# generated using pymatgen
data_Fe3P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36960159
_cell_length_b   13.05517361
_cell_length_c   52.29179016
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3P
_chemical_formula_sum   'Fe96 P32'
_cell_volume   2983.03261949
_cell_formula_units_Z   32
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  1.001931  0.834865  0.298112  1
  Fe  Fe2  1  0.497311  0.800550  0.333595  1
  Fe  Fe3  1  0.497164  0.698052  0.290726  1
  Fe  Fe4  1  0.007984  0.661670  0.323387  1
  Fe  Fe5  1  0.745619  0.527230  0.297244  1
  Fe  Fe6  1  0.747426  0.820897  0.254656  1
  Fe  Fe7  1  0.761529  0.690999  0.366999  1
  Fe  Fe8  1  0.743789  0.973913  0.325187  1
  Fe  Fe9  1  0.271990  0.988626  0.351709  1
  Fe  Fe10  1  0.235105  0.588345  0.370961  1
  Fe  Fe11  1  0.237245  0.924219  0.253434  1
  Fe  Fe12  1  0.270874  0.508644  0.270534  1
  Fe  Fe13  1  0.501931  0.334865  0.298112  1
  Fe  Fe14  1  0.997311  0.300550  0.333595  1
  Fe  Fe15  1  0.997164  0.198052  0.290726  1
  Fe  Fe16  1  0.507984  0.161670  0.323387  1
  Fe  Fe17  1  0.245619  0.027230  0.297244  1
  Fe  Fe18  1  0.247426  0.320897  0.254656  1
  Fe  Fe19  1  0.261529  0.190999  0.366999  1
  Fe  Fe20  1  0.243789  0.473913  0.325187  1
  Fe  Fe21  1  0.771990  0.488626  0.351709  1
  Fe  Fe22  1  0.735105  0.088345  0.370961  1
  Fe  Fe23  1  0.737245  0.424219  0.253434  1
  Fe  Fe24  1  0.770874  0.008644  0.270534  1
  Fe  Fe25  1  0.007837  0.337750  0.423423  1
  Fe  Fe26  1  0.498717  0.300913  0.458355  1
  Fe  Fe27  1  0.498638  0.197853  0.414208  1
  Fe  Fe28  1  0.007989  0.161071  0.449138  1
  Fe  Fe29  1  0.746278  0.025918  0.421714  1
  Fe  Fe30  1  0.759957  0.307716  0.380453  1
  Fe  Fe31  1  0.760538  0.191119  0.492150  1
  Fe  Fe32  1  0.746141  0.472999  0.450854  1
  Fe  Fe33  1  0.271588  0.488004  0.476582  1
  Fe  Fe34  1  0.235268  0.088265  0.495916  1
  Fe  Fe35  1  0.234583  0.410800  0.376651  1
  Fe  Fe36  1  0.271168  0.010926  0.396094  1
  Fe  Fe37  1  0.507837  0.837750  0.423423  1
  Fe  Fe38  1  0.998717  0.800913  0.458355  1
  Fe  Fe39  1  0.998638  0.697853  0.414208  1
  Fe  Fe40  1  0.507989  0.661071  0.449138  1
  Fe  Fe41  1  0.246278  0.525918  0.421714  1
  Fe  Fe42  1  0.259957  0.807716  0.380453  1
  Fe  Fe43  1  0.260538  0.691119  0.492150  1
  Fe  Fe44  1  0.246141  0.972999  0.450854  1
  Fe  Fe45  1  0.771588  0.988004  0.476582  1
  Fe  Fe46  1  0.735268  0.588265  0.495916  1
  Fe  Fe47  1  0.734583  0.910800  0.376651  1
  Fe  Fe48  1  0.771168  0.510926  0.396094  1
  Fe  Fe49  1  0.007989  0.837825  0.548400  1
  Fe  Fe50  1  0.498638  0.801042  0.583329  1
  Fe  Fe51  1  0.498717  0.697983  0.539183  1
  Fe  Fe52  1  0.007837  0.661146  0.574114  1
  Fe  Fe53  1  0.746141  0.525896  0.546684  1
  Fe  Fe54  1  0.760538  0.807776  0.505387  1
  Fe  Fe55  1  0.759957  0.691179  0.617084  1
  Fe  Fe56  1  0.746278  0.972978  0.575823  1
  Fe  Fe57  1  0.271168  0.987970  0.601444  1
  Fe  Fe58  1  0.234583  0.588095  0.620887  1
  Fe  Fe59  1  0.235268  0.910630  0.501621  1
  Fe  Fe60  1  0.271588  0.510891  0.520956  1
  Fe  Fe61  1  0.507989  0.337825  0.548400  1
  Fe  Fe62  1  0.998638  0.301042  0.583329  1
  Fe  Fe63  1  0.998717  0.197983  0.539183  1
  Fe  Fe64  1  0.507837  0.161146  0.574114  1
  Fe  Fe65  1  0.246141  0.025896  0.546684  1
  Fe  Fe66  1  0.260538  0.307776  0.505387  1
  Fe  Fe67  1  0.259957  0.191179  0.617084  1
  Fe  Fe68  1  0.246278  0.472978  0.575823  1
  Fe  Fe69  1  0.771168  0.487970  0.601444  1
  Fe  Fe70  1  0.734583  0.088095  0.620887  1
  Fe  Fe71  1  0.735268  0.410630  0.501621  1
  Fe  Fe72  1  0.771588  0.010891  0.520956  1
  Fe  Fe73  1  0.007984  0.337226  0.674150  1
  Fe  Fe74  1  0.497164  0.300843  0.706812  1
  Fe  Fe75  1  0.497311  0.198345  0.663942  1
  Fe  Fe76  1  1.001931  0.164030  0.699425  1
  Fe  Fe77  1  0.743789  0.024982  0.672350  1
  Fe  Fe78  1  0.761529  0.307897  0.630538  1
  Fe  Fe79  1  0.747426  0.177999  0.742882  1
  Fe  Fe80  1  0.745619  0.471666  0.700293  1
  Fe  Fe81  1  0.270874  0.490251  0.727003  1
  Fe  Fe82  1  0.237245  0.074676  0.744104  1
  Fe  Fe83  1  0.235105  0.410551  0.626576  1
  Fe  Fe84  1  0.271990  0.010270  0.645828  1
  Fe  Fe85  1  0.507984  0.837226  0.674150  1
  Fe  Fe86  1  0.997164  0.800843  0.706812  1
  Fe  Fe87  1  0.997311  0.698345  0.663942  1
  Fe  Fe88  1  0.501931  0.664030  0.699425  1
  Fe  Fe89  1  0.243789  0.524982  0.672350  1
  Fe  Fe90  1  0.261529  0.807897  0.630538  1
  Fe  Fe91  1  0.247426  0.677999  0.742882  1
  Fe  Fe92  1  0.245619  0.971666  0.700293  1
  Fe  Fe93  1  0.770874  0.990251  0.727003  1
  Fe  Fe94  1  0.737245  0.574676  0.744104  1
  Fe  Fe95  1  0.735105  0.910551  0.626576  1
  Fe  Fe96  1  0.771990  0.510270  0.645828  1
  P  P97  1  0.505057  0.620711  0.331400  1
  P  P98  1  0.004230  0.671554  0.276321  1
  P  P99  1  0.999914  0.830107  0.343517  1
  P  P100  1  0.499330  0.876706  0.292281  1
  P  P101  1  0.005057  0.120711  0.331400  1
  P  P102  1  0.504230  0.171554  0.276321  1
  P  P103  1  0.499914  0.330107  0.343517  1
  P  P104  1  0.999330  0.376706  0.292281  1
  P  P105  1  0.505628  0.121042  0.456261  1
  P  P106  1  1.001330  0.169689  0.404126  1
  P  P107  1  1.001177  0.329360  0.468385  1
  P  P108  1  0.505334  0.377758  0.416323  1
  P  P109  1  0.005628  0.621042  0.456261  1
  P  P110  1  0.501330  0.669689  0.404126  1
  P  P111  1  0.501177  0.829360  0.468385  1
  P  P112  1  0.005334  0.877758  0.416323  1
  P  P113  1  0.505334  0.621137  0.581214  1
  P  P114  1  1.001177  0.669535  0.529152  1
  P  P115  1  1.001330  0.829206  0.593411  1
  P  P116  1  0.505628  0.877853  0.541277  1
  P  P117  1  0.005334  0.121137  0.581214  1
  P  P118  1  0.501177  0.169535  0.529152  1
  P  P119  1  0.501330  0.329206  0.593411  1
  P  P120  1  0.005628  0.377853  0.541277  1
  P  P121  1  0.499330  0.122189  0.705256  1
  P  P122  1  0.999914  0.168788  0.654020  1
  P  P123  1  0.004230  0.327341  0.721216  1
  P  P124  1  0.505057  0.378184  0.666138  1
  P  P125  1  0.999330  0.622189  0.705256  1
  P  P126  1  0.499914  0.668788  0.654020  1
  P  P127  1  0.504230  0.827341  0.721216  1
  P  P128  1  0.005057  0.878184  0.666138  1
