NaFeAs P 3 RELA 7.459300 7.459300 13.211307 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= 2.4200 Z: 26.0 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 -2 0.25000000 0.25000000 0.29766000 2 -2 0.75000000 0.75000000 0.70234000 As NPT= 781 R0=0.00010000 RMT= 2.1400 Z: 33.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -3 0.25000000 0.25000000 0.85327000 2 -3 0.75000000 0.75000000 0.14673000 Na NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 11.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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)=2.42000 AND RMT( 2)=2.14000 SUMS TO 4.56000 LT. NN-DIST= 4.58870 ATOM: 2 As AT 0.7500 -0.2500 0.7023 IS 4.58870 A.U. 2.42823 ANG ATOM: 2 As AT 0.2500 0.2500 0.2977 IS 4.58870 A.U. 2.42823 ANG ATOM: 2 As AT 0.7500 0.7500 0.7023 IS 4.58870 A.U. 2.42823 ANG ATOM: 2 As AT 1.2500 0.2500 0.2977 IS 4.58870 A.U. 2.42823 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 5.27452 A.U. 2.79116 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 5.27452 A.U. 2.79116 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 5.27452 A.U. 2.79116 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 5.27452 A.U. 2.79116 ANG ATOM: 3 Na AT 0.2500 0.2500 0.8533 IS 5.97433 A.U. 3.16148 ANG ATOM: 3 Na AT 0.7500 0.7500 0.1467 IS 5.97433 A.U. 3.16148 ANG ATOM: 3 Na AT 0.7500 -0.2500 0.1467 IS 5.97433 A.U. 3.16148 ANG ATOM: 3 Na AT 1.2500 0.2500 0.8533 IS 5.97433 A.U. 3.16148 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 7.45930 A.U. 3.94729 ANG ATOM: 1 Fe AT 0.7500 -0.7500 0.5000 IS 7.45930 A.U. 3.94729 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 7.45930 A.U. 3.94729 ANG ATOM: 1 Fe AT 1.7500 0.2500 0.5000 IS 7.45930 A.U. 3.94729 ANG ATOM: 2 As AT -0.2500 -0.2500 0.7023 IS 8.75770 A.U. 4.63437 ANG ATOM: 2 As AT -0.2500 0.7500 0.7023 IS 8.75770 A.U. 4.63437 ANG ATOM: 2 As AT 0.2500 1.2500 0.2977 IS 8.75770 A.U. 4.63437 ANG ATOM: 2 As AT 1.2500 -0.7500 0.2977 IS 8.75770 A.U. 4.63437 ANG ATOM: 2 As AT 1.7500 -0.2500 0.7023 IS 8.75770 A.U. 4.63437 ANG ATOM: 2 As AT 1.2500 1.2500 0.2977 IS 8.75770 A.U. 4.63437 ANG ATOM: 2 As AT 0.2500 -0.7500 0.2977 IS 8.75770 A.U. 4.63437 ANG ATOM: 2 As AT 1.7500 0.7500 0.7023 IS 8.75770 A.U. 4.63437 ANG ATOM: 1 EQUIV. 2 Fe AT 0.25000 0.75000 0.50000 ATOM: 2 As AT -0.2500 0.7500 0.7023 IS 4.58870 A.U. 2.42823 ANG ATOM: 2 As AT 0.2500 0.2500 0.2977 IS 4.58870 A.U. 2.42823 ANG ATOM: 2 As AT 0.7500 0.7500 0.7023 IS 4.58870 A.U. 2.42823 ANG ATOM: 2 As AT 0.2500 1.2500 0.2977 IS 4.58870 A.U. 2.42823 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 5.27452 A.U. 2.79116 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 5.27452 A.U. 2.79116 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 5.27452 A.U. 2.79116 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 5.27452 A.U. 2.79116 ANG ATOM: 3 Na AT 0.2500 0.2500 0.8533 IS 5.97433 A.U. 3.16148 ANG ATOM: 3 Na AT 0.7500 0.7500 0.1467 IS 5.97433 A.U. 3.16148 ANG ATOM: 3 Na AT -0.2500 0.7500 0.1467 IS 5.97433 A.U. 3.16148 ANG ATOM: 3 Na AT 0.2500 1.2500 0.8533 IS 5.97433 A.U. 3.16148 ANG ATOM: 1 Fe AT -0.7500 0.7500 0.5000 IS 7.45930 A.U. 3.94729 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 7.45930 A.U. 3.94729 ANG ATOM: 1 Fe AT 0.2500 1.7500 0.5000 IS 7.45930 A.U. 3.94729 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 7.45930 A.U. 3.94729 ANG ATOM: 2 As AT -0.2500 -0.2500 0.7023 IS 8.75770 A.U. 4.63437 ANG ATOM: 2 As AT -0.7500 1.2500 0.2977 IS 8.75770 A.U. 4.63437 ANG ATOM: 2 As AT -0.2500 1.7500 0.7023 IS 8.75770 A.U. 4.63437 ANG ATOM: 2 As AT 0.7500 -0.2500 0.7023 IS 8.75770 A.U. 4.63437 ANG ATOM: 2 As AT 1.2500 0.2500 0.2977 IS 8.75770 A.U. 4.63437 ANG ATOM: 2 As AT 1.2500 1.2500 0.2977 IS 8.75770 A.U. 4.63437 ANG ATOM: 2 As AT -0.7500 0.2500 0.2977 IS 8.75770 A.U. 4.63437 ANG ATOM: 2 As AT 0.7500 1.7500 0.7023 IS 8.75770 A.U. 4.63437 ANG ATOM: 2 EQUIV. 1 As AT 0.25000 0.25000 0.29766 RMT( 2)=2.14000 AND RMT( 1)=2.42000 SUMS TO 4.56000 LT. NN-DIST= 4.58870 ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 4.58870 A.U. 2.42823 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 4.58870 A.U. 2.42823 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 4.58870 A.U. 2.42823 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 4.58870 A.U. 2.42823 ANG ATOM: 3 Na AT -0.2500 0.7500 0.1467 IS 5.63884 A.U. 2.98395 ANG ATOM: 3 Na AT 0.7500 -0.2500 0.1467 IS 5.63884 A.U. 2.98395 ANG ATOM: 3 Na AT 0.7500 0.7500 0.1467 IS 5.63884 A.U. 2.98395 ANG ATOM: 3 Na AT -0.2500 -0.2500 0.1467 IS 5.63884 A.U. 2.98395 ANG ATOM: 3 Na AT 0.2500 0.2500 -0.1467 IS 5.87097 A.U. 3.10678 ANG ATOM: 3 Na AT 0.2500 0.2500 0.8533 IS 7.34033 A.U. 3.88434 ANG ATOM: 2 As AT -0.7500 0.2500 0.2977 IS 7.45930 A.U. 3.94729 ANG ATOM: 2 As AT 0.2500 -0.7500 0.2977 IS 7.45930 A.U. 3.94729 ANG ATOM: 2 As AT 0.2500 1.2500 0.2977 IS 7.45930 A.U. 3.94729 ANG ATOM: 2 As AT 1.2500 0.2500 0.2977 IS 7.45930 A.U. 3.94729 ANG ATOM: 2 As AT -0.2500 0.7500 0.7023 IS 7.51026 A.U. 3.97426 ANG ATOM: 2 As AT -0.2500 -0.2500 0.7023 IS 7.51026 A.U. 3.97426 ANG ATOM: 2 As AT 0.7500 -0.2500 0.7023 IS 7.51026 A.U. 3.97426 ANG ATOM: 2 As AT 0.7500 0.7500 0.7023 IS 7.51026 A.U. 3.97426 ANG ATOM: 1 Fe AT -0.2500 -0.7500 0.5000 IS 8.75770 A.U. 4.63437 ANG ATOM: 1 Fe AT -0.7500 -0.2500 0.5000 IS 8.75770 A.U. 4.63437 ANG ATOM: 1 Fe AT -0.7500 0.7500 0.5000 IS 8.75770 A.U. 4.63437 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 8.75770 A.U. 4.63437 ANG ATOM: 1 Fe AT 0.7500 -0.7500 0.5000 IS 8.75770 A.U. 4.63437 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 8.75770 A.U. 4.63437 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 8.75770 A.U. 4.63437 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 8.75770 A.U. 4.63437 ANG ATOM: 2 EQUIV. 2 As AT 0.75000 0.75000 0.70234 ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 4.58870 A.U. 2.42823 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 4.58870 A.U. 2.42823 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 4.58870 A.U. 2.42823 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 4.58870 A.U. 2.42823 ANG ATOM: 3 Na AT 0.2500 0.2500 0.8533 IS 5.63884 A.U. 2.98395 ANG ATOM: 3 Na AT 1.2500 0.2500 0.8533 IS 5.63884 A.U. 2.98395 ANG ATOM: 3 Na AT 0.2500 1.2500 0.8533 IS 5.63884 A.U. 2.98395 ANG ATOM: 3 Na AT 1.2500 1.2500 0.8533 IS 5.63884 A.U. 2.98395 ANG ATOM: 3 Na AT 0.7500 0.7500 1.1467 IS 5.87097 A.U. 3.10678 ANG ATOM: 3 Na AT 0.7500 0.7500 0.1467 IS 7.34033 A.U. 3.88434 ANG ATOM: 2 As AT -0.2500 0.7500 0.7023 IS 7.45930 A.U. 3.94729 ANG ATOM: 2 As AT 0.7500 -0.2500 0.7023 IS 7.45930 A.U. 3.94729 ANG ATOM: 2 As AT 0.7500 1.7500 0.7023 IS 7.45930 A.U. 3.94729 ANG ATOM: 2 As AT 1.7500 0.7500 0.7023 IS 7.45930 A.U. 3.94729 ANG ATOM: 2 As AT 0.2500 1.2500 0.2977 IS 7.51026 A.U. 3.97426 ANG ATOM: 2 As AT 1.2500 0.2500 0.2977 IS 7.51026 A.U. 3.97426 ANG ATOM: 2 As AT 1.2500 1.2500 0.2977 IS 7.51026 A.U. 3.97426 ANG ATOM: 2 As AT 0.2500 0.2500 0.2977 IS 7.51026 A.U. 3.97426 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 8.75770 A.U. 4.63437 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 8.75770 A.U. 4.63437 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 8.75770 A.U. 4.63437 ANG ATOM: 1 Fe AT 0.2500 1.7500 0.5000 IS 8.75770 A.U. 4.63437 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 8.75770 A.U. 4.63437 ANG ATOM: 1 Fe AT 1.7500 0.2500 0.5000 IS 8.75770 A.U. 4.63437 ANG ATOM: 1 Fe AT 1.7500 1.2500 0.5000 IS 8.75770 A.U. 4.63437 ANG ATOM: 1 Fe AT 1.2500 1.7500 0.5000 IS 8.75770 A.U. 4.63437 ANG ATOM: 3 EQUIV. 1 Na AT 0.25000 0.25000 0.85327 RMT( 3)=2.50000 AND RMT( 2)=2.14000 SUMS TO 4.64000 LT. NN-DIST= 5.63884 ATOM: 2 As AT -0.2500 0.7500 0.7023 IS 5.63884 A.U. 2.98395 ANG ATOM: 2 As AT 0.7500 0.7500 0.7023 IS 5.63884 A.U. 2.98395 ANG ATOM: 2 As AT -0.2500 -0.2500 0.7023 IS 5.63884 A.U. 2.98395 ANG ATOM: 2 As AT 0.7500 -0.2500 0.7023 IS 5.63884 A.U. 2.98395 ANG ATOM: 2 As AT 0.2500 0.2500 1.2977 IS 5.87097 A.U. 3.10678 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 5.97433 A.U. 3.16148 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 5.97433 A.U. 3.16148 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 5.97433 A.U. 3.16148 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 5.97433 A.U. 3.16148 ANG ATOM: 3 Na AT -0.2500 0.7500 1.1467 IS 6.54612 A.U. 3.46405 ANG ATOM: 3 Na AT -0.2500 -0.2500 1.1467 IS 6.54612 A.U. 3.46405 ANG ATOM: 3 Na AT 0.7500 -0.2500 1.1467 IS 6.54612 A.U. 3.46405 ANG ATOM: 3 Na AT 0.7500 0.7500 1.1467 IS 6.54612 A.U. 3.46405 ANG ATOM: 2 As AT 0.2500 0.2500 0.2977 IS 7.34033 A.U. 3.88434 ANG ATOM: 3 Na AT -0.7500 0.2500 0.8533 IS 7.45930 A.U. 3.94729 ANG ATOM: 3 Na AT 0.2500 -0.7500 0.8533 IS 7.45930 A.U. 3.94729 ANG ATOM: 3 Na AT 0.2500 1.2500 0.8533 IS 7.45930 A.U. 3.94729 ANG ATOM: 3 Na AT 1.2500 0.2500 0.8533 IS 7.45930 A.U. 3.94729 ANG ATOM: 1 Fe AT -0.2500 0.2500 1.5000 IS 9.32270 A.U. 4.93336 ANG ATOM: 1 Fe AT 0.2500 -0.2500 1.5000 IS 9.32270 A.U. 4.93336 ANG ATOM: 1 Fe AT 0.7500 0.2500 1.5000 IS 9.32270 A.U. 4.93336 ANG ATOM: 1 Fe AT 0.2500 0.7500 1.5000 IS 9.32270 A.U. 4.93336 ANG ATOM: 2 As AT -0.7500 0.2500 1.2977 IS 9.49260 A.U. 5.02327 ANG ATOM: 2 As AT 0.2500 -0.7500 1.2977 IS 9.49260 A.U. 5.02327 ANG ATOM: 2 As AT 0.2500 1.2500 1.2977 IS 9.49260 A.U. 5.02327 ANG ATOM: 2 As AT 1.2500 0.2500 1.2977 IS 9.49260 A.U. 5.02327 ANG ATOM: 1 Fe AT -0.2500 -0.7500 0.5000 IS 9.55687 A.U. 5.05728 ANG ATOM: 1 Fe AT -0.7500 -0.2500 0.5000 IS 9.55687 A.U. 5.05728 ANG ATOM: 1 Fe AT -0.7500 0.7500 0.5000 IS 9.55687 A.U. 5.05728 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 9.55687 A.U. 5.05728 ANG ATOM: 1 Fe AT 0.7500 -0.7500 0.5000 IS 9.55687 A.U. 5.05728 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 9.55687 A.U. 5.05728 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 9.55687 A.U. 5.05728 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 9.55687 A.U. 5.05728 ANG ATOM: 2 As AT 0.2500 1.2500 0.2977 IS 10.46526 A.U. 5.53797 ANG ATOM: 2 As AT 1.2500 0.2500 0.2977 IS 10.46526 A.U. 5.53797 ANG ATOM: 2 As AT -0.7500 0.2500 0.2977 IS 10.46526 A.U. 5.53797 ANG ATOM: 2 As AT 0.2500 -0.7500 0.2977 IS 10.46526 A.U. 5.53797 ANG ATOM: 3 Na AT -0.7500 -0.7500 0.8533 IS 10.54904 A.U. 5.58231 ANG ATOM: 3 Na AT -0.7500 1.2500 0.8533 IS 10.54904 A.U. 5.58231 ANG ATOM: 3 Na AT 1.2500 -0.7500 0.8533 IS 10.54904 A.U. 5.58231 ANG ATOM: 3 Na AT 1.2500 1.2500 0.8533 IS 10.54904 A.U. 5.58231 ANG ATOM: 3 Na AT -0.2500 -0.2500 0.1467 IS 10.72148 A.U. 5.67356 ANG ATOM: 3 Na AT -0.2500 0.7500 0.1467 IS 10.72148 A.U. 5.67356 ANG ATOM: 3 Na AT 0.7500 -0.2500 0.1467 IS 10.72148 A.U. 5.67356 ANG ATOM: 3 Na AT 0.7500 0.7500 0.1467 IS 10.72148 A.U. 5.67356 ANG ATOM: 3 EQUIV. 2 Na AT 0.75000 0.75000 0.14673 ATOM: 2 As AT 0.2500 0.2500 0.2977 IS 5.63884 A.U. 2.98395 ANG ATOM: 2 As AT 0.2500 1.2500 0.2977 IS 5.63884 A.U. 2.98395 ANG ATOM: 2 As AT 1.2500 0.2500 0.2977 IS 5.63884 A.U. 2.98395 ANG ATOM: 2 As AT 1.2500 1.2500 0.2977 IS 5.63884 A.U. 2.98395 ANG ATOM: 2 As AT 0.7500 0.7500 -0.2977 IS 5.87097 A.U. 3.10678 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 5.97433 A.U. 3.16148 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 5.97433 A.U. 3.16148 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 5.97433 A.U. 3.16148 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 5.97433 A.U. 3.16148 ANG ATOM: 3 Na AT 1.2500 0.2500 -0.1467 IS 6.54612 A.U. 3.46405 ANG ATOM: 3 Na AT 0.2500 1.2500 -0.1467 IS 6.54612 A.U. 3.46405 ANG ATOM: 3 Na AT 1.2500 1.2500 -0.1467 IS 6.54612 A.U. 3.46405 ANG ATOM: 3 Na AT 0.2500 0.2500 -0.1467 IS 6.54612 A.U. 3.46405 ANG ATOM: 2 As AT 0.7500 0.7500 0.7023 IS 7.34033 A.U. 3.88434 ANG ATOM: 3 Na AT -0.2500 0.7500 0.1467 IS 7.45930 A.U. 3.94729 ANG ATOM: 3 Na AT 0.7500 -0.2500 0.1467 IS 7.45930 A.U. 3.94729 ANG ATOM: 3 Na AT 0.7500 1.7500 0.1467 IS 7.45930 A.U. 3.94729 ANG ATOM: 3 Na AT 1.7500 0.7500 0.1467 IS 7.45930 A.U. 3.94729 ANG ATOM: 1 Fe AT 0.7500 1.2500 -0.5000 IS 9.32270 A.U. 4.93336 ANG ATOM: 1 Fe AT 1.2500 0.7500 -0.5000 IS 9.32270 A.U. 4.93336 ANG ATOM: 1 Fe AT 0.7500 0.2500 -0.5000 IS 9.32270 A.U. 4.93336 ANG ATOM: 1 Fe AT 0.2500 0.7500 -0.5000 IS 9.32270 A.U. 4.93336 ANG ATOM: 2 As AT 0.7500 1.7500 -0.2977 IS 9.49260 A.U. 5.02327 ANG ATOM: 2 As AT 1.7500 0.7500 -0.2977 IS 9.49260 A.U. 5.02327 ANG ATOM: 2 As AT -0.2500 0.7500 -0.2977 IS 9.49260 A.U. 5.02327 ANG ATOM: 2 As AT 0.7500 -0.2500 -0.2977 IS 9.49260 A.U. 5.02327 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 9.55687 A.U. 5.05728 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 9.55687 A.U. 5.05728 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 9.55687 A.U. 5.05728 ANG ATOM: 1 Fe AT 0.2500 1.7500 0.5000 IS 9.55687 A.U. 5.05728 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 9.55687 A.U. 5.05728 ANG ATOM: 1 Fe AT 1.7500 0.2500 0.5000 IS 9.55687 A.U. 5.05728 ANG ATOM: 1 Fe AT 1.7500 1.2500 0.5000 IS 9.55687 A.U. 5.05728 ANG ATOM: 1 Fe AT 1.2500 1.7500 0.5000 IS 9.55687 A.U. 5.05728 ANG ATOM: 2 As AT -0.2500 0.7500 0.7023 IS 10.46526 A.U. 5.53797 ANG ATOM: 2 As AT 0.7500 -0.2500 0.7023 IS 10.46526 A.U. 5.53797 ANG ATOM: 2 As AT 0.7500 1.7500 0.7023 IS 10.46526 A.U. 5.53797 ANG ATOM: 2 As AT 1.7500 0.7500 0.7023 IS 10.46526 A.U. 5.53797 ANG ATOM: 3 Na AT -0.2500 -0.2500 0.1467 IS 10.54904 A.U. 5.58231 ANG ATOM: 3 Na AT -0.2500 1.7500 0.1467 IS 10.54904 A.U. 5.58231 ANG ATOM: 3 Na AT 1.7500 -0.2500 0.1467 IS 10.54904 A.U. 5.58231 ANG ATOM: 3 Na AT 1.7500 1.7500 0.1467 IS 10.54904 A.U. 5.58231 ANG ATOM: 3 Na AT 0.2500 0.2500 0.8533 IS 10.72148 A.U. 5.67356 ANG ATOM: 3 Na AT 0.2500 1.2500 0.8533 IS 10.72148 A.U. 5.67356 ANG ATOM: 3 Na AT 1.2500 0.2500 0.8533 IS 10.72148 A.U. 5.67356 ANG ATOM: 3 Na AT 1.2500 1.2500 0.8533 IS 10.72148 A.U. 5.67356 ANG SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.589 4 33.0| 5.275 4 26.0| 5.974 4 11.0| 7.459 4 26.0| 2 | 4.589 4 33.0| 5.275 4 26.0| 5.974 4 11.0| 7.459 4 26.0| 3 | 4.589 4 26.0| 5.639 4 11.0| 5.871 1 11.0| 7.340 1 11.0| 4 | 4.589 4 26.0| 5.639 4 11.0| 5.871 1 11.0| 7.340 1 11.0| 5 | 5.639 4 33.0| 5.871 1 33.0| 5.974 4 26.0| 6.546 4 11.0| 6 | 5.639 4 33.0| 5.871 1 33.0| 5.974 4 26.0| 6.546 4 11.0| 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