# generated using pymatgen data_Ba8Nb7S24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.97098800 _cell_length_b 9.03978000 _cell_length_c 18.75561700 _cell_angle_alpha 71.50048838 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba8Nb7S24 _chemical_formula_sum 'Ba16 Nb14 S48' _cell_volume 1924.76199523 _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 0.16425000 0.69299300 0.68522600 1.0 Ba Ba1 1 0.33170800 0.18346600 0.68911700 1.0 Ba Ba2 1 0.66425000 0.30700700 0.81477400 1.0 Ba Ba3 1 0.17271200 0.93952400 0.93749200 1.0 Ba Ba4 1 0.83170800 0.81653400 0.81088300 1.0 Ba Ba5 1 0.33849600 0.43474400 0.93816200 1.0 Ba Ba6 1 0.66150400 0.56525600 0.06183800 1.0 Ba Ba7 1 0.16829200 0.18346600 0.18911700 1.0 Ba Ba8 1 0.82728800 0.06047600 0.06250800 1.0 Ba Ba9 1 0.66829200 0.81653400 0.31088300 1.0 Ba Ba10 1 0.33575000 0.69299300 0.18522600 1.0 Ba Ba11 1 0.83575000 0.30700700 0.31477400 1.0 Ba Ba12 1 0.16150400 0.43474400 0.43816200 1.0 Ba Ba13 1 0.32728800 0.93952400 0.43749200 1.0 Ba Ba14 1 0.67271200 0.06047600 0.56250800 1.0 Ba Ba15 1 0.83849600 0.56525600 0.56183800 1.0 Nb Nb16 1 0.00000600 0.10953100 0.61030100 1.0 Nb Nb17 1 0.49999400 0.75234100 0.75284400 1.0 Nb Nb18 1 0.99999400 0.24765900 0.74715600 1.0 Nb Nb19 1 0.00023400 0.37593100 0.87537900 1.0 Nb Nb20 1 0.50000600 0.89046900 0.88969900 1.0 Nb Nb21 1 0.00000000 0.50000000 0.00000000 1.0 Nb Nb22 1 0.99976600 0.62406900 0.12462100 1.0 Nb Nb23 1 0.50000600 0.24765900 0.24715600 1.0 Nb Nb24 1 0.49999400 0.10953100 0.11030100 1.0 Nb Nb25 1 0.99999400 0.89046900 0.38969900 1.0 Nb Nb26 1 0.00000600 0.75234100 0.25284400 1.0 Nb Nb27 1 0.49976600 0.37593100 0.37537900 1.0 Nb Nb28 1 0.50000000 0.50000000 0.50000000 1.0 Nb Nb29 1 0.50023400 0.62406900 0.62462100 1.0 S S30 1 0.91333600 0.87167400 0.63079500 1.0 S S31 1 0.66925100 0.68396600 0.68616300 1.0 S S32 1 0.91413400 0.50321000 0.75079900 1.0 S S33 1 0.58581600 0.37002500 0.62568600 1.0 S S34 1 0.41413400 0.49679000 0.74920100 1.0 S S35 1 0.83268400 0.18934100 0.68908800 1.0 S S36 1 0.16925100 0.31603400 0.81383700 1.0 S S37 1 0.41333600 0.12832600 0.86920500 1.0 S S38 1 0.58345600 0.99932000 0.74797600 1.0 S S39 1 0.08345600 0.00068000 0.75202400 1.0 S S40 1 0.91633300 0.12380200 0.87837500 1.0 S S41 1 0.33268400 0.81065900 0.81091200 1.0 S S42 1 0.67291200 0.93369900 0.93371900 1.0 S S43 1 0.08581600 0.62997500 0.87431400 1.0 S S44 1 0.91596300 0.75341300 0.99791400 1.0 S S45 1 0.58395600 0.62325800 0.87336500 1.0 S S46 1 0.41335400 0.73835400 0.99843000 1.0 S S47 1 0.17027600 0.56009900 0.06240900 1.0 S S48 1 0.82972400 0.43990100 0.93759100 1.0 S S49 1 0.41604400 0.37674200 0.12663500 1.0 S S50 1 0.58664600 0.26164600 0.00157000 1.0 S S51 1 0.08403700 0.24658700 0.00208600 1.0 S S52 1 0.91418400 0.37002500 0.12568600 1.0 S S53 1 0.32708800 0.06630100 0.06628100 1.0 S S54 1 0.66731600 0.18934100 0.18908800 1.0 S S55 1 0.91654400 0.99932000 0.24797600 1.0 S S56 1 0.08366700 0.87619800 0.12162500 1.0 S S57 1 0.41654400 0.00068000 0.25202400 1.0 S S58 1 0.58666400 0.87167400 0.13079500 1.0 S S59 1 0.16731600 0.81065900 0.31091200 1.0 S S60 1 0.83074900 0.68396600 0.18616300 1.0 S S61 1 0.41418400 0.62997500 0.37431400 1.0 S S62 1 0.58586600 0.50321000 0.25079900 1.0 S S63 1 0.08586600 0.49679000 0.24920100 1.0 S S64 1 0.91604400 0.62325800 0.37336500 1.0 S S65 1 0.67027600 0.43990100 0.43759100 1.0 S S66 1 0.33074900 0.31603400 0.31383700 1.0 S S67 1 0.08666400 0.12832600 0.36920500 1.0 S S68 1 0.91335400 0.26164600 0.50157000 1.0 S S69 1 0.41596300 0.24658700 0.50208600 1.0 S S70 1 0.58366700 0.12380200 0.37837500 1.0 S S71 1 0.17291200 0.06630100 0.56628100 1.0 S S72 1 0.82708800 0.93369900 0.43371900 1.0 S S73 1 0.41633300 0.87619800 0.62162500 1.0 S S74 1 0.58403700 0.75341300 0.49791400 1.0 S S75 1 0.08664600 0.73835400 0.49843000 1.0 S S76 1 0.32972400 0.56009900 0.56240900 1.0 S S77 1 0.08395600 0.37674200 0.62663500 1.0