Sr122 B 3 RELA 7.415855 7.415855 23.365339 90.000000 90.000000 90.000000 1 0.50000000 0.00000000 0.25000000 2 1 0.00000000 0.50000000 0.25000000 NAMED ATOM: Fe1 Z changed to IATNR+999 to determine equivalency Fe1 NPT= 781 R0=0.00010000 RMT= 2.3900 Z: 26.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 2 0.00000000 0.00000000 0.64000000 2 2 0.00000000 0.00000000 0.36000000 NAMED ATOM: As1 Z changed to IATNR+999 to determine equivalency As1 NPT= 781 R0=0.00010000 RMT= 2.1200 Z: 33.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 3 0.00000000 0.00000000 0.00000000 1 NAMED ATOM: Sr1 Z changed to IATNR+999 to determine equivalency Sr1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 38.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 Bravais Matrix: -0.50000 0.50000 0.50000 0.50000 -0.50000 0.50000 0.50000 0.50000 -0.50000 ATOM: 1 EQUIV. 1 Fe1 AT 0.50000 0.00000 0.25000 RMT( 1)=2.39000 AND RMT( 2)=2.12000 SUMS TO 4.51000 LT. NN-DIST= 4.51161 ATOM: 2 As1 AT 0.5000 -0.5000 0.1400 IS 4.51161 A.U. 2.38744 ANG ATOM: 2 As1 AT 0.0000 0.0000 0.3600 IS 4.51161 A.U. 2.38744 ANG ATOM: 2 As1 AT 0.5000 0.5000 0.1400 IS 4.51161 A.U. 2.38744 ANG ATOM: 2 As1 AT 1.0000 0.0000 0.3600 IS 4.51161 A.U. 2.38744 ANG ATOM: 1 Fe1 AT 0.0000 -0.5000 0.2500 IS 5.24380 A.U. 2.77490 ANG ATOM: 1 Fe1 AT 1.0000 -0.5000 0.2500 IS 5.24380 A.U. 2.77490 ANG ATOM: 1 Fe1 AT 0.0000 0.5000 0.2500 IS 5.24380 A.U. 2.77490 ANG ATOM: 1 Fe1 AT 1.0000 0.5000 0.2500 IS 5.24380 A.U. 2.77490 ANG ATOM: 3 Sr1 AT 0.0000 0.0000 0.0000 IS 6.91881 A.U. 3.66127 ANG ATOM: 3 Sr1 AT 0.5000 -0.5000 0.5000 IS 6.91881 A.U. 3.66127 ANG ATOM: 3 Sr1 AT 1.0000 0.0000 0.0000 IS 6.91881 A.U. 3.66127 ANG ATOM: 3 Sr1 AT 0.5000 0.5000 0.5000 IS 6.91881 A.U. 3.66127 ANG ATOM: 1 Fe1 AT 0.5000 -1.0000 0.2500 IS 7.41585 A.U. 3.92430 ANG ATOM: 1 Fe1 AT -0.5000 0.0000 0.2500 IS 7.41585 A.U. 3.92430 ANG ATOM: 1 Fe1 AT 1.5000 0.0000 0.2500 IS 7.41585 A.U. 3.92430 ANG ATOM: 1 Fe1 AT 0.5000 1.0000 0.2500 IS 7.41585 A.U. 3.92430 ANG ATOM: 2 As1 AT -0.5000 -0.5000 0.1400 IS 8.68041 A.U. 4.59347 ANG ATOM: 2 As1 AT 0.0000 -1.0000 0.3600 IS 8.68041 A.U. 4.59347 ANG ATOM: 2 As1 AT 1.0000 -1.0000 0.3600 IS 8.68041 A.U. 4.59347 ANG ATOM: 2 As1 AT 1.5000 -0.5000 0.1400 IS 8.68041 A.U. 4.59347 ANG ATOM: 2 As1 AT -0.5000 0.5000 0.1400 IS 8.68041 A.U. 4.59347 ANG ATOM: 2 As1 AT 1.5000 0.5000 0.1400 IS 8.68041 A.U. 4.59347 ANG ATOM: 2 As1 AT 0.0000 1.0000 0.3600 IS 8.68041 A.U. 4.59347 ANG ATOM: 2 As1 AT 1.0000 1.0000 0.3600 IS 8.68041 A.U. 4.59347 ANG ATOM: 1 EQUIV. 2 Fe1 AT 0.00000 0.50000 0.25000 ATOM: 2 As1 AT -0.5000 0.5000 0.1400 IS 4.51161 A.U. 2.38744 ANG ATOM: 2 As1 AT 0.0000 0.0000 0.3600 IS 4.51161 A.U. 2.38744 ANG ATOM: 2 As1 AT 0.5000 0.5000 0.1400 IS 4.51161 A.U. 2.38744 ANG ATOM: 2 As1 AT 0.0000 1.0000 0.3600 IS 4.51161 A.U. 2.38744 ANG ATOM: 1 Fe1 AT -0.5000 0.0000 0.2500 IS 5.24380 A.U. 2.77490 ANG ATOM: 1 Fe1 AT 0.5000 0.0000 0.2500 IS 5.24380 A.U. 2.77490 ANG ATOM: 1 Fe1 AT -0.5000 1.0000 0.2500 IS 5.24380 A.U. 2.77490 ANG ATOM: 1 Fe1 AT 0.5000 1.0000 0.2500 IS 5.24380 A.U. 2.77490 ANG ATOM: 3 Sr1 AT 0.0000 0.0000 0.0000 IS 6.91881 A.U. 3.66127 ANG ATOM: 3 Sr1 AT -0.5000 0.5000 0.5000 IS 6.91881 A.U. 3.66127 ANG ATOM: 3 Sr1 AT 0.0000 1.0000 0.0000 IS 6.91881 A.U. 3.66127 ANG ATOM: 3 Sr1 AT 0.5000 0.5000 0.5000 IS 6.91881 A.U. 3.66127 ANG ATOM: 1 Fe1 AT 0.0000 -0.5000 0.2500 IS 7.41585 A.U. 3.92430 ANG ATOM: 1 Fe1 AT -1.0000 0.5000 0.2500 IS 7.41585 A.U. 3.92430 ANG ATOM: 1 Fe1 AT 1.0000 0.5000 0.2500 IS 7.41585 A.U. 3.92430 ANG ATOM: 1 Fe1 AT 0.0000 1.5000 0.2500 IS 7.41585 A.U. 3.92430 ANG ATOM: 2 As1 AT -0.5000 -0.5000 0.1400 IS 8.68041 A.U. 4.59347 ANG ATOM: 2 As1 AT 0.5000 -0.5000 0.1400 IS 8.68041 A.U. 4.59347 ANG ATOM: 2 As1 AT -1.0000 0.0000 0.3600 IS 8.68041 A.U. 4.59347 ANG ATOM: 2 As1 AT 1.0000 0.0000 0.3600 IS 8.68041 A.U. 4.59347 ANG ATOM: 2 As1 AT -1.0000 1.0000 0.3600 IS 8.68041 A.U. 4.59347 ANG ATOM: 2 As1 AT -0.5000 1.5000 0.1400 IS 8.68041 A.U. 4.59347 ANG ATOM: 2 As1 AT 0.5000 1.5000 0.1400 IS 8.68041 A.U. 4.59347 ANG ATOM: 2 As1 AT 1.0000 1.0000 0.3600 IS 8.68041 A.U. 4.59347 ANG ATOM: 2 EQUIV. 1 As1 AT 0.00000 0.00000 0.64000 RMT( 2)=2.12000 AND RMT( 1)=2.39000 SUMS TO 4.51000 LT. NN-DIST= 4.51161 ATOM: 1 Fe1 AT 0.0000 -0.5000 0.7500 IS 4.51161 A.U. 2.38744 ANG ATOM: 1 Fe1 AT -0.5000 0.0000 0.7500 IS 4.51161 A.U. 2.38744 ANG ATOM: 1 Fe1 AT 0.5000 0.0000 0.7500 IS 4.51161 A.U. 2.38744 ANG ATOM: 1 Fe1 AT 0.0000 0.5000 0.7500 IS 4.51161 A.U. 2.38744 ANG ATOM: 3 Sr1 AT -0.5000 -0.5000 0.5000 IS 6.18044 A.U. 3.27055 ANG ATOM: 3 Sr1 AT 0.5000 -0.5000 0.5000 IS 6.18044 A.U. 3.27055 ANG ATOM: 3 Sr1 AT -0.5000 0.5000 0.5000 IS 6.18044 A.U. 3.27055 ANG ATOM: 3 Sr1 AT 0.5000 0.5000 0.5000 IS 6.18044 A.U. 3.27055 ANG ATOM: 2 As1 AT 0.0000 0.0000 0.3600 IS 6.54229 A.U. 3.46203 ANG ATOM: 2 As1 AT -0.5000 -0.5000 0.8600 IS 7.34309 A.U. 3.88579 ANG ATOM: 2 As1 AT 0.5000 -0.5000 0.8600 IS 7.34309 A.U. 3.88579 ANG ATOM: 2 As1 AT -0.5000 0.5000 0.8600 IS 7.34309 A.U. 3.88579 ANG ATOM: 2 As1 AT 0.5000 0.5000 0.8600 IS 7.34309 A.U. 3.88579 ANG ATOM: 2 As1 AT 0.0000 -1.0000 0.6400 IS 7.41585 A.U. 3.92430 ANG ATOM: 2 As1 AT -1.0000 0.0000 0.6400 IS 7.41585 A.U. 3.92430 ANG ATOM: 2 As1 AT 1.0000 0.0000 0.6400 IS 7.41585 A.U. 3.92430 ANG ATOM: 2 As1 AT 0.0000 1.0000 0.6400 IS 7.41585 A.U. 3.92430 ANG ATOM: 3 Sr1 AT 0.0000 0.0000 1.0000 IS 8.41152 A.U. 4.45118 ANG ATOM: 1 Fe1 AT -0.5000 -1.0000 0.7500 IS 8.68041 A.U. 4.59347 ANG ATOM: 1 Fe1 AT 0.5000 -1.0000 0.7500 IS 8.68041 A.U. 4.59347 ANG ATOM: 1 Fe1 AT -1.0000 -0.5000 0.7500 IS 8.68041 A.U. 4.59347 ANG ATOM: 1 Fe1 AT 1.0000 -0.5000 0.7500 IS 8.68041 A.U. 4.59347 ANG ATOM: 1 Fe1 AT -1.0000 0.5000 0.7500 IS 8.68041 A.U. 4.59347 ANG ATOM: 1 Fe1 AT -0.5000 1.0000 0.7500 IS 8.68041 A.U. 4.59347 ANG ATOM: 1 Fe1 AT 1.0000 0.5000 0.7500 IS 8.68041 A.U. 4.59347 ANG ATOM: 1 Fe1 AT 0.5000 1.0000 0.7500 IS 8.68041 A.U. 4.59347 ANG ATOM: 2 EQUIV. 2 As1 AT 0.00000 0.00000 0.36000 ATOM: 1 Fe1 AT 0.0000 -0.5000 0.2500 IS 4.51161 A.U. 2.38744 ANG ATOM: 1 Fe1 AT -0.5000 0.0000 0.2500 IS 4.51161 A.U. 2.38744 ANG ATOM: 1 Fe1 AT 0.5000 0.0000 0.2500 IS 4.51161 A.U. 2.38744 ANG ATOM: 1 Fe1 AT 0.0000 0.5000 0.2500 IS 4.51161 A.U. 2.38744 ANG ATOM: 3 Sr1 AT -0.5000 -0.5000 0.5000 IS 6.18044 A.U. 3.27055 ANG ATOM: 3 Sr1 AT 0.5000 -0.5000 0.5000 IS 6.18044 A.U. 3.27055 ANG ATOM: 3 Sr1 AT -0.5000 0.5000 0.5000 IS 6.18044 A.U. 3.27055 ANG ATOM: 3 Sr1 AT 0.5000 0.5000 0.5000 IS 6.18044 A.U. 3.27055 ANG ATOM: 2 As1 AT 0.0000 0.0000 0.6400 IS 6.54229 A.U. 3.46203 ANG ATOM: 2 As1 AT -0.5000 -0.5000 0.1400 IS 7.34309 A.U. 3.88579 ANG ATOM: 2 As1 AT 0.5000 -0.5000 0.1400 IS 7.34309 A.U. 3.88579 ANG ATOM: 2 As1 AT -0.5000 0.5000 0.1400 IS 7.34309 A.U. 3.88579 ANG ATOM: 2 As1 AT 0.5000 0.5000 0.1400 IS 7.34309 A.U. 3.88579 ANG ATOM: 2 As1 AT 0.0000 -1.0000 0.3600 IS 7.41585 A.U. 3.92430 ANG ATOM: 2 As1 AT -1.0000 0.0000 0.3600 IS 7.41585 A.U. 3.92430 ANG ATOM: 2 As1 AT 1.0000 0.0000 0.3600 IS 7.41585 A.U. 3.92430 ANG ATOM: 2 As1 AT 0.0000 1.0000 0.3600 IS 7.41585 A.U. 3.92430 ANG ATOM: 3 Sr1 AT 0.0000 0.0000 0.0000 IS 8.41152 A.U. 4.45118 ANG ATOM: 1 Fe1 AT -0.5000 -1.0000 0.2500 IS 8.68041 A.U. 4.59347 ANG ATOM: 1 Fe1 AT -1.0000 -0.5000 0.2500 IS 8.68041 A.U. 4.59347 ANG ATOM: 1 Fe1 AT 0.5000 -1.0000 0.2500 IS 8.68041 A.U. 4.59347 ANG ATOM: 1 Fe1 AT 1.0000 -0.5000 0.2500 IS 8.68041 A.U. 4.59347 ANG ATOM: 1 Fe1 AT -1.0000 0.5000 0.2500 IS 8.68041 A.U. 4.59347 ANG ATOM: 1 Fe1 AT 1.0000 0.5000 0.2500 IS 8.68041 A.U. 4.59347 ANG ATOM: 1 Fe1 AT -0.5000 1.0000 0.2500 IS 8.68041 A.U. 4.59347 ANG ATOM: 1 Fe1 AT 0.5000 1.0000 0.2500 IS 8.68041 A.U. 4.59347 ANG ATOM: 3 EQUIV. 1 Sr1 AT 0.00000 0.00000 0.00000 RMT( 3)=2.50000 AND RMT( 2)=2.12000 SUMS TO 4.62000 LT. NN-DIST= 6.18044 ATOM: 2 As1 AT -0.5000 -0.5000 0.1400 IS 6.18044 A.U. 3.27055 ANG ATOM: 2 As1 AT -0.5000 -0.5000 -0.1400 IS 6.18044 A.U. 3.27055 ANG ATOM: 2 As1 AT 0.5000 -0.5000 0.1400 IS 6.18044 A.U. 3.27055 ANG ATOM: 2 As1 AT 0.5000 -0.5000 -0.1400 IS 6.18044 A.U. 3.27055 ANG ATOM: 2 As1 AT -0.5000 0.5000 0.1400 IS 6.18044 A.U. 3.27055 ANG ATOM: 2 As1 AT -0.5000 0.5000 -0.1400 IS 6.18044 A.U. 3.27055 ANG ATOM: 2 As1 AT 0.5000 0.5000 0.1400 IS 6.18044 A.U. 3.27055 ANG ATOM: 2 As1 AT 0.5000 0.5000 -0.1400 IS 6.18044 A.U. 3.27055 ANG ATOM: 1 Fe1 AT 0.0000 -0.5000 -0.2500 IS 6.91881 A.U. 3.66127 ANG ATOM: 1 Fe1 AT -0.5000 0.0000 -0.2500 IS 6.91881 A.U. 3.66127 ANG ATOM: 1 Fe1 AT 0.0000 -0.5000 0.2500 IS 6.91881 A.U. 3.66127 ANG ATOM: 1 Fe1 AT 0.5000 0.0000 -0.2500 IS 6.91881 A.U. 3.66127 ANG ATOM: 1 Fe1 AT -0.5000 0.0000 0.2500 IS 6.91881 A.U. 3.66127 ANG ATOM: 1 Fe1 AT 0.0000 0.5000 -0.2500 IS 6.91881 A.U. 3.66127 ANG ATOM: 1 Fe1 AT 0.5000 0.0000 0.2500 IS 6.91881 A.U. 3.66127 ANG ATOM: 1 Fe1 AT 0.0000 0.5000 0.2500 IS 6.91881 A.U. 3.66127 ANG ATOM: 3 Sr1 AT 0.0000 -1.0000 0.0000 IS 7.41585 A.U. 3.92430 ANG ATOM: 3 Sr1 AT -1.0000 0.0000 0.0000 IS 7.41585 A.U. 3.92430 ANG ATOM: 3 Sr1 AT 1.0000 0.0000 0.0000 IS 7.41585 A.U. 3.92430 ANG ATOM: 3 Sr1 AT 0.0000 1.0000 0.0000 IS 7.41585 A.U. 3.92430 ANG ATOM: 2 As1 AT 0.0000 0.0000 -0.3600 IS 8.41152 A.U. 4.45118 ANG ATOM: 2 As1 AT 0.0000 0.0000 0.3600 IS 8.41152 A.U. 4.45118 ANG ATOM: 1 Fe1 AT -0.5000 -1.0000 -0.2500 IS 10.14223 A.U. 5.36703 ANG ATOM: 1 Fe1 AT 0.5000 -1.0000 -0.2500 IS 10.14223 A.U. 5.36703 ANG ATOM: 1 Fe1 AT -1.0000 -0.5000 -0.2500 IS 10.14223 A.U. 5.36703 ANG ATOM: 1 Fe1 AT -0.5000 -1.0000 0.2500 IS 10.14223 A.U. 5.36703 ANG ATOM: 1 Fe1 AT -1.0000 -0.5000 0.2500 IS 10.14223 A.U. 5.36703 ANG ATOM: 1 Fe1 AT 0.5000 -1.0000 0.2500 IS 10.14223 A.U. 5.36703 ANG ATOM: 1 Fe1 AT 1.0000 -0.5000 -0.2500 IS 10.14223 A.U. 5.36703 ANG ATOM: 1 Fe1 AT 1.0000 -0.5000 0.2500 IS 10.14223 A.U. 5.36703 ANG ATOM: 1 Fe1 AT -1.0000 0.5000 -0.2500 IS 10.14223 A.U. 5.36703 ANG ATOM: 1 Fe1 AT -1.0000 0.5000 0.2500 IS 10.14223 A.U. 5.36703 ANG ATOM: 1 Fe1 AT -0.5000 1.0000 -0.2500 IS 10.14223 A.U. 5.36703 ANG ATOM: 1 Fe1 AT 1.0000 0.5000 -0.2500 IS 10.14223 A.U. 5.36703 ANG ATOM: 1 Fe1 AT 0.5000 1.0000 -0.2500 IS 10.14223 A.U. 5.36703 ANG ATOM: 1 Fe1 AT 1.0000 0.5000 0.2500 IS 10.14223 A.U. 5.36703 ANG ATOM: 1 Fe1 AT -0.5000 1.0000 0.2500 IS 10.14223 A.U. 5.36703 ANG ATOM: 1 Fe1 AT 0.5000 1.0000 0.2500 IS 10.14223 A.U. 5.36703 ANG ATOM: 3 Sr1 AT -1.0000 -1.0000 0.0000 IS 10.48760 A.U. 5.54980 ANG ATOM: 3 Sr1 AT 1.0000 -1.0000 0.0000 IS 10.48760 A.U. 5.54980 ANG ATOM: 3 Sr1 AT -1.0000 1.0000 0.0000 IS 10.48760 A.U. 5.54980 ANG ATOM: 3 Sr1 AT 1.0000 1.0000 0.0000 IS 10.48760 A.U. 5.54980 ANG ATOM: 2 As1 AT 0.0000 -1.0000 -0.3600 IS 11.21377 A.U. 5.93407 ANG ATOM: 2 As1 AT -1.0000 0.0000 -0.3600 IS 11.21377 A.U. 5.93407 ANG ATOM: 2 As1 AT 0.0000 -1.0000 0.3600 IS 11.21377 A.U. 5.93407 ANG ATOM: 2 As1 AT 1.0000 0.0000 -0.3600 IS 11.21377 A.U. 5.93407 ANG ATOM: 2 As1 AT -1.0000 0.0000 0.3600 IS 11.21377 A.U. 5.93407 ANG ATOM: 2 As1 AT 0.0000 1.0000 -0.3600 IS 11.21377 A.U. 5.93407 ANG ATOM: 2 As1 AT 1.0000 0.0000 0.3600 IS 11.21377 A.U. 5.93407 ANG ATOM: 2 As1 AT 0.0000 1.0000 0.3600 IS 11.21377 A.U. 5.93407 ANG ATOM: 2 As1 AT -0.5000 -1.5000 0.1400 IS 12.17324 A.U. 6.44180 ANG ATOM: 2 As1 AT -0.5000 -1.5000 -0.1400 IS 12.17324 A.U. 6.44180 ANG ATOM: 2 As1 AT 0.5000 -1.5000 0.1400 IS 12.17324 A.U. 6.44180 ANG ATOM: 2 As1 AT 0.5000 -1.5000 -0.1400 IS 12.17324 A.U. 6.44180 ANG ATOM: 2 As1 AT -1.5000 -0.5000 0.1400 IS 12.17324 A.U. 6.44180 ANG ATOM: 2 As1 AT -1.5000 -0.5000 -0.1400 IS 12.17324 A.U. 6.44180 ANG ATOM: 2 As1 AT 1.5000 -0.5000 0.1400 IS 12.17324 A.U. 6.44180 ANG ATOM: 2 As1 AT 1.5000 -0.5000 -0.1400 IS 12.17324 A.U. 6.44180 ANG ATOM: 2 As1 AT -1.5000 0.5000 0.1400 IS 12.17324 A.U. 6.44180 ANG ATOM: 2 As1 AT -1.5000 0.5000 -0.1400 IS 12.17324 A.U. 6.44180 ANG ATOM: 2 As1 AT 1.5000 0.5000 0.1400 IS 12.17324 A.U. 6.44180 ANG ATOM: 2 As1 AT 1.5000 0.5000 -0.1400 IS 12.17324 A.U. 6.44180 ANG ATOM: 2 As1 AT -0.5000 1.5000 0.1400 IS 12.17324 A.U. 6.44180 ANG ATOM: 2 As1 AT -0.5000 1.5000 -0.1400 IS 12.17324 A.U. 6.44180 ANG ATOM: 2 As1 AT 0.5000 1.5000 0.1400 IS 12.17324 A.U. 6.44180 ANG ATOM: 2 As1 AT 0.5000 1.5000 -0.1400 IS 12.17324 A.U. 6.44180 ANG SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.512 41001.0| 5.244 41000.0| 6.919 41002.0| 7.416 41000.0| 2 | 4.512 41001.0| 5.244 41000.0| 6.919 41002.0| 7.416 41000.0| 3 | 4.512 41000.0| 6.180 41002.0| 6.542 11001.0| 7.343 41001.0| 4 | 4.512 41000.0| 6.180 41002.0| 6.542 11001.0| 7.343 41001.0| 5 | 6.180 81001.0| 6.919 81000.0| 7.416 41002.0| 8.412 21001.0| LISTING of INDEX of all EQUIVALENT ATOMS: ATOM: 1 and ATOM: 1 are equivalent ATOM: 1 and ATOM: 2 are equivalent ATOM: 3 and ATOM: 3 are equivalent ATOM: 3 and ATOM: 4 are equivalent ATOM: 5 and ATOM: 5 are equivalent ATOM KIND: 1 OLD and NEW MULTIPLICITY: 2 2 ATOM KIND: 2 OLD and NEW MULTIPLICITY: 2 2 ATOM KIND: 3 OLD and NEW MULTIPLICITY: 1 1