# generated using pymatgen data_Sc29Fe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.35756100 _cell_length_b 14.35756100 _cell_length_c 14.35756100 _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 2959.66127661 _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 1.0 Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0 Sc Sc2 1 0.37507000 0.00000000 0.00000000 1.0 Sc Sc3 1 0.00000000 0.37507000 0.00000000 1.0 Sc Sc4 1 0.00000000 0.00000000 0.37507000 1.0 Sc Sc5 1 0.00000000 0.62493000 0.00000000 1.0 Sc Sc6 1 0.00000000 0.00000000 0.62493000 1.0 Sc Sc7 1 0.62493000 0.00000000 0.00000000 1.0 Sc Sc8 1 0.24971800 0.50000000 0.00000000 1.0 Sc Sc9 1 0.00000000 0.24971800 0.50000000 1.0 Sc Sc10 1 0.50000000 0.00000000 0.24971800 1.0 Sc Sc11 1 0.00000000 0.75028200 0.50000000 1.0 Sc Sc12 1 0.50000000 0.00000000 0.75028200 1.0 Sc Sc13 1 0.75028200 0.50000000 0.00000000 1.0 Sc Sc14 1 0.12453400 0.50000000 0.50000000 1.0 Sc Sc15 1 0.50000000 0.12453400 0.50000000 1.0 Sc Sc16 1 0.50000000 0.50000000 0.12453400 1.0 Sc Sc17 1 0.50000000 0.87546600 0.50000000 1.0 Sc Sc18 1 0.50000000 0.50000000 0.87546600 1.0 Sc Sc19 1 0.87546600 0.50000000 0.50000000 1.0 Sc Sc20 1 0.00000000 0.11210600 0.18773700 1.0 Sc Sc21 1 0.18773700 0.00000000 0.11210600 1.0 Sc Sc22 1 0.11210600 0.18773700 0.00000000 1.0 Sc Sc23 1 0.88789400 0.81226300 0.00000000 1.0 Sc Sc24 1 0.18773700 0.00000000 0.88789400 1.0 Sc Sc25 1 0.88789400 0.18773700 0.00000000 1.0 Sc Sc26 1 0.81226300 0.00000000 0.11210600 1.0 Sc Sc27 1 0.81226300 0.00000000 0.88789400 1.0 Sc Sc28 1 0.11210600 0.81226300 0.00000000 1.0 Sc Sc29 1 0.00000000 0.88789400 0.81226300 1.0 Sc Sc30 1 0.00000000 0.11210600 0.81226300 1.0 Sc Sc31 1 0.00000000 0.88789400 0.18773700 1.0 Sc Sc32 1 0.00000000 0.39432300 0.33448500 1.0 Sc Sc33 1 0.33448500 0.00000000 0.39432300 1.0 Sc Sc34 1 0.39432300 0.33448500 0.00000000 1.0 Sc Sc35 1 0.60567700 0.66551500 0.00000000 1.0 Sc Sc36 1 0.33448500 0.00000000 0.60567700 1.0 Sc Sc37 1 0.60567700 0.33448500 0.00000000 1.0 Sc Sc38 1 0.66551500 0.00000000 0.39432300 1.0 Sc Sc39 1 0.66551500 0.00000000 0.60567700 1.0 Sc Sc40 1 0.39432300 0.66551500 0.00000000 1.0 Sc Sc41 1 0.00000000 0.60567700 0.66551500 1.0 Sc Sc42 1 0.00000000 0.39432300 0.66551500 1.0 Sc Sc43 1 0.00000000 0.60567700 0.33448500 1.0 Sc Sc44 1 0.50000000 0.38825200 0.31107300 1.0 Sc Sc45 1 0.31107300 0.50000000 0.38825200 1.0 Sc Sc46 1 0.38825200 0.31107300 0.50000000 1.0 Sc Sc47 1 0.61174800 0.68892700 0.50000000 1.0 Sc Sc48 1 0.31107300 0.50000000 0.61174800 1.0 Sc Sc49 1 0.61174800 0.31107300 0.50000000 1.0 Sc Sc50 1 0.68892700 0.50000000 0.38825200 1.0 Sc Sc51 1 0.68892700 0.50000000 0.61174800 1.0 Sc Sc52 1 0.38825200 0.68892700 0.50000000 1.0 Sc Sc53 1 0.50000000 0.61174800 0.68892700 1.0 Sc Sc54 1 0.50000000 0.38825200 0.68892700 1.0 Sc Sc55 1 0.50000000 0.61174800 0.31107300 1.0 Sc Sc56 1 0.50000000 0.15249300 0.10571400 1.0 Sc Sc57 1 0.10571400 0.50000000 0.15249300 1.0 Sc Sc58 1 0.15249300 0.10571400 0.50000000 1.0 Sc Sc59 1 0.84750700 0.89428600 0.50000000 1.0 Sc Sc60 1 0.10571400 0.50000000 0.84750700 1.0 Sc Sc61 1 0.84750700 0.10571400 0.50000000 1.0 Sc Sc62 1 0.89428600 0.50000000 0.15249300 1.0 Sc Sc63 1 0.89428600 0.50000000 0.84750700 1.0 Sc Sc64 1 0.15249300 0.89428600 0.50000000 1.0 Sc Sc65 1 0.50000000 0.84750700 0.89428600 1.0 Sc Sc66 1 0.50000000 0.15249300 0.89428600 1.0 Sc Sc67 1 0.50000000 0.84750700 0.10571400 1.0 Sc Sc68 1 0.29241000 0.18365200 0.11260100 1.0 Sc Sc69 1 0.11260100 0.29241000 0.18365200 1.0 Sc Sc70 1 0.18365200 0.11260100 0.29241000 1.0 Sc Sc71 1 0.81634800 0.88739900 0.29241000 1.0 Sc Sc72 1 0.11260100 0.70759000 0.81634800 1.0 Sc Sc73 1 0.81634800 0.11260100 0.70759000 1.0 Sc Sc74 1 0.88739900 0.70759000 0.18365200 1.0 Sc Sc75 1 0.88739900 0.29241000 0.81634800 1.0 Sc Sc76 1 0.18365200 0.88739900 0.70759000 1.0 Sc Sc77 1 0.29241000 0.81634800 0.88739900 1.0 Sc Sc78 1 0.70759000 0.18365200 0.88739900 1.0 Sc Sc79 1 0.70759000 0.81634800 0.11260100 1.0 Sc Sc80 1 0.70759000 0.81634800 0.88739900 1.0 Sc Sc81 1 0.88739900 0.70759000 0.81634800 1.0 Sc Sc82 1 0.81634800 0.88739900 0.70759000 1.0 Sc Sc83 1 0.18365200 0.11260100 0.70759000 1.0 Sc Sc84 1 0.88739900 0.29241000 0.18365200 1.0 Sc Sc85 1 0.18365200 0.88739900 0.29241000 1.0 Sc Sc86 1 0.11260100 0.29241000 0.81634800 1.0 Sc Sc87 1 0.11260100 0.70759000 0.18365200 1.0 Sc Sc88 1 0.81634800 0.11260100 0.29241000 1.0 Sc Sc89 1 0.70759000 0.18365200 0.11260100 1.0 Sc Sc90 1 0.29241000 0.81634800 0.11260100 1.0 Sc Sc91 1 0.29241000 0.18365200 0.88739900 1.0 Sc Sc92 1 0.20085300 0.30752300 0.38825400 1.0 Sc Sc93 1 0.38825400 0.20085300 0.30752300 1.0 Sc Sc94 1 0.30752300 0.38825400 0.20085300 1.0 Sc Sc95 1 0.69247700 0.61174600 0.20085300 1.0 Sc Sc96 1 0.38825400 0.79914700 0.69247700 1.0 Sc Sc97 1 0.69247700 0.38825400 0.79914700 1.0 Sc Sc98 1 0.61174600 0.79914700 0.30752300 1.0 Sc Sc99 1 0.61174600 0.20085300 0.69247700 1.0 Sc Sc100 1 0.30752300 0.61174600 0.79914700 1.0 Sc Sc101 1 0.20085300 0.69247700 0.61174600 1.0 Sc Sc102 1 0.79914700 0.30752300 0.61174600 1.0 Sc Sc103 1 0.79914700 0.69247700 0.38825400 1.0 Sc Sc104 1 0.79914700 0.69247700 0.61174600 1.0 Sc Sc105 1 0.61174600 0.79914700 0.69247700 1.0 Sc Sc106 1 0.69247700 0.61174600 0.79914700 1.0 Sc Sc107 1 0.30752300 0.38825400 0.79914700 1.0 Sc Sc108 1 0.61174600 0.20085300 0.30752300 1.0 Sc Sc109 1 0.30752300 0.61174600 0.20085300 1.0 Sc Sc110 1 0.38825400 0.20085300 0.69247700 1.0 Sc Sc111 1 0.38825400 0.79914700 0.30752300 1.0 Sc Sc112 1 0.69247700 0.38825400 0.20085300 1.0 Sc Sc113 1 0.79914700 0.30752300 0.38825400 1.0 Sc Sc114 1 0.20085300 0.69247700 0.38825400 1.0 Sc Sc115 1 0.20085300 0.30752300 0.61174600 1.0 Fe Fe116 1 0.00000000 0.20094500 0.32887600 1.0 Fe Fe117 1 0.32887600 0.00000000 0.20094500 1.0 Fe Fe118 1 0.20094500 0.32887600 0.00000000 1.0 Fe Fe119 1 0.79905500 0.67112400 0.00000000 1.0 Fe Fe120 1 0.32887600 0.00000000 0.79905500 1.0 Fe Fe121 1 0.79905500 0.32887600 0.00000000 1.0 Fe Fe122 1 0.67112400 0.00000000 0.20094500 1.0 Fe Fe123 1 0.67112400 0.00000000 0.79905500 1.0 Fe Fe124 1 0.20094500 0.67112400 0.00000000 1.0 Fe Fe125 1 0.00000000 0.79905500 0.67112400 1.0 Fe Fe126 1 0.00000000 0.20094500 0.67112400 1.0 Fe Fe127 1 0.00000000 0.79905500 0.32887600 1.0 Fe Fe128 1 0.50000000 0.30572700 0.16799000 1.0 Fe Fe129 1 0.16799000 0.50000000 0.30572700 1.0 Fe Fe130 1 0.30572700 0.16799000 0.50000000 1.0 Fe Fe131 1 0.69427300 0.83201000 0.50000000 1.0 Fe Fe132 1 0.16799000 0.50000000 0.69427300 1.0 Fe Fe133 1 0.69427300 0.16799000 0.50000000 1.0 Fe Fe134 1 0.83201000 0.50000000 0.30572700 1.0 Fe Fe135 1 0.83201000 0.50000000 0.69427300 1.0 Fe Fe136 1 0.30572700 0.83201000 0.50000000 1.0 Fe Fe137 1 0.50000000 0.69427300 0.83201000 1.0 Fe Fe138 1 0.50000000 0.30572700 0.83201000 1.0 Fe Fe139 1 0.50000000 0.69427300 0.16799000 1.0