# generated using pymatgen
data_Sc29Fe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.35756071
_cell_length_b   14.35756071
_cell_length_c   14.35756071
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc29Fe6
_chemical_formula_sum   'Sc116 Fe24'
_cell_volume   2959.66109727
_cell_formula_units_Z   4
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
  Sc  Sc0  1  0.00000000  0.00000000  0.00000000  1
  Sc  Sc1  1  0.50000000  0.50000000  0.50000000  1
  Sc  Sc2  1  0.37507000  0.00000000  0.00000000  1
  Sc  Sc3  1  0.00000000  0.37507000  0.00000000  1
  Sc  Sc4  1  0.00000000  0.00000000  0.37507000  1
  Sc  Sc5  1  0.00000000  0.62493000  0.00000000  1
  Sc  Sc6  1  0.00000000  0.00000000  0.62493000  1
  Sc  Sc7  1  0.62493000  0.00000000  0.00000000  1
  Sc  Sc8  1  0.24971800  0.50000000  0.00000000  1
  Sc  Sc9  1  0.00000000  0.24971800  0.50000000  1
  Sc  Sc10  1  0.50000000  0.00000000  0.24971800  1
  Sc  Sc11  1  0.00000000  0.75028200  0.50000000  1
  Sc  Sc12  1  0.50000000  0.00000000  0.75028200  1
  Sc  Sc13  1  0.75028200  0.50000000  0.00000000  1
  Sc  Sc14  1  0.12453400  0.50000000  0.50000000  1
  Sc  Sc15  1  0.50000000  0.12453400  0.50000000  1
  Sc  Sc16  1  0.50000000  0.50000000  0.12453400  1
  Sc  Sc17  1  0.50000000  0.87546600  0.50000000  1
  Sc  Sc18  1  0.50000000  0.50000000  0.87546600  1
  Sc  Sc19  1  0.87546600  0.50000000  0.50000000  1
  Sc  Sc20  1  0.00000000  0.11210600  0.18773700  1
  Sc  Sc21  1  0.18773700  0.00000000  0.11210600  1
  Sc  Sc22  1  0.11210600  0.18773700  0.00000000  1
  Sc  Sc23  1  0.88789400  0.81226300  0.00000000  1
  Sc  Sc24  1  0.18773700  0.00000000  0.88789400  1
  Sc  Sc25  1  0.88789400  0.18773700  0.00000000  1
  Sc  Sc26  1  0.81226300  0.00000000  0.11210600  1
  Sc  Sc27  1  0.81226300  0.00000000  0.88789400  1
  Sc  Sc28  1  0.11210600  0.81226300  0.00000000  1
  Sc  Sc29  1  0.00000000  0.88789400  0.81226300  1
  Sc  Sc30  1  0.00000000  0.11210600  0.81226300  1
  Sc  Sc31  1  0.00000000  0.88789400  0.18773700  1
  Sc  Sc32  1  0.00000000  0.39432300  0.33448500  1
  Sc  Sc33  1  0.33448500  0.00000000  0.39432300  1
  Sc  Sc34  1  0.39432300  0.33448500  0.00000000  1
  Sc  Sc35  1  0.60567700  0.66551500  0.00000000  1
  Sc  Sc36  1  0.33448500  0.00000000  0.60567700  1
  Sc  Sc37  1  0.60567700  0.33448500  0.00000000  1
  Sc  Sc38  1  0.66551500  0.00000000  0.39432300  1
  Sc  Sc39  1  0.66551500  0.00000000  0.60567700  1
  Sc  Sc40  1  0.39432300  0.66551500  0.00000000  1
  Sc  Sc41  1  0.00000000  0.60567700  0.66551500  1
  Sc  Sc42  1  0.00000000  0.39432300  0.66551500  1
  Sc  Sc43  1  0.00000000  0.60567700  0.33448500  1
  Sc  Sc44  1  0.50000000  0.38825200  0.31107300  1
  Sc  Sc45  1  0.31107300  0.50000000  0.38825200  1
  Sc  Sc46  1  0.38825200  0.31107300  0.50000000  1
  Sc  Sc47  1  0.61174800  0.68892700  0.50000000  1
  Sc  Sc48  1  0.31107300  0.50000000  0.61174800  1
  Sc  Sc49  1  0.61174800  0.31107300  0.50000000  1
  Sc  Sc50  1  0.68892700  0.50000000  0.38825200  1
  Sc  Sc51  1  0.68892700  0.50000000  0.61174800  1
  Sc  Sc52  1  0.38825200  0.68892700  0.50000000  1
  Sc  Sc53  1  0.50000000  0.61174800  0.68892700  1
  Sc  Sc54  1  0.50000000  0.38825200  0.68892700  1
  Sc  Sc55  1  0.50000000  0.61174800  0.31107300  1
  Sc  Sc56  1  0.50000000  0.15249300  0.10571400  1
  Sc  Sc57  1  0.10571400  0.50000000  0.15249300  1
  Sc  Sc58  1  0.15249300  0.10571400  0.50000000  1
  Sc  Sc59  1  0.84750700  0.89428600  0.50000000  1
  Sc  Sc60  1  0.10571400  0.50000000  0.84750700  1
  Sc  Sc61  1  0.84750700  0.10571400  0.50000000  1
  Sc  Sc62  1  0.89428600  0.50000000  0.15249300  1
  Sc  Sc63  1  0.89428600  0.50000000  0.84750700  1
  Sc  Sc64  1  0.15249300  0.89428600  0.50000000  1
  Sc  Sc65  1  0.50000000  0.84750700  0.89428600  1
  Sc  Sc66  1  0.50000000  0.15249300  0.89428600  1
  Sc  Sc67  1  0.50000000  0.84750700  0.10571400  1
  Sc  Sc68  1  0.29241000  0.18365200  0.11260100  1
  Sc  Sc69  1  0.11260100  0.29241000  0.18365200  1
  Sc  Sc70  1  0.18365200  0.11260100  0.29241000  1
  Sc  Sc71  1  0.81634800  0.88739900  0.29241000  1
  Sc  Sc72  1  0.11260100  0.70759000  0.81634800  1
  Sc  Sc73  1  0.81634800  0.11260100  0.70759000  1
  Sc  Sc74  1  0.88739900  0.70759000  0.18365200  1
  Sc  Sc75  1  0.88739900  0.29241000  0.81634800  1
  Sc  Sc76  1  0.18365200  0.88739900  0.70759000  1
  Sc  Sc77  1  0.29241000  0.81634800  0.88739900  1
  Sc  Sc78  1  0.70759000  0.18365200  0.88739900  1
  Sc  Sc79  1  0.70759000  0.81634800  0.11260100  1
  Sc  Sc80  1  0.70759000  0.81634800  0.88739900  1
  Sc  Sc81  1  0.88739900  0.70759000  0.81634800  1
  Sc  Sc82  1  0.81634800  0.88739900  0.70759000  1
  Sc  Sc83  1  0.18365200  0.11260100  0.70759000  1
  Sc  Sc84  1  0.88739900  0.29241000  0.18365200  1
  Sc  Sc85  1  0.18365200  0.88739900  0.29241000  1
  Sc  Sc86  1  0.11260100  0.29241000  0.81634800  1
  Sc  Sc87  1  0.11260100  0.70759000  0.18365200  1
  Sc  Sc88  1  0.81634800  0.11260100  0.29241000  1
  Sc  Sc89  1  0.70759000  0.18365200  0.11260100  1
  Sc  Sc90  1  0.29241000  0.81634800  0.11260100  1
  Sc  Sc91  1  0.29241000  0.18365200  0.88739900  1
  Sc  Sc92  1  0.20085300  0.30752300  0.38825400  1
  Sc  Sc93  1  0.38825400  0.20085300  0.30752300  1
  Sc  Sc94  1  0.30752300  0.38825400  0.20085300  1
  Sc  Sc95  1  0.69247700  0.61174600  0.20085300  1
  Sc  Sc96  1  0.38825400  0.79914700  0.69247700  1
  Sc  Sc97  1  0.69247700  0.38825400  0.79914700  1
  Sc  Sc98  1  0.61174600  0.79914700  0.30752300  1
  Sc  Sc99  1  0.61174600  0.20085300  0.69247700  1
  Sc  Sc100  1  0.30752300  0.61174600  0.79914700  1
  Sc  Sc101  1  0.20085300  0.69247700  0.61174600  1
  Sc  Sc102  1  0.79914700  0.30752300  0.61174600  1
  Sc  Sc103  1  0.79914700  0.69247700  0.38825400  1
  Sc  Sc104  1  0.79914700  0.69247700  0.61174600  1
  Sc  Sc105  1  0.61174600  0.79914700  0.69247700  1
  Sc  Sc106  1  0.69247700  0.61174600  0.79914700  1
  Sc  Sc107  1  0.30752300  0.38825400  0.79914700  1
  Sc  Sc108  1  0.61174600  0.20085300  0.30752300  1
  Sc  Sc109  1  0.30752300  0.61174600  0.20085300  1
  Sc  Sc110  1  0.38825400  0.20085300  0.69247700  1
  Sc  Sc111  1  0.38825400  0.79914700  0.30752300  1
  Sc  Sc112  1  0.69247700  0.38825400  0.20085300  1
  Sc  Sc113  1  0.79914700  0.30752300  0.38825400  1
  Sc  Sc114  1  0.20085300  0.69247700  0.38825400  1
  Sc  Sc115  1  0.20085300  0.30752300  0.61174600  1
  Fe  Fe116  1  0.00000000  0.20094500  0.32887600  1
  Fe  Fe117  1  0.32887600  0.00000000  0.20094500  1
  Fe  Fe118  1  0.20094500  0.32887600  0.00000000  1
  Fe  Fe119  1  0.79905500  0.67112400  0.00000000  1
  Fe  Fe120  1  0.32887600  0.00000000  0.79905500  1
  Fe  Fe121  1  0.79905500  0.32887600  0.00000000  1
  Fe  Fe122  1  0.67112400  0.00000000  0.20094500  1
  Fe  Fe123  1  0.67112400  0.00000000  0.79905500  1
  Fe  Fe124  1  0.20094500  0.67112400  0.00000000  1
  Fe  Fe125  1  0.00000000  0.79905500  0.67112400  1
  Fe  Fe126  1  0.00000000  0.20094500  0.67112400  1
  Fe  Fe127  1  0.00000000  0.79905500  0.32887600  1
  Fe  Fe128  1  0.50000000  0.30572700  0.16799000  1
  Fe  Fe129  1  0.16799000  0.50000000  0.30572700  1
  Fe  Fe130  1  0.30572700  0.16799000  0.50000000  1
  Fe  Fe131  1  0.69427300  0.83201000  0.50000000  1
  Fe  Fe132  1  0.16799000  0.50000000  0.69427300  1
  Fe  Fe133  1  0.69427300  0.16799000  0.50000000  1
  Fe  Fe134  1  0.83201000  0.50000000  0.30572700  1
  Fe  Fe135  1  0.83201000  0.50000000  0.69427300  1
  Fe  Fe136  1  0.30572700  0.83201000  0.50000000  1
  Fe  Fe137  1  0.50000000  0.69427300  0.83201000  1
  Fe  Fe138  1  0.50000000  0.30572700  0.83201000  1
  Fe  Fe139  1  0.50000000  0.69427300  0.16799000  1
