# generated using pymatgen
data_FeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60252134
_cell_length_b   17.93509286
_cell_length_c   49.25816788
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   85.25410595
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeP
_chemical_formula_sum   'Fe96 P96'
_cell_volume   5812.99744993
_cell_formula_units_Z   96
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  0.719981  0.958842  0.326290  1
  Fe  Fe2  1  0.873203  0.309617  0.290524  1
  Fe  Fe3  1  0.810657  0.638950  0.308580  1
  Fe  Fe4  1  0.776593  0.112248  0.306393  1
  Fe  Fe5  1  0.708875  0.435220  0.323159  1
  Fe  Fe6  1  0.877853  0.787657  0.290079  1
  Fe  Fe7  1  0.394931  0.145182  0.282400  1
  Fe  Fe8  1  0.335648  0.468019  0.299699  1
  Fe  Fe9  1  0.253727  0.795896  0.314730  1
  Fe  Fe10  1  0.346295  0.937937  0.298194  1
  Fe  Fe11  1  0.255486  0.266013  0.315712  1
  Fe  Fe12  1  0.191248  0.594871  0.332970  1
  Fe  Fe13  1  0.503845  0.936910  0.380001  1
  Fe  Fe14  1  0.651734  0.284431  0.341361  1
  Fe  Fe15  1  0.585716  0.612345  0.358321  1
  Fe  Fe16  1  0.565357  0.083164  0.358464  1
  Fe  Fe17  1  0.495252  0.409671  0.376752  1
  Fe  Fe18  1  0.652478  0.758129  0.339146  1
  Fe  Fe19  1  0.167853  0.123839  0.331628  1
  Fe  Fe20  1  0.099808  0.452964  0.350687  1
  Fe  Fe21  1  0.030303  0.774687  0.370154  1
  Fe  Fe22  1  0.122274  0.923987  0.350227  1
  Fe  Fe23  1  0.043240  0.246914  0.368791  1
  Fe  Fe24  1  0.973379  0.571584  0.387312  1
  Fe  Fe25  1  0.285251  0.912927  0.435094  1
  Fe  Fe26  1  0.427997  0.262056  0.398661  1
  Fe  Fe27  1  0.352126  0.586307  0.418277  1
  Fe  Fe28  1  0.348056  0.060528  0.413747  1
  Fe  Fe29  1  0.274193  0.385903  0.432728  1
  Fe  Fe30  1  0.423837  0.733910  0.395987  1
  Fe  Fe31  1  0.949112  0.100277  0.388244  1
  Fe  Fe32  1  0.879147  0.425521  0.405857  1
  Fe  Fe33  1  0.806759  0.749805  0.425179  1
  Fe  Fe34  1  0.900665  0.897348  0.406422  1
  Fe  Fe35  1  0.826018  0.223207  0.424244  1
  Fe  Fe36  1  0.753268  0.548182  0.442713  1
  Fe  Fe37  1  0.063825  0.889142  0.490961  1
  Fe  Fe38  1  0.210494  0.238338  0.453535  1
  Fe  Fe39  1  0.136526  0.563278  0.472424  1
  Fe  Fe40  1  0.128141  0.037022  0.469793  1
  Fe  Fe41  1  0.054848  0.362046  0.488208  1
  Fe  Fe42  1  0.201455  0.711202  0.451620  1
  Fe  Fe43  1  0.731884  0.076175  0.443485  1
  Fe  Fe44  1  0.657728  0.401290  0.462217  1
  Fe  Fe45  1  0.585581  0.726632  0.480664  1
  Fe  Fe46  1  0.680594  0.873843  0.461519  1
  Fe  Fe47  1  0.606495  0.199127  0.480002  1
  Fe  Fe48  1  0.533024  0.524018  0.498735  1
  Fe  Fe49  1  0.843922  0.865374  0.546049  1
  Fe  Fe50  1  0.990529  0.214530  0.509462  1
  Fe  Fe51  1  0.917236  0.539554  0.527877  1
  Fe  Fe52  1  0.908851  0.013298  0.525245  1
  Fe  Fe53  1  0.834883  0.338238  0.544135  1
  Fe  Fe54  1  0.981552  0.687435  0.506709  1
  Fe  Fe55  1  0.512354  0.052558  0.498934  1
  Fe  Fe56  1  0.438882  0.377450  0.517667  1
  Fe  Fe57  1  0.364783  0.702733  0.536150  1
  Fe  Fe58  1  0.459796  0.849944  0.517006  1
  Fe  Fe59  1  0.387650  0.175286  0.535453  1
  Fe  Fe60  1  0.313493  0.500401  0.554184  1
  Fe  Fe61  1  0.621540  0.842666  0.601683  1
  Fe  Fe62  1  0.771184  0.190673  0.564942  1
  Fe  Fe63  1  0.697321  0.516048  0.583922  1
  Fe  Fe64  1  0.693251  0.990269  0.579393  1
  Fe  Fe65  1  0.617380  0.314520  0.599008  1
  Fe  Fe66  1  0.760126  0.663649  0.562576  1
  Fe  Fe67  1  0.292109  0.028394  0.554956  1
  Fe  Fe68  1  0.219359  0.353370  0.573425  1
  Fe  Fe69  1  0.144712  0.679228  0.591248  1
  Fe  Fe70  1  0.238618  0.826771  0.572491  1
  Fe  Fe71  1  0.166231  0.151055  0.591812  1
  Fe  Fe72  1  0.096265  0.476299  0.609425  1
  Fe  Fe73  1  0.392899  0.818447  0.658524  1
  Fe  Fe74  1  0.550125  0.166906  0.620917  1
  Fe  Fe75  1  0.480020  0.493412  0.639206  1
  Fe  Fe76  1  0.459661  0.964232  0.639348  1
  Fe  Fe77  1  0.393643  0.292145  0.656308  1
  Fe  Fe78  1  0.541532  0.639666  0.617669  1
  Fe  Fe79  1  0.071999  0.004993  0.610357  1
  Fe  Fe80  1  0.002137  0.329663  0.628879  1
  Fe  Fe81  1  0.923104  0.652589  0.647442  1
  Fe  Fe82  1  0.015074  0.801890  0.627515  1
  Fe  Fe83  1  0.945569  0.123612  0.646982  1
  Fe  Fe84  1  0.877525  0.452737  0.666042  1
  Fe  Fe85  1  0.167525  0.788919  0.707591  1
  Fe  Fe86  1  0.336502  0.141356  0.674511  1
  Fe  Fe87  1  0.268785  0.464328  0.691276  1
  Fe  Fe88  1  0.234721  0.937626  0.689090  1
  Fe  Fe89  1  0.172175  0.266960  0.707145  1
  Fe  Fe90  1  0.325396  0.617735  0.671380  1
  Fe  Fe91  1  0.854129  0.981705  0.664699  1
  Fe  Fe92  1  0.789891  0.310563  0.681958  1
  Fe  Fe93  1  0.699082  0.638639  0.699476  1
  Fe  Fe94  1  0.791650  0.780680  0.682940  1
  Fe  Fe95  1  0.709729  0.108557  0.697971  1
  Fe  Fe96  1  0.650446  0.431394  0.715270  1
  P  P97  1  0.065364  0.185615  0.287692  1
  P  P98  1  0.004343  0.510521  0.306613  1
  P  P99  1  0.937762  0.836571  0.330298  1
  P  P100  1  0.682669  0.909133  0.277252  1
  P  P101  1  0.581552  0.239573  0.293647  1
  P  P102  1  0.520261  0.564468  0.311850  1
  P  P103  1  0.026495  0.006284  0.308515  1
  P  P104  1  0.960383  0.336755  0.331724  1
  P  P105  1  0.116112  0.682696  0.290964  1
  P  P106  1  0.486935  0.056093  0.312119  1
  P  P107  1  0.657839  0.413372  0.274642  1
  P  P108  1  0.576283  0.736121  0.290920  1
  P  P109  1  0.849434  0.160638  0.347416  1
  P  P110  1  0.777270  0.487425  0.365328  1
  P  P111  1  0.708505  0.810466  0.385492  1
  P  P112  1  0.453216  0.880770  0.335667  1
  P  P113  1  0.371210  0.208817  0.353545  1
  P  P114  1  0.302741  0.536086  0.371594  1
  P  P115  1  0.810957  0.985633  0.368850  1
  P  P116  1  0.732134  0.310670  0.386819  1
  P  P117  1  0.892128  0.660769  0.351008  1
  P  P118  1  0.262365  0.036527  0.368520  1
  P  P119  1  0.411453  0.382824  0.331782  1
  P  P120  1  0.346342  0.710131  0.350314  1
  P  P121  1  0.630287  0.136601  0.403585  1
  P  P122  1  0.558816  0.461811  0.422057  1
  P  P123  1  0.485083  0.787256  0.441002  1
  P  P124  1  0.224113  0.860350  0.390283  1
  P  P125  1  0.146630  0.185905  0.408409  1
  P  P126  1  0.073523  0.510878  0.427015  1
  P  P127  1  0.586950  0.961270  0.424220  1
  P  P128  1  0.513147  0.286708  0.442792  1
  P  P129  1  0.657960  0.635070  0.405291  1
  P  P130  1  0.047654  0.012420  0.425130  1
  P  P131  1  0.194112  0.362274  0.387877  1
  P  P132  1  0.123456  0.686135  0.406836  1
  P  P133  1  0.410393  0.112960  0.459181  1
  P  P134  1  0.337081  0.438071  0.477863  1
  P  P135  1  0.264260  0.763597  0.496466  1
  P  P136  1  0.002712  0.836610  0.445858  1
  P  P137  1  0.928203  0.162464  0.464169  1
  P  P138  1  0.854532  0.487369  0.482661  1
  P  P139  1  0.365838  0.937556  0.479735  1
  P  P140  1  0.292293  0.262817  0.498328  1
  P  P141  1  0.440393  0.611732  0.461747  1
  P  P142  1  0.826549  0.988674  0.480622  1
  P  P143  1  0.971634  0.337700  0.443488  1
  P  P144  1  0.898257  0.662772  0.462159  1
  P  P145  1  0.190845  0.089207  0.515008  1
  P  P146  1  0.117174  0.414112  0.533501  1
  P  P147  1  0.042666  0.739966  0.551811  1
  P  P148  1  0.781117  0.812979  0.501204  1
  P  P149  1  0.708296  0.138506  0.519807  1
  P  P150  1  0.634985  0.463616  0.538488  1
  P  P151  1  0.147120  0.913804  0.535510  1
  P  P152  1  0.073743  0.238876  0.554182  1
  P  P153  1  0.218828  0.587902  0.517048  1
  P  P154  1  0.604984  0.964845  0.535922  1
  P  P155  1  0.753084  0.313759  0.499342  1
  P  P156  1  0.679539  0.639021  0.517934  1
  P  P157  1  0.971855  0.065698  0.570655  1
  P  P158  1  0.898748  0.390672  0.589260  1
  P  P159  1  0.821264  0.716226  0.607386  1
  P  P160  1  0.560294  0.789321  0.556667  1
  P  P161  1  0.486562  0.114765  0.575612  1
  P  P162  1  0.415090  0.439975  0.594085  1
  P  P163  1  0.921921  0.890441  0.590833  1
  P  P164  1  0.851265  0.214302  0.609793  1
  P  P165  1  0.997723  0.564156  0.572540  1
  P  P166  1  0.387418  0.941507  0.592379  1
  P  P167  1  0.532231  0.289868  0.554877  1
  P  P168  1  0.458427  0.615306  0.573450  1
  P  P169  1  0.742636  0.040490  0.626076  1
  P  P170  1  0.674168  0.367759  0.644124  1
  P  P171  1  0.592161  0.695806  0.662003  1
  P  P172  1  0.336873  0.766110  0.612178  1
  P  P173  1  0.268107  0.089151  0.632342  1
  P  P174  1  0.195943  0.415938  0.650253  1
  P  P175  1  0.699035  0.866445  0.647356  1
  P  P176  1  0.633924  0.193752  0.665887  1
  P  P177  1  0.783013  0.540049  0.629150  1
  P  P178  1  0.153249  0.915808  0.646662  1
  P  P179  1  0.313243  0.265906  0.610851  1
  P  P180  1  0.234420  0.590943  0.628819  1
  P  P181  1  0.525116  0.012108  0.685820  1
  P  P182  1  0.463825  0.337003  0.704023  1
  P  P183  1  0.362708  0.667443  0.720418  1
  P  P184  1  0.107616  0.740005  0.667372  1
  P  P185  1  0.041034  0.066056  0.691056  1
  P  P186  1  0.980013  0.390961  0.709978  1
  P  P187  1  0.469094  0.840455  0.706749  1
  P  P188  1  0.387538  0.163205  0.723027  1
  P  P189  1  0.558442  0.520484  0.685551  1
  P  P190  1  0.929265  0.893880  0.706706  1
  P  P191  1  0.084994  0.239821  0.665946  1
  P  P192  1  0.018882  0.570292  0.689155  1
