LiFeAs P 3 RELA 7.164710 7.164710 12.026033 90.000000 90.000000 90.000000 -1 0.75000000 0.25000000 0.50000000 2 -1 0.25000000 0.75000000 0.50000000 Fe NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 26.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 2 0.25000000 0.25000000 0.26350000 2 2 0.75000000 0.75000000 0.73650000 As NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 33.0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3 0.25000000 0.25000000 0.84590000 2 3 0.75000000 0.75000000 0.15410000 Li NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 3.0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Bravais Matrix: 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 ATOM: 1 EQUIV. 1 Fe AT 0.75000 0.25000 0.50000 RMT( 1)=2.00000 AND RMT( 2)=2.00000 SUMS TO 4.00000 LT. NN-DIST= 4.57411 ATOM: 2 As AT 0.7500 -0.2500 0.7365 IS 4.57411 A.U. 2.42051 ANG ATOM: 2 As AT 0.2500 0.2500 0.2635 IS 4.57411 A.U. 2.42051 ANG ATOM: 2 As AT 1.2500 0.2500 0.2635 IS 4.57411 A.U. 2.42051 ANG ATOM: 2 As AT 0.7500 0.7500 0.7365 IS 4.57411 A.U. 2.42051 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 5.06622 A.U. 2.68092 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 5.06622 A.U. 2.68092 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 5.06622 A.U. 2.68092 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 5.06622 A.U. 2.68092 ANG ATOM: 3 Li AT 0.2500 0.2500 0.8459 IS 5.48974 A.U. 2.90504 ANG ATOM: 3 Li AT 0.7500 0.7500 0.1541 IS 5.48974 A.U. 2.90504 ANG ATOM: 3 Li AT 0.7500 -0.2500 0.1541 IS 5.48974 A.U. 2.90504 ANG ATOM: 3 Li AT 1.2500 0.2500 0.8459 IS 5.48974 A.U. 2.90504 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 7.16471 A.U. 3.79140 ANG ATOM: 1 Fe AT 0.7500 -0.7500 0.5000 IS 7.16471 A.U. 3.79140 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 7.16471 A.U. 3.79140 ANG ATOM: 1 Fe AT 1.7500 0.2500 0.5000 IS 7.16471 A.U. 3.79140 ANG ATOM: 2 As AT -0.2500 0.7500 0.7365 IS 8.50033 A.U. 4.49818 ANG ATOM: 2 As AT -0.2500 -0.2500 0.7365 IS 8.50033 A.U. 4.49818 ANG ATOM: 2 As AT 0.2500 -0.7500 0.2635 IS 8.50033 A.U. 4.49818 ANG ATOM: 2 As AT 0.2500 1.2500 0.2635 IS 8.50033 A.U. 4.49818 ANG ATOM: 2 As AT 1.2500 -0.7500 0.2635 IS 8.50033 A.U. 4.49818 ANG ATOM: 2 As AT 1.7500 -0.2500 0.7365 IS 8.50033 A.U. 4.49818 ANG ATOM: 2 As AT 1.2500 1.2500 0.2635 IS 8.50033 A.U. 4.49818 ANG ATOM: 2 As AT 1.7500 0.7500 0.7365 IS 8.50033 A.U. 4.49818 ANG ATOM: 3 Li AT 0.7500 -0.2500 1.1541 IS 8.64354 A.U. 4.57396 ANG ATOM: 3 Li AT 0.7500 0.7500 1.1541 IS 8.64354 A.U. 4.57396 ANG ATOM: 3 Li AT 1.2500 0.2500 -0.1541 IS 8.64354 A.U. 4.57396 ANG ATOM: 3 Li AT 0.2500 0.2500 -0.1541 IS 8.64354 A.U. 4.57396 ANG ATOM: 3 Li AT -0.2500 0.7500 0.1541 IS 9.02609 A.U. 4.77640 ANG ATOM: 3 Li AT 0.2500 -0.7500 0.8459 IS 9.02609 A.U. 4.77640 ANG ATOM: 3 Li AT 1.2500 -0.7500 0.8459 IS 9.02609 A.U. 4.77640 ANG ATOM: 3 Li AT 1.7500 -0.2500 0.1541 IS 9.02609 A.U. 4.77640 ANG ATOM: 3 Li AT 1.7500 0.7500 0.1541 IS 9.02609 A.U. 4.77640 ANG ATOM: 3 Li AT -0.2500 -0.2500 0.1541 IS 9.02609 A.U. 4.77640 ANG ATOM: 3 Li AT 0.2500 1.2500 0.8459 IS 9.02609 A.U. 4.77640 ANG ATOM: 3 Li AT 1.2500 1.2500 0.8459 IS 9.02609 A.U. 4.77640 ANG ATOM: 1 EQUIV. 2 Fe AT 0.25000 0.75000 0.50000 ATOM: 2 As AT -0.2500 0.7500 0.7365 IS 4.57411 A.U. 2.42051 ANG ATOM: 2 As AT 0.2500 0.2500 0.2635 IS 4.57411 A.U. 2.42051 ANG ATOM: 2 As AT 0.2500 1.2500 0.2635 IS 4.57411 A.U. 2.42051 ANG ATOM: 2 As AT 0.7500 0.7500 0.7365 IS 4.57411 A.U. 2.42051 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 5.06622 A.U. 2.68092 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 5.06622 A.U. 2.68092 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 5.06622 A.U. 2.68092 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 5.06622 A.U. 2.68092 ANG ATOM: 3 Li AT 0.2500 0.2500 0.8459 IS 5.48974 A.U. 2.90504 ANG ATOM: 3 Li AT 0.7500 0.7500 0.1541 IS 5.48974 A.U. 2.90504 ANG ATOM: 3 Li AT -0.2500 0.7500 0.1541 IS 5.48974 A.U. 2.90504 ANG ATOM: 3 Li AT 0.2500 1.2500 0.8459 IS 5.48974 A.U. 2.90504 ANG ATOM: 1 Fe AT -0.7500 0.7500 0.5000 IS 7.16471 A.U. 3.79140 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 7.16471 A.U. 3.79140 ANG ATOM: 1 Fe AT 0.2500 1.7500 0.5000 IS 7.16471 A.U. 3.79140 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 7.16471 A.U. 3.79140 ANG ATOM: 2 As AT -0.2500 -0.2500 0.7365 IS 8.50033 A.U. 4.49818 ANG ATOM: 2 As AT -0.7500 0.2500 0.2635 IS 8.50033 A.U. 4.49818 ANG ATOM: 2 As AT -0.7500 1.2500 0.2635 IS 8.50033 A.U. 4.49818 ANG ATOM: 2 As AT -0.2500 1.7500 0.7365 IS 8.50033 A.U. 4.49818 ANG ATOM: 2 As AT 0.7500 -0.2500 0.7365 IS 8.50033 A.U. 4.49818 ANG ATOM: 2 As AT 1.2500 0.2500 0.2635 IS 8.50033 A.U. 4.49818 ANG ATOM: 2 As AT 1.2500 1.2500 0.2635 IS 8.50033 A.U. 4.49818 ANG ATOM: 2 As AT 0.7500 1.7500 0.7365 IS 8.50033 A.U. 4.49818 ANG ATOM: 3 Li AT -0.2500 0.7500 1.1541 IS 8.64354 A.U. 4.57396 ANG ATOM: 3 Li AT 0.7500 0.7500 1.1541 IS 8.64354 A.U. 4.57396 ANG ATOM: 3 Li AT 0.2500 1.2500 -0.1541 IS 8.64354 A.U. 4.57396 ANG ATOM: 3 Li AT 0.2500 0.2500 -0.1541 IS 8.64354 A.U. 4.57396 ANG ATOM: 3 Li AT -0.7500 0.2500 0.8459 IS 9.02609 A.U. 4.77640 ANG ATOM: 3 Li AT -0.7500 1.2500 0.8459 IS 9.02609 A.U. 4.77640 ANG ATOM: 3 Li AT -0.2500 1.7500 0.1541 IS 9.02609 A.U. 4.77640 ANG ATOM: 3 Li AT 0.7500 1.7500 0.1541 IS 9.02609 A.U. 4.77640 ANG ATOM: 3 Li AT -0.2500 -0.2500 0.1541 IS 9.02609 A.U. 4.77640 ANG ATOM: 3 Li AT 0.7500 -0.2500 0.1541 IS 9.02609 A.U. 4.77640 ANG ATOM: 3 Li AT 1.2500 0.2500 0.8459 IS 9.02609 A.U. 4.77640 ANG ATOM: 3 Li AT 1.2500 1.2500 0.8459 IS 9.02609 A.U. 4.77640 ANG ATOM: 2 EQUIV. 1 As AT 0.25000 0.25000 0.26350 RMT( 2)=2.00000 AND RMT( 1)=2.00000 SUMS TO 4.00000 LT. NN-DIST= 4.57411 ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 4.57411 A.U. 2.42051 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 4.57411 A.U. 2.42051 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 4.57411 A.U. 2.42051 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 4.57411 A.U. 2.42051 ANG ATOM: 3 Li AT 0.2500 0.2500 -0.1541 IS 5.02207 A.U. 2.65756 ANG ATOM: 3 Li AT -0.2500 0.7500 0.1541 IS 5.23426 A.U. 2.76985 ANG ATOM: 3 Li AT -0.2500 -0.2500 0.1541 IS 5.23426 A.U. 2.76985 ANG ATOM: 3 Li AT 0.7500 -0.2500 0.1541 IS 5.23426 A.U. 2.76985 ANG ATOM: 3 Li AT 0.7500 0.7500 0.1541 IS 5.23426 A.U. 2.76985 ANG ATOM: 3 Li AT 0.2500 0.2500 0.8459 IS 7.00396 A.U. 3.70634 ANG ATOM: 2 As AT -0.7500 0.2500 0.2635 IS 7.16471 A.U. 3.79140 ANG ATOM: 2 As AT 0.2500 -0.7500 0.2635 IS 7.16471 A.U. 3.79140 ANG ATOM: 2 As AT 0.2500 1.2500 0.2635 IS 7.16471 A.U. 3.79140 ANG ATOM: 2 As AT 1.2500 0.2500 0.2635 IS 7.16471 A.U. 3.79140 ANG ATOM: 2 As AT -0.2500 -0.2500 0.7365 IS 7.61731 A.U. 4.03091 ANG ATOM: 2 As AT -0.2500 0.7500 0.7365 IS 7.61731 A.U. 4.03091 ANG ATOM: 2 As AT 0.7500 -0.2500 0.7365 IS 7.61731 A.U. 4.03091 ANG ATOM: 2 As AT 0.7500 0.7500 0.7365 IS 7.61731 A.U. 4.03091 ANG ATOM: 2 As AT -0.2500 0.7500 -0.2635 IS 8.11377 A.U. 4.29362 ANG ATOM: 2 As AT 0.7500 -0.2500 -0.2635 IS 8.11377 A.U. 4.29362 ANG ATOM: 2 As AT 0.7500 0.7500 -0.2635 IS 8.11377 A.U. 4.29362 ANG ATOM: 2 As AT -0.2500 -0.2500 -0.2635 IS 8.11377 A.U. 4.29362 ANG ATOM: 1 Fe AT -0.7500 0.7500 0.5000 IS 8.50033 A.U. 4.49818 ANG ATOM: 1 Fe AT -0.2500 -0.7500 0.5000 IS 8.50033 A.U. 4.49818 ANG ATOM: 1 Fe AT -0.7500 -0.2500 0.5000 IS 8.50033 A.U. 4.49818 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 8.50033 A.U. 4.49818 ANG ATOM: 1 Fe AT 0.7500 -0.7500 0.5000 IS 8.50033 A.U. 4.49818 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 8.50033 A.U. 4.49818 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 8.50033 A.U. 4.49818 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 8.50033 A.U. 4.49818 ANG ATOM: 3 Li AT 0.2500 1.2500 -0.1541 IS 8.74953 A.U. 4.63005 ANG ATOM: 3 Li AT 1.2500 0.2500 -0.1541 IS 8.74953 A.U. 4.63005 ANG ATOM: 3 Li AT -0.7500 0.2500 -0.1541 IS 8.74953 A.U. 4.63005 ANG ATOM: 3 Li AT 0.2500 -0.7500 -0.1541 IS 8.74953 A.U. 4.63005 ANG ATOM: 2 EQUIV. 2 As AT 0.75000 0.75000 0.73650 ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 4.57411 A.U. 2.42051 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 4.57411 A.U. 2.42051 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 4.57411 A.U. 2.42051 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 4.57411 A.U. 2.42051 ANG ATOM: 3 Li AT 0.7500 0.7500 1.1541 IS 5.02207 A.U. 2.65756 ANG ATOM: 3 Li AT 0.2500 0.2500 0.8459 IS 5.23426 A.U. 2.76985 ANG ATOM: 3 Li AT 1.2500 0.2500 0.8459 IS 5.23426 A.U. 2.76985 ANG ATOM: 3 Li AT 0.2500 1.2500 0.8459 IS 5.23426 A.U. 2.76985 ANG ATOM: 3 Li AT 1.2500 1.2500 0.8459 IS 5.23426 A.U. 2.76985 ANG ATOM: 3 Li AT 0.7500 0.7500 0.1541 IS 7.00396 A.U. 3.70634 ANG ATOM: 2 As AT -0.2500 0.7500 0.7365 IS 7.16471 A.U. 3.79140 ANG ATOM: 2 As AT 0.7500 -0.2500 0.7365 IS 7.16471 A.U. 3.79140 ANG ATOM: 2 As AT 0.7500 1.7500 0.7365 IS 7.16471 A.U. 3.79140 ANG ATOM: 2 As AT 1.7500 0.7500 0.7365 IS 7.16471 A.U. 3.79140 ANG ATOM: 2 As AT 1.2500 0.2500 0.2635 IS 7.61731 A.U. 4.03091 ANG ATOM: 2 As AT 1.2500 1.2500 0.2635 IS 7.61731 A.U. 4.03091 ANG ATOM: 2 As AT 0.2500 0.2500 0.2635 IS 7.61731 A.U. 4.03091 ANG ATOM: 2 As AT 0.2500 1.2500 0.2635 IS 7.61731 A.U. 4.03091 ANG ATOM: 2 As AT 0.2500 0.2500 1.2635 IS 8.11377 A.U. 4.29362 ANG ATOM: 2 As AT 0.2500 1.2500 1.2635 IS 8.11377 A.U. 4.29362 ANG ATOM: 2 As AT 1.2500 0.2500 1.2635 IS 8.11377 A.U. 4.29362 ANG ATOM: 2 As AT 1.2500 1.2500 1.2635 IS 8.11377 A.U. 4.29362 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 8.50033 A.U. 4.49818 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 8.50033 A.U. 4.49818 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 8.50033 A.U. 4.49818 ANG ATOM: 1 Fe AT 0.2500 1.7500 0.5000 IS 8.50033 A.U. 4.49818 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 8.50033 A.U. 4.49818 ANG ATOM: 1 Fe AT 1.7500 0.2500 0.5000 IS 8.50033 A.U. 4.49818 ANG ATOM: 1 Fe AT 1.7500 1.2500 0.5000 IS 8.50033 A.U. 4.49818 ANG ATOM: 1 Fe AT 1.2500 1.7500 0.5000 IS 8.50033 A.U. 4.49818 ANG ATOM: 3 Li AT -0.2500 0.7500 1.1541 IS 8.74953 A.U. 4.63005 ANG ATOM: 3 Li AT 0.7500 -0.2500 1.1541 IS 8.74953 A.U. 4.63005 ANG ATOM: 3 Li AT 0.7500 1.7500 1.1541 IS 8.74953 A.U. 4.63005 ANG ATOM: 3 Li AT 1.7500 0.7500 1.1541 IS 8.74953 A.U. 4.63005 ANG ATOM: 3 EQUIV. 1 Li AT 0.25000 0.25000 0.84590 RMT( 3)=2.00000 AND RMT( 2)=2.00000 SUMS TO 4.00000 LT. NN-DIST= 5.02207 ATOM: 2 As AT 0.2500 0.2500 1.2635 IS 5.02207 A.U. 2.65756 ANG ATOM: 2 As AT -0.2500 0.7500 0.7365 IS 5.23426 A.U. 2.76985 ANG ATOM: 2 As AT 0.7500 0.7500 0.7365 IS 5.23426 A.U. 2.76985 ANG ATOM: 2 As AT -0.2500 -0.2500 0.7365 IS 5.23426 A.U. 2.76985 ANG ATOM: 2 As AT 0.7500 -0.2500 0.7365 IS 5.23426 A.U. 2.76985 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 5.48974 A.U. 2.90504 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 5.48974 A.U. 2.90504 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 5.48974 A.U. 2.90504 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 5.48974 A.U. 2.90504 ANG ATOM: 3 Li AT -0.2500 -0.2500 1.1541 IS 6.27727 A.U. 3.32179 ANG ATOM: 3 Li AT -0.2500 0.7500 1.1541 IS 6.27727 A.U. 3.32179 ANG ATOM: 3 Li AT 0.7500 -0.2500 1.1541 IS 6.27727 A.U. 3.32179 ANG ATOM: 3 Li AT 0.7500 0.7500 1.1541 IS 6.27727 A.U. 3.32179 ANG ATOM: 2 As AT 0.2500 0.2500 0.2635 IS 7.00396 A.U. 3.70634 ANG ATOM: 3 Li AT -0.7500 0.2500 0.8459 IS 7.16471 A.U. 3.79140 ANG ATOM: 3 Li AT 0.2500 -0.7500 0.8459 IS 7.16471 A.U. 3.79140 ANG ATOM: 3 Li AT 0.2500 1.2500 0.8459 IS 7.16471 A.U. 3.79140 ANG ATOM: 3 Li AT 1.2500 0.2500 0.8459 IS 7.16471 A.U. 3.79140 ANG ATOM: 1 Fe AT -0.2500 0.2500 1.5000 IS 8.64354 A.U. 4.57396 ANG ATOM: 1 Fe AT 0.2500 -0.2500 1.5000 IS 8.64354 A.U. 4.57396 ANG ATOM: 1 Fe AT 0.7500 0.2500 1.5000 IS 8.64354 A.U. 4.57396 ANG ATOM: 1 Fe AT 0.2500 0.7500 1.5000 IS 8.64354 A.U. 4.57396 ANG ATOM: 2 As AT -0.7500 0.2500 1.2635 IS 8.74953 A.U. 4.63005 ANG ATOM: 2 As AT 0.2500 -0.7500 1.2635 IS 8.74953 A.U. 4.63005 ANG ATOM: 2 As AT 0.2500 1.2500 1.2635 IS 8.74953 A.U. 4.63005 ANG ATOM: 2 As AT 1.2500 0.2500 1.2635 IS 8.74953 A.U. 4.63005 ANG ATOM: 1 Fe AT -0.7500 0.7500 0.5000 IS 9.02609 A.U. 4.77640 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 9.02609 A.U. 4.77640 ANG ATOM: 1 Fe AT 0.7500 -0.7500 0.5000 IS 9.02609 A.U. 4.77640 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 9.02609 A.U. 4.77640 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 9.02609 A.U. 4.77640 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 9.02609 A.U. 4.77640 ANG ATOM: 1 Fe AT -0.2500 -0.7500 0.5000 IS 9.02609 A.U. 4.77640 ANG ATOM: 1 Fe AT -0.7500 -0.2500 0.5000 IS 9.02609 A.U. 4.77640 ANG ATOM: 3 Li AT 0.7500 0.7500 0.1541 IS 9.74076 A.U. 5.15459 ANG ATOM: 3 Li AT -0.2500 -0.2500 0.1541 IS 9.74076 A.U. 5.15459 ANG ATOM: 3 Li AT -0.2500 0.7500 0.1541 IS 9.74076 A.U. 5.15459 ANG ATOM: 3 Li AT 0.7500 -0.2500 0.1541 IS 9.74076 A.U. 5.15459 ANG ATOM: 2 As AT 0.2500 1.2500 0.2635 IS 10.01941 A.U. 5.30204 ANG ATOM: 2 As AT 1.2500 0.2500 0.2635 IS 10.01941 A.U. 5.30204 ANG ATOM: 2 As AT -0.7500 0.2500 0.2635 IS 10.01941 A.U. 5.30204 ANG ATOM: 2 As AT 0.2500 -0.7500 0.2635 IS 10.01941 A.U. 5.30204 ANG ATOM: 3 EQUIV. 2 Li AT 0.75000 0.75000 0.15410 ATOM: 2 As AT 0.7500 0.7500 -0.2635 IS 5.02207 A.U. 2.65756 ANG ATOM: 2 As AT 0.2500 0.2500 0.2635 IS 5.23426 A.U. 2.76985 ANG ATOM: 2 As AT 0.2500 1.2500 0.2635 IS 5.23426 A.U. 2.76985 ANG ATOM: 2 As AT 1.2500 0.2500 0.2635 IS 5.23426 A.U. 2.76985 ANG ATOM: 2 As AT 1.2500 1.2500 0.2635 IS 5.23426 A.U. 2.76985 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 5.48974 A.U. 2.90504 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 5.48974 A.U. 2.90504 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 5.48974 A.U. 2.90504 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 5.48974 A.U. 2.90504 ANG ATOM: 3 Li AT 0.2500 1.2500 -0.1541 IS 6.27727 A.U. 3.32179 ANG ATOM: 3 Li AT 1.2500 0.2500 -0.1541 IS 6.27727 A.U. 3.32179 ANG ATOM: 3 Li AT 1.2500 1.2500 -0.1541 IS 6.27727 A.U. 3.32179 ANG ATOM: 3 Li AT 0.2500 0.2500 -0.1541 IS 6.27727 A.U. 3.32179 ANG ATOM: 2 As AT 0.7500 0.7500 0.7365 IS 7.00396 A.U. 3.70634 ANG ATOM: 3 Li AT -0.2500 0.7500 0.1541 IS 7.16471 A.U. 3.79140 ANG ATOM: 3 Li AT 0.7500 -0.2500 0.1541 IS 7.16471 A.U. 3.79140 ANG ATOM: 3 Li AT 0.7500 1.7500 0.1541 IS 7.16471 A.U. 3.79140 ANG ATOM: 3 Li AT 1.7500 0.7500 0.1541 IS 7.16471 A.U. 3.79140 ANG ATOM: 1 Fe AT 0.7500 1.2500 -0.5000 IS 8.64354 A.U. 4.57396 ANG ATOM: 1 Fe AT 1.2500 0.7500 -0.5000 IS 8.64354 A.U. 4.57396 ANG ATOM: 1 Fe AT 0.7500 0.2500 -0.5000 IS 8.64354 A.U. 4.57396 ANG ATOM: 1 Fe AT 0.2500 0.7500 -0.5000 IS 8.64354 A.U. 4.57396 ANG ATOM: 2 As AT -0.2500 0.7500 -0.2635 IS 8.74953 A.U. 4.63005 ANG ATOM: 2 As AT 0.7500 -0.2500 -0.2635 IS 8.74953 A.U. 4.63005 ANG ATOM: 2 As AT 0.7500 1.7500 -0.2635 IS 8.74953 A.U. 4.63005 ANG ATOM: 2 As AT 1.7500 0.7500 -0.2635 IS 8.74953 A.U. 4.63005 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 9.02609 A.U. 4.77640 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 9.02609 A.U. 4.77640 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 9.02609 A.U. 4.77640 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 9.02609 A.U. 4.77640 ANG ATOM: 1 Fe AT 0.2500 1.7500 0.5000 IS 9.02609 A.U. 4.77640 ANG ATOM: 1 Fe AT 1.7500 0.2500 0.5000 IS 9.02609 A.U. 4.77640 ANG ATOM: 1 Fe AT 1.7500 1.2500 0.5000 IS 9.02609 A.U. 4.77640 ANG ATOM: 1 Fe AT 1.2500 1.7500 0.5000 IS 9.02609 A.U. 4.77640 ANG ATOM: 3 Li AT 0.2500 0.2500 0.8459 IS 9.74076 A.U. 5.15459 ANG ATOM: 3 Li AT 0.2500 1.2500 0.8459 IS 9.74076 A.U. 5.15459 ANG ATOM: 3 Li AT 1.2500 0.2500 0.8459 IS 9.74076 A.U. 5.15459 ANG ATOM: 3 Li AT 1.2500 1.2500 0.8459 IS 9.74076 A.U. 5.15459 ANG ATOM: 2 As AT -0.2500 0.7500 0.7365 IS 10.01941 A.U. 5.30204 ANG ATOM: 2 As AT 0.7500 -0.2500 0.7365 IS 10.01941 A.U. 5.30204 ANG ATOM: 2 As AT 0.7500 1.7500 0.7365 IS 10.01941 A.U. 5.30204 ANG ATOM: 2 As AT 1.7500 0.7500 0.7365 IS 10.01941 A.U. 5.30204 ANG SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.574 4 33.0| 5.066 4 26.0| 5.490 4 3.0| 7.165 4 26.0| 2 | 4.574 4 33.0| 5.066 4 26.0| 5.490 4 3.0| 7.165 4 26.0| 3 | 4.574 4 26.0| 5.022 1 3.0| 5.234 4 3.0| 7.004 1 3.0| 4 | 4.574 4 26.0| 5.022 1 3.0| 5.234 4 3.0| 7.004 1 3.0| 5 | 5.022 1 33.0| 5.234 4 33.0| 5.490 4 26.0| 6.277 4 3.0| 6 | 5.022 1 33.0| 5.234 4 33.0| 5.490 4 26.0| 6.277 4 3.0| 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 KIND: 1 OLD and NEW MULTIPLICITY: 2 2 ATOM KIND: 2 OLD and NEW MULTIPLICITY: 2 2 ATOM KIND: 3 OLD and NEW MULTIPLICITY: 2 2