69  1  0.233156  0.837456  0.694981  1
  Fe  Fe70  1  0.738546  0.498189  0.705740  1
  Fe  Fe71  1  0.765468  0.193824  0.679873  1
  Fe  Fe72  1  0.746595  0.789297  0.729802  1
  C  C73  1  0.491418  0.152070  0.268709  1
  C  C74  1  0.504876  0.748228  0.322585  1
  C  C75  1  0.508441  0.446386  0.295662  1
  C  C76  1  0.500413  0.047245  0.347945  1
  C  C77  1  0.502917  0.646505  0.398888  1
  C  C78  1  0.503672  0.347099  0.373262  1
  C  C79  1  0.502141  0.947186  0.424845  1
  C  C80  1  0.502550  0.547057  0.475897  1
  C  C81  1  0.502657  0.247187  0.450360  1
  C  C82  1  0.502148  0.847230  0.501646  1
  C  C83  1  0.502531  0.446998  0.552880  1
  C  C84  1  0.502399  0.147299  0.527403  1
  C  C85  1  0.502347  0.747319  0.578387  1
  C  C86  1  0.502741  0.347108  0.630093  1
  C  C87  1  0.502356  0.047946  0.604491  1
  C  C88  1  0.502041  0.647064  0.655056  1
  C  C89  1  0.500822  0.248726  0.707713  1
  C  C90  1  0.503749  0.945826  0.680933  1
