# generated using pymatgen data_Ba7(Fe3S7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.57487702 _cell_length_b 13.57487702 _cell_length_c 15.04532944 _cell_angle_alpha 62.74701062 _cell_angle_beta 62.74701062 _cell_angle_gamma 35.59269309 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba7(Fe3S7)2 _chemical_formula_sum 'Ba14 Fe12 S28' _cell_volume 1414.78404092 _cell_formula_units_Z 2 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 Ba Ba0 1 0.28461400 0.36556100 0.73392800 1.0 Ba Ba1 1 0.67734800 0.32265200 0.25000000 1.0 Ba Ba2 1 0.78383600 0.85283100 0.87575300 1.0 Ba Ba3 1 0.21616400 0.14716900 0.12424700 1.0 Ba Ba4 1 0.71538600 0.63443900 0.26607200 1.0 Ba Ba5 1 0.63443900 0.71538600 0.76607200 1.0 Ba Ba6 1 0.79598100 0.22384100 0.92484900 1.0 Ba Ba7 1 0.20401900 0.77615900 0.07515100 1.0 Ba Ba8 1 0.32265200 0.67734800 0.75000000 1.0 Ba Ba9 1 0.14716900 0.21616400 0.62424700 1.0 Ba Ba10 1 0.85283100 0.78383600 0.37575300 1.0 Ba Ba11 1 0.36556100 0.28461400 0.23392800 1.0 Ba Ba12 1 0.22384100 0.79598100 0.42484900 1.0 Ba Ba13 1 0.77615900 0.20401900 0.57515100 1.0 Fe Fe14 1 0.12998600 0.59969200 0.01487900 1.0 Fe Fe15 1 0.81311200 0.90946000 0.08815800 1.0 Fe Fe16 1 0.87001400 0.40030800 0.98512100 1.0 Fe Fe17 1 0.43551900 0.29148500 0.95076100 1.0 Fe Fe18 1 0.90946000 0.81311200 0.58815800 1.0 Fe Fe19 1 0.18688800 0.09054000 0.91184200 1.0 Fe Fe20 1 0.56448100 0.70851500 0.04923900 1.0 Fe Fe21 1 0.40030800 0.87001400 0.48512100 1.0 Fe Fe22 1 0.70851500 0.56448100 0.54923900 1.0 Fe Fe23 1 0.29148500 0.43551900 0.45076100 1.0 Fe Fe24 1 0.09054000 0.18688800 0.41184200 1.0 Fe Fe25 1 0.59969200 0.12998600 0.51487900 1.0 S S26 1 0.60131700 0.54060700 0.00056600 1.0 S S27 1 0.95948800 0.43939500 0.42999300 1.0 S S28 1 0.16672400 0.44758300 0.94960600 1.0 S S29 1 0.05539200 0.76936400 0.66510300 1.0 S S30 1 0.45939300 0.39868300 0.49943400 1.0 S S31 1 0.97757600 0.87119200 0.92584900 1.0 S S32 1 0.76936400 0.05539200 0.16510300 1.0 S S33 1 0.02242400 0.12880800 0.07415100 1.0 S S34 1 0.01724800 0.36761700 0.82095600 1.0 S S35 1 0.12880800 0.02242400 0.57415100 1.0 S S36 1 0.94460800 0.23063600 0.33489700 1.0 S S37 1 0.43939500 0.95948800 0.92999300 1.0 S S38 1 0.63238300 0.98275200 0.67904400 1.0 S S39 1 0.44758300 0.16672400 0.44960600 1.0 S S40 1 0.26014700 0.56762400 0.28957300 1.0 S S41 1 0.98275200 0.63238300 0.17904400 1.0 S S42 1 0.87119200 0.97757600 0.42584900 1.0 S S43 1 0.83327600 0.55241700 0.05039400 1.0 S S44 1 0.56762400 0.26014700 0.78957300 1.0 S S45 1 0.39868300 0.45939300 0.99943400 1.0 S S46 1 0.54060700 0.60131700 0.50056600 1.0 S S47 1 0.43237600 0.73985300 0.21042700 1.0 S S48 1 0.73985300 0.43237600 0.71042700 1.0 S S49 1 0.36761700 0.01724800 0.32095600 1.0 S S50 1 0.23063600 0.94460800 0.83489700 1.0 S S51 1 0.04051200 0.56060500 0.57000700 1.0 S S52 1 0.56060500 0.04051200 0.07000700 1.0 S S53 1 0.55241700 0.83327600 0.55039400 1.0