# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59024963
_cell_length_b   8.51973851
_cell_length_c   49.45548287
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe60 C20'
_cell_volume   1934.09149722
_cell_formula_units_Z   20
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  0.926459  0.389709  0.374515  1
  Fe  Fe2  1  0.083777  0.746119  0.360122  1
  Fe  Fe3  1  0.349233  0.103641  0.319786  1
  Fe  Fe4  1  0.867299  0.234768  0.328819  1
  Fe  Fe5  1  0.118405  0.551466  0.327050  1
  Fe  Fe6  1  0.856005  0.925873  0.318617  1
  Fe  Fe7  1  0.128664  0.074554  0.366263  1
  Fe  Fe8  1  0.576055  0.960805  0.356953  1
  Fe  Fe9  1  0.409323  0.336238  0.341943  1
  Fe  Fe10  1  0.605396  0.638877  0.352108  1
  Fe  Fe11  1  0.625011  0.478601  0.303784  1
  Fe  Fe12  1  0.394491  0.787279  0.312498  1
  Fe  Fe13  1  0.921006  0.075104  0.454391  1
  Fe  Fe14  1  0.079987  0.444733  0.439714  1
  Fe  Fe15  1  0.361281  0.791600  0.397724  1
  Fe  Fe16  1  0.879412  0.926344  0.406151  1
  Fe  Fe17  1  0.148006  0.236954  0.413411  1
  Fe  Fe18  1  0.858366  0.611933  0.398313  1
  Fe  Fe19  1  0.125319  0.763888  0.445131  1
  Fe  Fe20  1  0.583871  0.653791  0.435712  1
  Fe  Fe21  1  0.423009  0.017376  0.420306  1
  Fe  Fe22  1  0.631425  0.332587  0.430412  1
  Fe  Fe23  1  0.651341  0.171524  0.382988  1
  Fe  Fe24  1  0.389304  0.477940  0.390728  1
  Fe  Fe25  1  0.932757  0.737874  0.532089  1
  Fe  Fe26  1  0.076788  0.137340  0.519981  1
  Fe  Fe27  1  0.355022  0.481463  0.477240  1
  Fe  Fe28  1  0.896972  0.620831  0.484168  1
  Fe  Fe29  1  0.145407  0.929789  0.491926  1
  Fe  Fe30  1  0.851028  0.300672  0.476938  1
  Fe  Fe31  1  0.077812  0.443033  0.523732  1
  Fe  Fe32  1  0.570445  0.308500  0.516578  1
  Fe  Fe33  1  0.426878  0.707042  0.502102  1
  Fe  Fe34  1  0.618134  0.017611  0.509813  1
  Fe  Fe35  1  0.647445  0.859688  0.462649  1
  Fe  Fe36  1  0.376620  0.170606  0.468458  1
  Fe  Fe37  1  0.937800  0.366954  0.614775  1
  Fe  Fe38  1  0.070492  0.773075  0.602442  1
  Fe  Fe39  1  0.370593  0.115719  0.560863  1
  Fe  Fe40  1  0.931008  0.266889  0.566616  1
  Fe  Fe41  1  0.138871  0.565828  0.570755  1
  Fe  Fe42  1  0.861063  0.963437  0.558156  1
  Fe  Fe43  1  0.077121  0.070757  0.607185  1
  Fe  Fe44  1  0.564043  0.931508  0.599777  1
  Fe  Fe45  1  0.438349  0.341848  0.587662  1
  Fe  Fe46  1  0.577462  0.639251  0.594654  1
  Fe  Fe47  1  0.638720  0.516323  0.547236  1
  Fe  Fe48  1  0.410944  0.821927  0.550735  1
  Fe  Fe49  1  0.939735  0.994033  0.698051  1
  Fe  Fe50  1  0.061902  0.401936  0.686243  1
  Fe  Fe51  1  0.367826  0.740616  0.643972  1
  Fe  Fe52  1  0.929802  0.891858  0.649594  1
  Fe  Fe53  1  0.140989  0.192949  0.655283  1
  Fe  Fe54  1  0.867004  0.590931  0.641795  1
  Fe  Fe55  1  0.059732  0.710102  0.687803  1
  Fe  Fe56  1  0.568776  0.560156  0.683522  1
  Fe  Fe57  1  0.436708  0.967844  0.670755  1
  Fe  Fe58  1  0.589434  0.267448  0.678047  1
  Fe  Fe59  1  0.639647  0.140257  0.630421  1
  Fe  Fe60  1  0.426688  0.442267  0.635921  1
  C  C61  1  0.284440  0.273934  0.377245  1
  C  C62  1  0.774325  0.445635  0.339633  1
  C  C63  1  0.710162  0.108253  0.300136  1
  C  C64  1  0.213137  0.921270  0.338834  1
  C  C65  1  0.283869  0.963344  0.455722  1
  C  C66  1  0.782744  0.132394  0.419251  1
  C  C67  1  0.724625  0.791896  0.378444  1
  C  C68  1  0.221345  0.613137  0.417630  1
  C  C69  1  0.291056  0.623561  0.535954  1
  C  C70  1  0.785870  0.821351  0.498710  1
  C  C71  1  0.718394  0.484300  0.458045  1
  C  C72  1  0.213347  0.300549  0.496357  1
  C  C73  1  0.289908  0.249321  0.620299  1
  C  C74  1  0.790542  0.459465  0.582084  1
  C  C75  1  0.719350  0.147954  0.540101  1
  C  C76  1  0.211765  0.934955  0.578775  1
  C  C77  1  0.290473  0.874943  0.703446  1
  C  C78  1  0.790411  0.084227  0.665247  1
  C  C79  1  0.717228  0.772011  0.623272  1
  C  C80  1  0.215970  0.560483  0.662597  1
