# generated using pymatgen data_Te2As2Se8S(OF6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.82929400 _cell_length_b 7.48448000 _cell_length_c 36.84331146 _cell_angle_alpha 88.41708902 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Te2As2Se8S(OF6)2 _chemical_formula_sum 'Te8 As8 Se32 S4 O8 F48' _cell_volume 2433.77546673 _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 Te Te0 1 0.46158900 0.15253400 0.68559800 1.0 Te Te1 1 0.96158900 0.84746600 0.81440200 1.0 Te Te2 1 0.03841100 0.15253400 0.18559800 1.0 Te Te3 1 0.32937700 0.30360000 0.07256100 1.0 Te Te4 1 0.17062300 0.30360000 0.57256100 1.0 Te Te5 1 0.82937700 0.69640000 0.42743900 1.0 Te Te6 1 0.67062300 0.69640000 0.92743900 1.0 Te Te7 1 0.53841100 0.84746600 0.31440200 1.0 As As8 1 0.12124300 0.22372000 0.45435800 1.0 As As9 1 0.87875700 0.77628000 0.54564200 1.0 As As10 1 0.25685100 0.39529200 0.29258700 1.0 As As11 1 0.74314900 0.60470800 0.70741300 1.0 As As12 1 0.75685100 0.60470800 0.20741300 1.0 As As13 1 0.24314900 0.39529200 0.79258700 1.0 As As14 1 0.37875700 0.22372000 0.95435800 1.0 As As15 1 0.62124300 0.77628000 0.04564200 1.0 Se Se16 1 0.75320800 0.07894800 0.29830700 1.0 Se Se17 1 0.03473700 0.10221800 0.70381600 1.0 Se Se18 1 0.05741400 0.66214700 0.38287700 1.0 Se Se19 1 0.22745400 0.99184000 0.09782100 1.0 Se Se20 1 0.94258600 0.33785300 0.61712300 1.0 Se Se21 1 0.44258600 0.66214700 0.88287700 1.0 Se Se22 1 0.78683400 0.57221800 0.83180600 1.0 Se Se23 1 0.25320800 0.92105200 0.20169300 1.0 Se Se24 1 0.46526300 0.10221800 0.20381600 1.0 Se Se25 1 0.63352300 0.50965800 0.39031700 1.0 Se Se26 1 0.41736100 0.93943900 0.85379600 1.0 Se Se27 1 0.01145100 0.93818800 0.88123700 1.0 Se Se28 1 0.96526300 0.89778200 0.29618400 1.0 Se Se29 1 0.71316600 0.57221800 0.33180600 1.0 Se Se30 1 0.48854900 0.93818800 0.38123700 1.0 Se Se31 1 0.51145100 0.06181200 0.61876300 1.0 Se Se32 1 0.27254600 0.99184000 0.59782100 1.0 Se Se33 1 0.72745400 0.00816000 0.40217900 1.0 Se Se34 1 0.74679200 0.07894800 0.79830700 1.0 Se Se35 1 0.28683400 0.42778200 0.66819400 1.0 Se Se36 1 0.13352300 0.49034200 0.10968300 1.0 Se Se37 1 0.55741400 0.33785300 0.11712300 1.0 Se Se38 1 0.53473700 0.89778200 0.79618400 1.0 Se Se39 1 0.58263900 0.06056100 0.14620400 1.0 Se Se40 1 0.24679200 0.92105200 0.70169300 1.0 Se Se41 1 0.21316600 0.42778200 0.16819400 1.0 Se Se42 1 0.86647700 0.50965800 0.89031700 1.0 Se Se43 1 0.77254600 0.00816000 0.90217900 1.0 Se Se44 1 0.36647700 0.49034200 0.60968300 1.0 Se Se45 1 0.91736100 0.06056100 0.64620400 1.0 Se Se46 1 0.98854900 0.06181200 0.11876300 1.0 Se Se47 1 0.08263900 0.93943900 0.35379600 1.0 S S48 1 0.35225300 0.72980600 0.49184600 1.0 S S49 1 0.64774700 0.27019400 0.50815400 1.0 S S50 1 0.85225300 0.27019400 0.00815400 1.0 S S51 1 0.14774700 0.72980600 0.99184600 1.0 O O52 1 0.61534700 0.35975800 0.47355200 1.0 O O53 1 0.02220300 0.75587700 0.96678300 1.0 O O54 1 0.11534700 0.64024200 0.02644800 1.0 O O55 1 0.52220300 0.24412300 0.53321700 1.0 O O56 1 0.38465300 0.64024200 0.52644800 1.0 O O57 1 0.47779700 0.75587700 0.46678300 1.0 O O58 1 0.97779700 0.24412300 0.03321700 1.0 O O59 1 0.88465300 0.35975800 0.97355200 1.0 F F60 1 0.93201100 0.55393500 0.22834500 1.0 F F61 1 0.32796200 0.17794500 0.30497900 1.0 F F62 1 0.06798900 0.44606500 0.77165500 1.0 F F63 1 0.73820200 0.80802000 0.57910500 1.0 F F64 1 0.76179800 0.80802000 0.07910500 1.0 F F65 1 0.26179800 0.19198000 0.42089500 1.0 F F66 1 0.52109300 0.25579600 0.98721800 1.0 F F67 1 0.18909400 0.30886700 0.25076700 1.0 F F68 1 0.67203800 0.82205500 0.69502100 1.0 F F69 1 0.18957900 0.61151900 0.28005400 1.0 F F70 1 0.19415400 0.44008100 0.46241700 1.0 F F71 1 0.50264300 0.32038300 0.92040300 1.0 F F72 1 0.67572600 0.52030800 0.66562000 1.0 F F73 1 0.08159900 0.34051100 0.31339200 1.0 F F74 1 0.54394800 0.99072200 0.05544000 1.0 F F75 1 0.02109300 0.74420400 0.51278200 1.0 F F76 1 0.31042100 0.61151900 0.78005400 1.0 F F77 1 0.81042100 0.38848100 0.71994600 1.0 F F78 1 0.30584600 0.44008100 0.96241700 1.0 F F79 1 0.68909400 0.69113300 0.24923300 1.0 F F80 1 0.49735700 0.67961700 0.07959700 1.0 F F81 1 0.56798900 0.55393500 0.72834500 1.0 F F82 1 0.97890700 0.25579600 0.48721800 1.0 F F83 1 0.17572600 0.47969200 0.83438000 1.0 F F84 1 0.81090600 0.69113300 0.74923300 1.0 F F85 1 0.25946200 0.12723300 0.98816500 1.0 F F86 1 0.74053800 0.87276700 0.01183500 1.0 F F87 1 0.69415400 0.55991900 0.03758300 1.0 F F88 1 0.91840100 0.65948900 0.68660800 1.0 F F89 1 0.31090600 0.30886700 0.75076700 1.0 F F90 1 0.95605200 0.99072200 0.55544000 1.0 F F91 1 0.99735700 0.32038300 0.42040300 1.0 F F92 1 0.58159900 0.65948900 0.18660800 1.0 F F93 1 0.24053800 0.12723300 0.48816500 1.0 F F94 1 0.23820200 0.19198000 0.92089500 1.0 F F95 1 0.17203800 0.17794500 0.80497900 1.0 F F96 1 0.32427400 0.47969200 0.33438000 1.0 F F97 1 0.47890700 0.74420400 0.01278200 1.0 F F98 1 0.80584600 0.55991900 0.53758300 1.0 F F99 1 0.82796200 0.82205500 0.19502100 1.0 F F100 1 0.41840100 0.34051100 0.81339200 1.0 F F101 1 0.00264300 0.67961700 0.57959700 1.0 F F102 1 0.75946200 0.87276700 0.51183500 1.0 F F103 1 0.45605200 0.00927800 0.94456000 1.0 F F104 1 0.04394800 0.00927800 0.44456000 1.0 F F105 1 0.43201100 0.44606500 0.27165500 1.0 F F106 1 0.68957900 0.38848100 0.21994600 1.0 F F107 1 0.82427400 0.52030800 0.16562000 1.0