Ba122 CXZ 4 RELA 10.589651 10.589651 24.598197 90.000000 90.000000 90.000000 -1 0.00000000 0.25000000 0.00000000 2 -1 0.00000000 0.75000000 0.00000000 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 0.25000000 0.50000000 2 -2 0.00000000 0.75000000 0.50000000 NAMED ATOM: Fe2 Z changed to IATNR+999 to determine equivalency Fe2 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 -3 0.25000000 0.00000000 0.89550000 4 -3 0.75000000 0.00000000 0.10450000 -3 0.25000000 0.50000000 0.10450000 -3 0.75000000 0.50000000 0.89550000 NAMED ATOM: As1 Z changed to IATNR+999 to determine equivalency As1 NPT= 781 R0=0.00010000 RMT= 2.1200 Z: 33.0 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 -4 0.25000000 0.00000000 0.25000000 2 -4 0.25000000 0.50000000 0.75000000 NAMED ATOM: Ba1 Z changed to IATNR+999 to determine equivalency Ba1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 56.0 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 Bravais Matrix: 0.50000 0.00000 0.50000 0.00000 1.00000 0.00000 -0.50000 0.00000 0.50000 ATOM: 1 EQUIV. 1 Fe1 AT 0.00000 0.25000 0.00000 RMT( 1)=2.39000 AND RMT( 3)=2.12000 SUMS TO 4.51000 LT. NN-DIST= 4.54149 ATOM: 3 As1 AT -0.2500 0.0000 0.1045 IS 4.54149 A.U. 2.40325 ANG ATOM: 3 As1 AT 0.2500 0.5000 0.1045 IS 4.54149 A.U. 2.40325 ANG ATOM: 3 As1 AT -0.2500 0.5000 -0.1045 IS 4.54149 A.U. 2.40325 ANG ATOM: 3 As1 AT 0.2500 0.0000 -0.1045 IS 4.54149 A.U. 2.40325 ANG ATOM: 1 Fe1 AT 0.0000 -0.2500 0.0000 IS 5.29483 A.U. 2.80190 ANG ATOM: 2 Fe2 AT -0.5000 0.2500 0.0000 IS 5.29483 A.U. 2.80190 ANG ATOM: 1 Fe1 AT 0.0000 0.7500 0.0000 IS 5.29483 A.U. 2.80190 ANG ATOM: 2 Fe2 AT 0.5000 0.2500 0.0000 IS 5.29483 A.U. 2.80190 ANG ATOM: 4 Ba1 AT -0.2500 0.0000 -0.2500 IS 7.19962 A.U. 3.80987 ANG ATOM: 4 Ba1 AT -0.2500 0.5000 0.2500 IS 7.19962 A.U. 3.80987 ANG ATOM: 4 Ba1 AT 0.2500 0.0000 0.2500 IS 7.19962 A.U. 3.80987 ANG ATOM: 4 Ba1 AT 0.2500 0.5000 -0.2500 IS 7.19962 A.U. 3.80987 ANG ATOM: 2 Fe2 AT -0.5000 -0.2500 0.0000 IS 7.48801 A.U. 3.96248 ANG ATOM: 2 Fe2 AT -0.5000 0.7500 0.0000 IS 7.48801 A.U. 3.96248 ANG ATOM: 2 Fe2 AT 0.5000 -0.2500 0.0000 IS 7.48801 A.U. 3.96248 ANG ATOM: 2 Fe2 AT 0.5000 0.7500 0.0000 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT -0.7500 0.5000 0.1045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT -0.2500 1.0000 0.1045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT 0.2500 -0.5000 0.1045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT 0.7500 0.0000 0.1045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT -0.2500 -0.5000 -0.1045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT -0.7500 0.0000 -0.1045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT 0.7500 0.5000 -0.1045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT 0.2500 1.0000 -0.1045 IS 8.75760 A.U. 4.63432 ANG ATOM: 1 EQUIV. 2 Fe1 AT 0.00000 0.75000 0.00000 ATOM: 3 As1 AT -0.2500 1.0000 0.1045 IS 4.54149 A.U. 2.40325 ANG ATOM: 3 As1 AT 0.2500 0.5000 0.1045 IS 4.54149 A.U. 2.40325 ANG ATOM: 3 As1 AT -0.2500 0.5000 -0.1045 IS 4.54149 A.U. 2.40325 ANG ATOM: 3 As1 AT 0.2500 1.0000 -0.1045 IS 4.54149 A.U. 2.40325 ANG ATOM: 2 Fe2 AT -0.5000 0.7500 0.0000 IS 5.29483 A.U. 2.80190 ANG ATOM: 1 Fe1 AT 0.0000 0.2500 0.0000 IS 5.29483 A.U. 2.80190 ANG ATOM: 1 Fe1 AT 0.0000 1.2500 0.0000 IS 5.29483 A.U. 2.80190 ANG ATOM: 2 Fe2 AT 0.5000 0.7500 0.0000 IS 5.29483 A.U. 2.80190 ANG ATOM: 4 Ba1 AT -0.2500 0.5000 0.2500 IS 7.19962 A.U. 3.80987 ANG ATOM: 4 Ba1 AT -0.2500 1.0000 -0.2500 IS 7.19962 A.U. 3.80987 ANG ATOM: 4 Ba1 AT 0.2500 1.0000 0.2500 IS 7.19962 A.U. 3.80987 ANG ATOM: 4 Ba1 AT 0.2500 0.5000 -0.2500 IS 7.19962 A.U. 3.80987 ANG ATOM: 2 Fe2 AT -0.5000 0.2500 0.0000 IS 7.48801 A.U. 3.96248 ANG ATOM: 2 Fe2 AT -0.5000 1.2500 0.0000 IS 7.48801 A.U. 3.96248 ANG ATOM: 2 Fe2 AT 0.5000 0.2500 0.0000 IS 7.48801 A.U. 3.96248 ANG ATOM: 2 Fe2 AT 0.5000 1.2500 0.0000 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT -0.2500 0.0000 0.1045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT -0.7500 0.5000 0.1045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT 0.7500 1.0000 0.1045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT 0.2500 1.5000 0.1045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT -0.7500 1.0000 -0.1045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT -0.2500 1.5000 -0.1045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT 0.2500 0.0000 -0.1045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT 0.7500 0.5000 -0.1045 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 EQUIV. 1 Fe2 AT 0.00000 0.25000 0.50000 RMT( 2)=2.39000 AND RMT( 3)=2.12000 SUMS TO 4.51000 LT. NN-DIST= 4.54149 ATOM: 3 As1 AT 0.2500 0.0000 0.6045 IS 4.54149 A.U. 2.40325 ANG ATOM: 3 As1 AT -0.2500 0.5000 0.6045 IS 4.54149 A.U. 2.40325 ANG ATOM: 3 As1 AT -0.2500 0.0000 0.3955 IS 4.54149 A.U. 2.40325 ANG ATOM: 3 As1 AT 0.2500 0.5000 0.3955 IS 4.54149 A.U. 2.40325 ANG ATOM: 1 Fe1 AT -0.5000 0.2500 0.5000 IS 5.29483 A.U. 2.80190 ANG ATOM: 2 Fe2 AT 0.0000 -0.2500 0.5000 IS 5.29483 A.U. 2.80190 ANG ATOM: 2 Fe2 AT 0.0000 0.7500 0.5000 IS 5.29483 A.U. 2.80190 ANG ATOM: 1 Fe1 AT 0.5000 0.2500 0.5000 IS 5.29483 A.U. 2.80190 ANG ATOM: 4 Ba1 AT -0.2500 0.0000 0.7500 IS 7.19962 A.U. 3.80987 ANG ATOM: 4 Ba1 AT -0.2500 0.5000 0.2500 IS 7.19962 A.U. 3.80987 ANG ATOM: 4 Ba1 AT 0.2500 0.0000 0.2500 IS 7.19962 A.U. 3.80987 ANG ATOM: 4 Ba1 AT 0.2500 0.5000 0.7500 IS 7.19962 A.U. 3.80987 ANG ATOM: 1 Fe1 AT -0.5000 -0.2500 0.5000 IS 7.48801 A.U. 3.96248 ANG ATOM: 1 Fe1 AT -0.5000 0.7500 0.5000 IS 7.48801 A.U. 3.96248 ANG ATOM: 1 Fe1 AT 0.5000 -0.2500 0.5000 IS 7.48801 A.U. 3.96248 ANG ATOM: 1 Fe1 AT 0.5000 0.7500 0.5000 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT -0.7500 0.0000 0.6045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT -0.2500 -0.5000 0.6045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT -0.7500 0.5000 0.3955 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT 0.2500 1.0000 0.6045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT 0.2500 -0.5000 0.3955 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT 0.7500 0.5000 0.6045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT -0.2500 1.0000 0.3955 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT 0.7500 0.0000 0.3955 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 EQUIV. 2 Fe2 AT 0.00000 0.75000 0.50000 ATOM: 3 As1 AT -0.2500 0.5000 0.6045 IS 4.54149 A.U. 2.40325 ANG ATOM: 3 As1 AT 0.2500 1.0000 0.6045 IS 4.54149 A.U. 2.40325 ANG ATOM: 3 As1 AT 0.2500 0.5000 0.3955 IS 4.54149 A.U. 2.40325 ANG ATOM: 3 As1 AT -0.2500 1.0000 0.3955 IS 4.54149 A.U. 2.40325 ANG ATOM: 1 Fe1 AT -0.5000 0.7500 0.5000 IS 5.29483 A.U. 2.80190 ANG ATOM: 2 Fe2 AT 0.0000 0.2500 0.5000 IS 5.29483 A.U. 2.80190 ANG ATOM: 1 Fe1 AT 0.5000 0.7500 0.5000 IS 5.29483 A.U. 2.80190 ANG ATOM: 2 Fe2 AT 0.0000 1.2500 0.5000 IS 5.29483 A.U. 2.80190 ANG ATOM: 4 Ba1 AT -0.2500 1.0000 0.7500 IS 7.19962 A.U. 3.80987 ANG ATOM: 4 Ba1 AT -0.2500 0.5000 0.2500 IS 7.19962 A.U. 3.80987 ANG ATOM: 4 Ba1 AT 0.2500 0.5000 0.7500 IS 7.19962 A.U. 3.80987 ANG ATOM: 4 Ba1 AT 0.2500 1.0000 0.2500 IS 7.19962 A.U. 3.80987 ANG ATOM: 1 Fe1 AT -0.5000 0.2500 0.5000 IS 7.48801 A.U. 3.96248 ANG ATOM: 1 Fe1 AT -0.5000 1.2500 0.5000 IS 7.48801 A.U. 3.96248 ANG ATOM: 1 Fe1 AT 0.5000 0.2500 0.5000 IS 7.48801 A.U. 3.96248 ANG ATOM: 1 Fe1 AT 0.5000 1.2500 0.5000 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT -0.7500 1.0000 0.6045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT -0.7500 0.5000 0.3955 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT 0.2500 0.0000 0.6045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT -0.2500 1.5000 0.6045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT -0.2500 0.0000 0.3955 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT 0.7500 0.5000 0.6045 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT 0.2500 1.5000 0.3955 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 As1 AT 0.7500 1.0000 0.3955 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 EQUIV. 1 As1 AT 0.25000 0.00000 0.89550 RMT( 3)=2.12000 AND RMT( 1)=2.39000 SUMS TO 4.51000 LT. NN-DIST= 4.54149 ATOM: 1 Fe1 AT 0.0000 -0.2500 1.0000 IS 4.54149 A.U. 2.40325 ANG ATOM: 1 Fe1 AT 0.0000 0.2500 1.0000 IS 4.54149 A.U. 2.40325 ANG ATOM: 2 Fe2 AT 0.5000 -0.2500 1.0000 IS 4.54149 A.U. 2.40325 ANG ATOM: 2 Fe2 AT 0.5000 0.2500 1.0000 IS 4.54149 A.U. 2.40325 ANG ATOM: 4 Ba1 AT -0.2500 0.0000 0.7500 IS 6.39098 A.U. 3.38196 ANG ATOM: 4 Ba1 AT 0.2500 -0.5000 0.7500 IS 6.39098 A.U. 3.38196 ANG ATOM: 4 Ba1 AT 0.2500 0.5000 0.7500 IS 6.39098 A.U. 3.38196 ANG ATOM: 4 Ba1 AT 0.7500 0.0000 0.7500 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT 0.2500 0.0000 0.6045 IS 7.15808 A.U. 3.78789 ANG ATOM: 3 As1 AT -0.2500 0.0000 1.1045 IS 7.38006 A.U. 3.90536 ANG ATOM: 3 As1 AT 0.2500 -0.5000 1.1045 IS 7.38006 A.U. 3.90536 ANG ATOM: 3 As1 AT 0.7500 0.0000 1.1045 IS 7.38006 A.U. 3.90536 ANG ATOM: 3 As1 AT 0.2500 0.5000 1.1045 IS 7.38006 A.U. 3.90536 ANG ATOM: 3 As1 AT -0.2500 -0.5000 0.8955 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT -0.2500 0.5000 0.8955 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT 0.7500 -0.5000 0.8955 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT 0.7500 0.5000 0.8955 IS 7.48801 A.U. 3.96248 ANG ATOM: 4 Ba1 AT 0.2500 0.0000 1.2500 IS 8.72006 A.U. 4.61446 ANG ATOM: 2 Fe2 AT -0.5000 -0.2500 1.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 1 Fe1 AT 0.0000 -0.7500 1.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 Fe2 AT -0.5000 0.2500 1.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 1 Fe1 AT 0.0000 0.7500 1.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 Fe2 AT 0.5000 -0.7500 1.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 1 Fe1 AT 1.0000 -0.2500 1.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 Fe2 AT 0.5000 0.7500 1.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 1 Fe1 AT 1.0000 0.2500 1.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 EQUIV. 2 As1 AT 0.75000 0.00000 0.10450 ATOM: 2 Fe2 AT 0.5000 -0.2500 0.0000 IS 4.54149 A.U. 2.40325 ANG ATOM: 1 Fe1 AT 1.0000 -0.2500 0.0000 IS 4.54149 A.U. 2.40325 ANG ATOM: 2 Fe2 AT 0.5000 0.2500 0.0000 IS 4.54149 A.U. 2.40325 ANG ATOM: 1 Fe1 AT 1.0000 0.2500 0.0000 IS 4.54149 A.U. 2.40325 ANG ATOM: 4 Ba1 AT 0.2500 0.0000 0.2500 IS 6.39098 A.U. 3.38196 ANG ATOM: 4 Ba1 AT 0.7500 -0.5000 0.2500 IS 6.39098 A.U. 3.38196 ANG ATOM: 4 Ba1 AT 0.7500 0.5000 0.2500 IS 6.39098 A.U. 3.38196 ANG ATOM: 4 Ba1 AT 1.2500 0.0000 0.2500 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT 0.7500 0.0000 0.3955 IS 7.15808 A.U. 3.78789 ANG ATOM: 3 As1 AT 0.7500 -0.5000 -0.1045 IS 7.38006 A.U. 3.90536 ANG ATOM: 3 As1 AT 0.2500 0.0000 -0.1045 IS 7.38006 A.U. 3.90536 ANG ATOM: 3 As1 AT 0.7500 0.5000 -0.1045 IS 7.38006 A.U. 3.90536 ANG ATOM: 3 As1 AT 1.2500 0.0000 -0.1045 IS 7.38006 A.U. 3.90536 ANG ATOM: 3 As1 AT 0.2500 -0.5000 0.1045 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT 0.2500 0.5000 0.1045 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT 1.2500 -0.5000 0.1045 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT 1.2500 0.5000 0.1045 IS 7.48801 A.U. 3.96248 ANG ATOM: 4 Ba1 AT 0.7500 0.0000 -0.2500 IS 8.72006 A.U. 4.61446 ANG ATOM: 1 Fe1 AT 0.0000 -0.2500 0.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 1 Fe1 AT 0.0000 0.2500 0.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 Fe2 AT 0.5000 -0.7500 0.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 1 Fe1 AT 1.0000 -0.7500 0.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 Fe2 AT 0.5000 0.7500 0.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 1 Fe1 AT 1.0000 0.7500 0.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 Fe2 AT 1.5000 -0.2500 0.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 Fe2 AT 1.5000 0.2500 0.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 EQUIV. 3 As1 AT 0.25000 0.50000 0.10450 ATOM: 1 Fe1 AT 0.0000 0.2500 0.0000 IS 4.54149 A.U. 2.40325 ANG ATOM: 1 Fe1 AT 0.0000 0.7500 0.0000 IS 4.54149 A.U. 2.40325 ANG ATOM: 2 Fe2 AT 0.5000 0.2500 0.0000 IS 4.54149 A.U. 2.40325 ANG ATOM: 2 Fe2 AT 0.5000 0.7500 0.0000 IS 4.54149 A.U. 2.40325 ANG ATOM: 4 Ba1 AT -0.2500 0.5000 0.2500 IS 6.39098 A.U. 3.38196 ANG ATOM: 4 Ba1 AT 0.2500 0.0000 0.2500 IS 6.39098 A.U. 3.38196 ANG ATOM: 4 Ba1 AT 0.2500 1.0000 0.2500 IS 6.39098 A.U. 3.38196 ANG ATOM: 4 Ba1 AT 0.7500 0.5000 0.2500 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT 0.2500 0.5000 0.3955 IS 7.15808 A.U. 3.78789 ANG ATOM: 3 As1 AT -0.2500 0.5000 -0.1045 IS 7.38006 A.U. 3.90536 ANG ATOM: 3 As1 AT 0.2500 0.0000 -0.1045 IS 7.38006 A.U. 3.90536 ANG ATOM: 3 As1 AT 0.7500 0.5000 -0.1045 IS 7.38006 A.U. 3.90536 ANG ATOM: 3 As1 AT 0.2500 1.0000 -0.1045 IS 7.38006 A.U. 3.90536 ANG ATOM: 3 As1 AT -0.2500 0.0000 0.1045 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT -0.2500 1.0000 0.1045 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT 0.7500 0.0000 0.1045 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT 0.7500 1.0000 0.1045 IS 7.48801 A.U. 3.96248 ANG ATOM: 4 Ba1 AT 0.2500 0.5000 -0.2500 IS 8.72006 A.U. 4.61446 ANG ATOM: 1 Fe1 AT 0.0000 -0.2500 0.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 Fe2 AT -0.5000 0.2500 0.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 Fe2 AT -0.5000 0.7500 0.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 1 Fe1 AT 0.0000 1.2500 0.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 Fe2 AT 0.5000 -0.2500 0.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 1 Fe1 AT 1.0000 0.2500 0.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 1 Fe1 AT 1.0000 0.7500 0.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 Fe2 AT 0.5000 1.2500 0.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 3 EQUIV. 4 As1 AT 0.75000 0.50000 0.89550 ATOM: 2 Fe2 AT 0.5000 0.2500 1.0000 IS 4.54149 A.U. 2.40325 ANG ATOM: 2 Fe2 AT 0.5000 0.7500 1.0000 IS 4.54149 A.U. 2.40325 ANG ATOM: 1 Fe1 AT 1.0000 0.2500 1.0000 IS 4.54149 A.U. 2.40325 ANG ATOM: 1 Fe1 AT 1.0000 0.7500 1.0000 IS 4.54149 A.U. 2.40325 ANG ATOM: 4 Ba1 AT 0.2500 0.5000 0.7500 IS 6.39098 A.U. 3.38196 ANG ATOM: 4 Ba1 AT 0.7500 0.0000 0.7500 IS 6.39098 A.U. 3.38196 ANG ATOM: 4 Ba1 AT 0.7500 1.0000 0.7500 IS 6.39098 A.U. 3.38196 ANG ATOM: 4 Ba1 AT 1.2500 0.5000 0.7500 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT 0.7500 0.5000 0.6045 IS 7.15808 A.U. 3.78789 ANG ATOM: 3 As1 AT 0.7500 0.0000 1.1045 IS 7.38006 A.U. 3.90536 ANG ATOM: 3 As1 AT 0.2500 0.5000 1.1045 IS 7.38006 A.U. 3.90536 ANG ATOM: 3 As1 AT 0.7500 1.0000 1.1045 IS 7.38006 A.U. 3.90536 ANG ATOM: 3 As1 AT 1.2500 0.5000 1.1045 IS 7.38006 A.U. 3.90536 ANG ATOM: 3 As1 AT 0.2500 0.0000 0.8955 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT 0.2500 1.0000 0.8955 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT 1.2500 0.0000 0.8955 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT 1.2500 1.0000 0.8955 IS 7.48801 A.U. 3.96248 ANG ATOM: 4 Ba1 AT 0.7500 0.5000 1.2500 IS 8.72006 A.U. 4.61446 ANG ATOM: 1 Fe1 AT 0.0000 0.2500 1.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 1 Fe1 AT 0.0000 0.7500 1.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 Fe2 AT 0.5000 -0.2500 1.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 1 Fe1 AT 1.0000 -0.2500 1.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 Fe2 AT 0.5000 1.2500 1.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 1 Fe1 AT 1.0000 1.2500 1.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 Fe2 AT 1.5000 0.2500 1.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 2 Fe2 AT 1.5000 0.7500 1.0000 IS 8.75760 A.U. 4.63432 ANG ATOM: 4 EQUIV. 1 Ba1 AT 0.25000 0.00000 0.25000 RMT( 4)=2.50000 AND RMT( 3)=2.12000 SUMS TO 4.62000 LT. NN-DIST= 6.39098 ATOM: 3 As1 AT 0.2500 -0.5000 0.3955 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT -0.2500 0.0000 0.3955 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT 0.2500 0.5000 0.3955 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT 0.7500 0.0000 0.3955 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT -0.2500 0.0000 0.1045 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT 0.2500 -0.5000 0.1045 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT 0.7500 0.0000 0.1045 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT 0.2500 0.5000 0.1045 IS 6.39098 A.U. 3.38196 ANG ATOM: 1 Fe1 AT 0.0000 -0.2500 0.0000 IS 7.19962 A.U. 3.80987 ANG ATOM: 2 Fe2 AT 0.0000 -0.2500 0.5000 IS 7.19962 A.U. 3.80987 ANG ATOM: 1 Fe1 AT 0.5000 -0.2500 0.5000 IS 7.19962 A.U. 3.80987 ANG ATOM: 1 Fe1 AT 0.0000 0.2500 0.0000 IS 7.19962 A.U. 3.80987 ANG ATOM: 2 Fe2 AT 0.0000 0.2500 0.5000 IS 7.19962 A.U. 3.80987 ANG ATOM: 1 Fe1 AT 0.5000 0.2500 0.5000 IS 7.19962 A.U. 3.80987 ANG ATOM: 2 Fe2 AT 0.5000 -0.2500 0.0000 IS 7.19962 A.U. 3.80987 ANG ATOM: 2 Fe2 AT 0.5000 0.2500 0.0000 IS 7.19962 A.U. 3.80987 ANG ATOM: 4 Ba1 AT -0.2500 -0.5000 0.2500 IS 7.48801 A.U. 3.96248 ANG ATOM: 4 Ba1 AT -0.2500 0.5000 0.2500 IS 7.48801 A.U. 3.96248 ANG ATOM: 4 Ba1 AT 0.7500 -0.5000 0.2500 IS 7.48801 A.U. 3.96248 ANG ATOM: 4 Ba1 AT 0.7500 0.5000 0.2500 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT 0.2500 0.0000 0.6045 IS 8.72006 A.U. 4.61446 ANG ATOM: 3 As1 AT 0.2500 0.0000 -0.1045 IS 8.72006 A.U. 4.61446 ANG ATOM: 1 Fe1 AT -0.5000 -0.2500 0.5000 IS 10.38773 A.U. 5.49695 ANG ATOM: 1 Fe1 AT -0.5000 0.2500 0.5000 IS 10.38773 A.U. 5.49695 ANG ATOM: 2 Fe2 AT -0.5000 -0.2500 0.0000 IS 10.38773 A.U. 5.49695 ANG ATOM: 1 Fe1 AT 0.0000 -0.7500 0.0000 IS 10.38773 A.U. 5.49695 ANG ATOM: 2 Fe2 AT 0.0000 -0.7500 0.5000 IS 10.38773 A.U. 5.49695 ANG ATOM: 1 Fe1 AT 0.5000 -0.7500 0.5000 IS 10.38773 A.U. 5.49695 ANG ATOM: 2 Fe2 AT -0.5000 0.2500 0.0000 IS 10.38773 A.U. 5.49695 ANG ATOM: 1 Fe1 AT 0.0000 0.7500 0.0000 IS 10.38773 A.U. 5.49695 ANG ATOM: 2 Fe2 AT 0.0000 0.7500 0.5000 IS 10.38773 A.U. 5.49695 ANG ATOM: 1 Fe1 AT 0.5000 0.7500 0.5000 IS 10.38773 A.U. 5.49695 ANG ATOM: 2 Fe2 AT 0.5000 -0.7500 0.0000 IS 10.38773 A.U. 5.49695 ANG ATOM: 1 Fe1 AT 1.0000 -0.2500 0.0000 IS 10.38773 A.U. 5.49695 ANG ATOM: 2 Fe2 AT 1.0000 -0.2500 0.5000 IS 10.38773 A.U. 5.49695 ANG ATOM: 2 Fe2 AT 0.5000 0.7500 0.0000 IS 10.38773 A.U. 5.49695 ANG ATOM: 1 Fe1 AT 1.0000 0.2500 0.0000 IS 10.38773 A.U. 5.49695 ANG ATOM: 2 Fe2 AT 1.0000 0.2500 0.5000 IS 10.38773 A.U. 5.49695 ANG ATOM: 4 Ba1 AT -0.7500 0.0000 0.2500 IS 10.58965 A.U. 5.60380 ANG ATOM: 4 Ba1 AT 0.2500 -1.0000 0.2500 IS 10.58965 A.U. 5.60380 ANG ATOM: 4 Ba1 AT 0.2500 1.0000 0.2500 IS 10.58965 A.U. 5.60380 ANG ATOM: 4 Ba1 AT 1.2500 0.0000 0.2500 IS 10.58965 A.U. 5.60380 ANG ATOM: 3 As1 AT -0.2500 -0.5000 0.6045 IS 11.49390 A.U. 6.08231 ANG ATOM: 3 As1 AT -0.2500 0.5000 0.6045 IS 11.49390 A.U. 6.08231 ANG ATOM: 3 As1 AT -0.2500 -0.5000 -0.1045 IS 11.49390 A.U. 6.08231 ANG ATOM: 3 As1 AT 0.7500 -0.5000 0.6045 IS 11.49390 A.U. 6.08231 ANG ATOM: 3 As1 AT -0.2500 0.5000 -0.1045 IS 11.49390 A.U. 6.08231 ANG ATOM: 3 As1 AT 0.7500 0.5000 0.6045 IS 11.49390 A.U. 6.08231 ANG ATOM: 3 As1 AT 0.7500 -0.5000 -0.1045 IS 11.49390 A.U. 6.08231 ANG ATOM: 3 As1 AT 0.7500 0.5000 -0.1045 IS 11.49390 A.U. 6.08231 ANG ATOM: 3 As1 AT -0.7500 -0.5000 0.3955 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT -0.7500 0.5000 0.3955 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT -0.2500 -1.0000 0.3955 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT -0.2500 1.0000 0.3955 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT 0.7500 -1.0000 0.3955 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT 1.2500 -0.5000 0.3955 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT 1.2500 0.5000 0.3955 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT 0.7500 1.0000 0.3955 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT -0.2500 -1.0000 0.1045 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT -0.7500 -0.5000 0.1045 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT -0.7500 0.5000 0.1045 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT -0.2500 1.0000 0.1045 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT 0.7500 -1.0000 0.1045 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT 0.7500 1.0000 0.1045 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT 1.2500 -0.5000 0.1045 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT 1.2500 0.5000 0.1045 IS 12.36873 A.U. 6.54525 ANG ATOM: 4 EQUIV. 2 Ba1 AT 0.25000 0.50000 0.75000 ATOM: 3 As1 AT -0.2500 0.5000 0.8955 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT 0.2500 0.0000 0.6045 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT -0.2500 0.5000 0.6045 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT 0.2500 1.0000 0.6045 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT 0.2500 0.0000 0.8955 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT 0.7500 0.5000 0.8955 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT 0.7500 0.5000 0.6045 IS 6.39098 A.U. 3.38196 ANG ATOM: 3 As1 AT 0.2500 1.0000 0.8955 IS 6.39098 A.U. 3.38196 ANG ATOM: 1 Fe1 AT 0.0000 0.2500 1.0000 IS 7.19962 A.U. 3.80987 ANG ATOM: 1 Fe1 AT 0.0000 0.7500 1.0000 IS 7.19962 A.U. 3.80987 ANG ATOM: 2 Fe2 AT 0.0000 0.2500 0.5000 IS 7.19962 A.U. 3.80987 ANG ATOM: 2 Fe2 AT 0.0000 0.7500 0.5000 IS 7.19962 A.U. 3.80987 ANG ATOM: 1 Fe1 AT 0.5000 0.2500 0.5000 IS 7.19962 A.U. 3.80987 ANG ATOM: 1 Fe1 AT 0.5000 0.7500 0.5000 IS 7.19962 A.U. 3.80987 ANG ATOM: 2 Fe2 AT 0.5000 0.2500 1.0000 IS 7.19962 A.U. 3.80987 ANG ATOM: 2 Fe2 AT 0.5000 0.7500 1.0000 IS 7.19962 A.U. 3.80987 ANG ATOM: 4 Ba1 AT -0.2500 0.0000 0.7500 IS 7.48801 A.U. 3.96248 ANG ATOM: 4 Ba1 AT -0.2500 1.0000 0.7500 IS 7.48801 A.U. 3.96248 ANG ATOM: 4 Ba1 AT 0.7500 0.0000 0.7500 IS 7.48801 A.U. 3.96248 ANG ATOM: 4 Ba1 AT 0.7500 1.0000 0.7500 IS 7.48801 A.U. 3.96248 ANG ATOM: 3 As1 AT 0.2500 0.5000 1.1045 IS 8.72006 A.U. 4.61446 ANG ATOM: 3 As1 AT 0.2500 0.5000 0.3955 IS 8.72006 A.U. 4.61446 ANG ATOM: 1 Fe1 AT 0.0000 -0.2500 1.0000 IS 10.38773 A.U. 5.49695 ANG ATOM: 1 Fe1 AT -0.5000 0.2500 0.5000 IS 10.38773 A.U. 5.49695 ANG ATOM: 1 Fe1 AT -0.5000 0.7500 0.5000 IS 10.38773 A.U. 5.49695 ANG ATOM: 2 Fe2 AT -0.5000 0.2500 1.0000 IS 10.38773 A.U. 5.49695 ANG ATOM: 2 Fe2 AT -0.5000 0.7500 1.0000 IS 10.38773 A.U. 5.49695 ANG ATOM: 1 Fe1 AT 0.0000 1.2500 1.0000 IS 10.38773 A.U. 5.49695 ANG ATOM: 2 Fe2 AT 0.0000 -0.2500 0.5000 IS 10.38773 A.U. 5.49695 ANG ATOM: 1 Fe1 AT 0.5000 -0.2500 0.5000 IS 10.38773 A.U. 5.49695 ANG ATOM: 2 Fe2 AT 0.5000 -0.2500 1.0000 IS 10.38773 A.U. 5.49695 ANG ATOM: 1 Fe1 AT 1.0000 0.2500 1.0000 IS 10.38773 A.U. 5.49695 ANG ATOM: 1 Fe1 AT 1.0000 0.7500 1.0000 IS 10.38773 A.U. 5.49695 ANG ATOM: 2 Fe2 AT 0.0000 1.2500 0.5000 IS 10.38773 A.U. 5.49695 ANG ATOM: 1 Fe1 AT 0.5000 1.2500 0.5000 IS 10.38773 A.U. 5.49695 ANG ATOM: 2 Fe2 AT 0.5000 1.2500 1.0000 IS 10.38773 A.U. 5.49695 ANG ATOM: 2 Fe2 AT 1.0000 0.2500 0.5000 IS 10.38773 A.U. 5.49695 ANG ATOM: 2 Fe2 AT 1.0000 0.7500 0.5000 IS 10.38773 A.U. 5.49695 ANG ATOM: 4 Ba1 AT -0.7500 0.5000 0.7500 IS 10.58965 A.U. 5.60380 ANG ATOM: 4 Ba1 AT 0.2500 -0.5000 0.7500 IS 10.58965 A.U. 5.60380 ANG ATOM: 4 Ba1 AT 0.2500 1.5000 0.7500 IS 10.58965 A.U. 5.60380 ANG ATOM: 4 Ba1 AT 1.2500 0.5000 0.7500 IS 10.58965 A.U. 5.60380 ANG ATOM: 3 As1 AT -0.2500 0.0000 1.1045 IS 11.49390 A.U. 6.08231 ANG ATOM: 3 As1 AT -0.2500 1.0000 1.1045 IS 11.49390 A.U. 6.08231 ANG ATOM: 3 As1 AT 0.7500 0.0000 1.1045 IS 11.49390 A.U. 6.08231 ANG ATOM: 3 As1 AT 0.7500 1.0000 1.1045 IS 11.49390 A.U. 6.08231 ANG ATOM: 3 As1 AT -0.2500 0.0000 0.3955 IS 11.49390 A.U. 6.08231 ANG ATOM: 3 As1 AT -0.2500 1.0000 0.3955 IS 11.49390 A.U. 6.08231 ANG ATOM: 3 As1 AT 0.7500 0.0000 0.3955 IS 11.49390 A.U. 6.08231 ANG ATOM: 3 As1 AT 0.7500 1.0000 0.3955 IS 11.49390 A.U. 6.08231 ANG ATOM: 3 As1 AT -0.7500 0.0000 0.6045 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT -0.7500 1.0000 0.6045 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT -0.2500 -0.5000 0.8955 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT -0.2500 -0.5000 0.6045 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT -0.7500 0.0000 0.8955 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT -0.7500 1.0000 0.8955 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT -0.2500 1.5000 0.8955 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT -0.2500 1.5000 0.6045 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT 0.7500 -0.5000 0.8955 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT 0.7500 -0.5000 0.6045 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT 1.2500 0.0000 0.6045 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT 0.7500 1.5000 0.8955 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT 1.2500 1.0000 0.6045 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT 0.7500 1.5000 0.6045 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT 1.2500 0.0000 0.8955 IS 12.36873 A.U. 6.54525 ANG ATOM: 3 As1 AT 1.2500 1.0000 0.8955 IS 12.36873 A.U. 6.54525 ANG SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.541 41002.0| 5.295 21000.0| 5.295 21001.0| 7.200 41003.0| 7.488 41001.0| 2 | 4.541 41002.0| 5.295 21001.0| 5.295 21000.0| 7.200 41003.0| 7.488 41001.0| 3 | 4.541 41002.0| 5.295 21000.0| 5.295 21001.0| 7.200 41003.0| 7.488 41000.0| 4 | 4.541 41002.0| 5.295 21000.0| 5.295 21001.0| 7.200 41003.0| 7.488 41000.0| 5 | 4.541 21000.0| 4.541 21001.0| 6.391 41003.0| 7.158 11002.0| 7.380 41002.0| 6 | 4.541 21001.0| 4.541 21000.0| 6.391 41003.0| 7.158 11002.0| 7.380 41002.0| 7 | 4.541 21000.0| 4.541 21001.0| 6.391 41003.0| 7.158 11002.0| 7.380 41002.0| 8 | 4.541 21001.0| 4.541 21000.0| 6.391 41003.0| 7.158 11002.0| 7.380 41002.0| 9 | 6.391 81002.0| 7.200 41000.0| 7.200 41001.0| 7.488 41003.0| 8.720 21002.0| 10 | 6.391 81002.0| 7.200 41000.0| 7.200 41001.0| 7.488 41003.0| 8.720 21002.0| 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: 5 and ATOM: 6 are equivalent ATOM: 5 and ATOM: 7 are equivalent ATOM: 5 and ATOM: 8 are equivalent ATOM: 9 and ATOM: 9 are equivalent ATOM: 9 and ATOM: 10 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: 4 4 ATOM KIND: 4 OLD and NEW MULTIPLICITY: 2 2