Ca122 B 3 RELA 7.317022 7.317022 22.166496 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 0.63350000 2 2 0.00000000 0.00000000 0.36650000 NAMED ATOM: As1 Z changed to IATNR+999 to determine equivalency As1 NPT= 781 R0=0.00010000 RMT= 2.0800 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: Ca1 Z changed to IATNR+999 to determine equivalency Ca1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 20.0 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)=2.08000 SUMS TO 4.47000 LT. NN-DIST= 4.47811 ATOM: 2 As1 AT 0.0000 0.0000 0.3665 IS 4.47811 A.U. 2.36971 ANG ATOM: 2 As1 AT 1.0000 0.0000 0.3665 IS 4.47811 A.U. 2.36971 ANG ATOM: 2 As1 AT 0.5000 -0.5000 0.1335 IS 4.47811 A.U. 2.36971 ANG ATOM: 2 As1 AT 0.5000 0.5000 0.1335 IS 4.47811 A.U. 2.36971 ANG ATOM: 1 Fe1 AT 0.0000 -0.5000 0.2500 IS 5.17392 A.U. 2.73792 ANG ATOM: 1 Fe1 AT 1.0000 -0.5000 0.2500 IS 5.17392 A.U. 2.73792 ANG ATOM: 1 Fe1 AT 0.0000 0.5000 0.2500 IS 5.17392 A.U. 2.73792 ANG ATOM: 1 Fe1 AT 1.0000 0.5000 0.2500 IS 5.17392 A.U. 2.73792 ANG ATOM: 3 Ca1 AT 0.0000 0.0000 0.0000 IS 6.64035 A.U. 3.51392 ANG ATOM: 3 Ca1 AT 0.5000 -0.5000 0.5000 IS 6.64035 A.U. 3.51392 ANG ATOM: 3 Ca1 AT 1.0000 0.0000 0.0000 IS 6.64035 A.U. 3.51392 ANG ATOM: 3 Ca1 AT 0.5000 0.5000 0.5000 IS 6.64035 A.U. 3.51392 ANG ATOM: 1 Fe1 AT 0.5000 -1.0000 0.2500 IS 7.31702 A.U. 3.87200 ANG ATOM: 1 Fe1 AT -0.5000 0.0000 0.2500 IS 7.31702 A.U. 3.87200 ANG ATOM: 1 Fe1 AT 1.5000 0.0000 0.2500 IS 7.31702 A.U. 3.87200 ANG ATOM: 1 Fe1 AT 0.5000 1.0000 0.2500 IS 7.31702 A.U. 3.87200 ANG ATOM: 2 As1 AT -0.5000 -0.5000 0.1335 IS 8.57859 A.U. 4.53960 ANG ATOM: 2 As1 AT 0.0000 -1.0000 0.3665 IS 8.57859 A.U. 4.53960 ANG ATOM: 2 As1 AT 1.0000 -1.0000 0.3665 IS 8.57859 A.U. 4.53960 ANG ATOM: 2 As1 AT 1.5000 -0.5000 0.1335 IS 8.57859 A.U. 4.53960 ANG ATOM: 2 As1 AT -0.5000 0.5000 0.1335 IS 8.57859 A.U. 4.53960 ANG ATOM: 2 As1 AT 1.5000 0.5000 0.1335 IS 8.57859 A.U. 4.53960 ANG ATOM: 2 As1 AT 0.0000 1.0000 0.3665 IS 8.57859 A.U. 4.53960 ANG ATOM: 2 As1 AT 1.0000 1.0000 0.3665 IS 8.57859 A.U. 4.53960 ANG ATOM: 1 EQUIV. 2 Fe1 AT 0.00000 0.50000 0.25000 ATOM: 2 As1 AT 0.0000 0.0000 0.3665 IS 4.47811 A.U. 2.36971 ANG ATOM: 2 As1 AT 0.0000 1.0000 0.3665 IS 4.47811 A.U. 2.36971 ANG ATOM: 2 As1 AT -0.5000 0.5000 0.1335 IS 4.47811 A.U. 2.36971 ANG ATOM: 2 As1 AT 0.5000 0.5000 0.1335 IS 4.47811 A.U. 2.36971 ANG ATOM: 1 Fe1 AT -0.5000 0.0000 0.2500 IS 5.17392 A.U. 2.73792 ANG ATOM: 1 Fe1 AT 0.5000 0.0000 0.2500 IS 5.17392 A.U. 2.73792 ANG ATOM: 1 Fe1 AT -0.5000 1.0000 0.2500 IS 5.17392 A.U. 2.73792 ANG ATOM: 1 Fe1 AT 0.5000 1.0000 0.2500 IS 5.17392 A.U. 2.73792 ANG ATOM: 3 Ca1 AT 0.0000 0.0000 0.0000 IS 6.64035 A.U. 3.51392 ANG ATOM: 3 Ca1 AT -0.5000 0.5000 0.5000 IS 6.64035 A.U. 3.51392 ANG ATOM: 3 Ca1 AT 0.0000 1.0000 0.0000 IS 6.64035 A.U. 3.51392 ANG ATOM: 3 Ca1 AT 0.5000 0.5000 0.5000 IS 6.64035 A.U. 3.51392 ANG ATOM: 1 Fe1 AT 0.0000 -0.5000 0.2500 IS 7.31702 A.U. 3.87200 ANG ATOM: 1 Fe1 AT -1.0000 0.5000 0.2500 IS 7.31702 A.U. 3.87200 ANG ATOM: 1 Fe1 AT 1.0000 0.5000 0.2500 IS 7.31702 A.U. 3.87200 ANG ATOM: 1 Fe1 AT 0.0000 1.5000 0.2500 IS 7.31702 A.U. 3.87200 ANG ATOM: 2 As1 AT -0.5000 -0.5000 0.1335 IS 8.57859 A.U. 4.53960 ANG ATOM: 2 As1 AT 0.5000 -0.5000 0.1335 IS 8.57859 A.U. 4.53960 ANG ATOM: 2 As1 AT -1.0000 0.0000 0.3665 IS 8.57859 A.U. 4.53960 ANG ATOM: 2 As1 AT 1.0000 0.0000 0.3665 IS 8.57859 A.U. 4.53960 ANG ATOM: 2 As1 AT -1.0000 1.0000 0.3665 IS 8.57859 A.U. 4.53960 ANG ATOM: 2 As1 AT -0.5000 1.5000 0.1335 IS 8.57859 A.U. 4.53960 ANG ATOM: 2 As1 AT 0.5000 1.5000 0.1335 IS 8.57859 A.U. 4.53960 ANG ATOM: 2 As1 AT 1.0000 1.0000 0.3665 IS 8.57859 A.U. 4.53960 ANG ATOM: 2 EQUIV. 1 As1 AT 0.00000 0.00000 0.63350 RMT( 2)=2.08000 AND RMT( 1)=2.39000 SUMS TO 4.47000 LT. NN-DIST= 4.47811 ATOM: 1 Fe1 AT 0.0000 -0.5000 0.7500 IS 4.47811 A.U. 2.36971 ANG ATOM: 1 Fe1 AT -0.5000 0.0000 0.7500 IS 4.47811 A.U. 2.36971 ANG ATOM: 1 Fe1 AT 0.5000 0.0000 0.7500 IS 4.47811 A.U. 2.36971 ANG ATOM: 1 Fe1 AT 0.0000 0.5000 0.7500 IS 4.47811 A.U. 2.36971 ANG ATOM: 2 As1 AT 0.0000 0.0000 0.3665 IS 5.91845 A.U. 3.13191 ANG ATOM: 3 Ca1 AT -0.5000 -0.5000 0.5000 IS 5.96041 A.U. 3.15411 ANG ATOM: 3 Ca1 AT 0.5000 -0.5000 0.5000 IS 5.96041 A.U. 3.15411 ANG ATOM: 3 Ca1 AT -0.5000 0.5000 0.5000 IS 5.96041 A.U. 3.15411 ANG ATOM: 3 Ca1 AT 0.5000 0.5000 0.5000 IS 5.96041 A.U. 3.15411 ANG ATOM: 2 As1 AT -0.5000 -0.5000 0.8665 IS 7.31057 A.U. 3.86859 ANG ATOM: 2 As1 AT 0.5000 -0.5000 0.8665 IS 7.31057 A.U. 3.86859 ANG ATOM: 2 As1 AT -0.5000 0.5000 0.8665 IS 7.31057 A.U. 3.86859 ANG ATOM: 2 As1 AT 0.5000 0.5000 0.8665 IS 7.31057 A.U. 3.86859 ANG ATOM: 2 As1 AT 0.0000 -1.0000 0.6335 IS 7.31702 A.U. 3.87200 ANG ATOM: 2 As1 AT -1.0000 0.0000 0.6335 IS 7.31702 A.U. 3.87200 ANG ATOM: 2 As1 AT 1.0000 0.0000 0.6335 IS 7.31702 A.U. 3.87200 ANG ATOM: 2 As1 AT 0.0000 1.0000 0.6335 IS 7.31702 A.U. 3.87200 ANG ATOM: 3 Ca1 AT 0.0000 0.0000 1.0000 IS 8.12402 A.U. 4.29905 ANG ATOM: 1 Fe1 AT -0.5000 -1.0000 0.7500 IS 8.57859 A.U. 4.53960 ANG ATOM: 1 Fe1 AT 0.5000 -1.0000 0.7500 IS 8.57859 A.U. 4.53960 ANG ATOM: 1 Fe1 AT -1.0000 -0.5000 0.7500 IS 8.57859 A.U. 4.53960 ANG ATOM: 1 Fe1 AT 1.0000 -0.5000 0.7500 IS 8.57859 A.U. 4.53960 ANG ATOM: 1 Fe1 AT -1.0000 0.5000 0.7500 IS 8.57859 A.U. 4.53960 ANG ATOM: 1 Fe1 AT -0.5000 1.0000 0.7500 IS 8.57859 A.U. 4.53960 ANG ATOM: 1 Fe1 AT 1.0000 0.5000 0.7500 IS 8.57859 A.U. 4.53960 ANG ATOM: 1 Fe1 AT 0.5000 1.0000 0.7500 IS 8.57859 A.U. 4.53960 ANG ATOM: 2 EQUIV. 2 As1 AT 0.00000 0.00000 0.36650 ATOM: 1 Fe1 AT 0.0000 -0.5000 0.2500 IS 4.47811 A.U. 2.36971 ANG ATOM: 1 Fe1 AT -0.5000 0.0000 0.2500 IS 4.47811 A.U. 2.36971 ANG ATOM: 1 Fe1 AT 0.5000 0.0000 0.2500 IS 4.47811 A.U. 2.36971 ANG ATOM: 1 Fe1 AT 0.0000 0.5000 0.2500 IS 4.47811 A.U. 2.36971 ANG ATOM: 2 As1 AT 0.0000 0.0000 0.6335 IS 5.91845 A.U. 3.13191 ANG ATOM: 3 Ca1 AT -0.5000 -0.5000 0.5000 IS 5.96041 A.U. 3.15411 ANG ATOM: 3 Ca1 AT 0.5000 -0.5000 0.5000 IS 5.96041 A.U. 3.15411 ANG ATOM: 3 Ca1 AT -0.5000 0.5000 0.5000 IS 5.96041 A.U. 3.15411 ANG ATOM: 3 Ca1 AT 0.5000 0.5000 0.5000 IS 5.96041 A.U. 3.15411 ANG ATOM: 2 As1 AT -0.5000 -0.5000 0.1335 IS 7.31057 A.U. 3.86859 ANG ATOM: 2 As1 AT 0.5000 -0.5000 0.1335 IS 7.31057 A.U. 3.86859 ANG ATOM: 2 As1 AT -0.5000 0.5000 0.1335 IS 7.31057 A.U. 3.86859 ANG ATOM: 2 As1 AT 0.5000 0.5000 0.1335 IS 7.31057 A.U. 3.86859 ANG ATOM: 2 As1 AT 0.0000 -1.0000 0.3665 IS 7.31702 A.U. 3.87200 ANG ATOM: 2 As1 AT -1.0000 0.0000 0.3665 IS 7.31702 A.U. 3.87200 ANG ATOM: 2 As1 AT 1.0000 0.0000 0.3665 IS 7.31702 A.U. 3.87200 ANG ATOM: 2 As1 AT 0.0000 1.0000 0.3665 IS 7.31702 A.U. 3.87200 ANG ATOM: 3 Ca1 AT 0.0000 0.0000 0.0000 IS 8.12402 A.U. 4.29905 ANG ATOM: 1 Fe1 AT -0.5000 -1.0000 0.2500 IS 8.57859 A.U. 4.53960 ANG ATOM: 1 Fe1 AT -1.0000 -0.5000 0.2500 IS 8.57859 A.U. 4.53960 ANG ATOM: 1 Fe1 AT 0.5000 -1.0000 0.2500 IS 8.57859 A.U. 4.53960 ANG ATOM: 1 Fe1 AT 1.0000 -0.5000 0.2500 IS 8.57859 A.U. 4.53960 ANG ATOM: 1 Fe1 AT -1.0000 0.5000 0.2500 IS 8.57859 A.U. 4.53960 ANG ATOM: 1 Fe1 AT 1.0000 0.5000 0.2500 IS 8.57859 A.U. 4.53960 ANG ATOM: 1 Fe1 AT -0.5000 1.0000 0.2500 IS 8.57859 A.U. 4.53960 ANG ATOM: 1 Fe1 AT 0.5000 1.0000 0.2500 IS 8.57859 A.U. 4.53960 ANG ATOM: 3 EQUIV. 1 Ca1 AT 0.00000 0.00000 0.00000 RMT( 3)=2.50000 AND RMT( 2)=2.08000 SUMS TO 4.58000 LT. NN-DIST= 5.96041 ATOM: 2 As1 AT -0.5000 -0.5000 0.1335 IS 5.96041 A.U. 3.15411 ANG ATOM: 2 As1 AT 0.5000 -0.5000 0.1335 IS 5.96041 A.U. 3.15411 ANG ATOM: 2 As1 AT -0.5000 0.5000 0.1335 IS 5.96041 A.U. 3.15411 ANG ATOM: 2 As1 AT 0.5000 0.5000 0.1335 IS 5.96041 A.U. 3.15411 ANG ATOM: 2 As1 AT -0.5000 -0.5000 -0.1335 IS 5.96041 A.U. 3.15411 ANG ATOM: 2 As1 AT 0.5000 -0.5000 -0.1335 IS 5.96041 A.U. 3.15411 ANG ATOM: 2 As1 AT -0.5000 0.5000 -0.1335 IS 5.96041 A.U. 3.15411 ANG ATOM: 2 As1 AT 0.5000 0.5000 -0.1335 IS 5.96041 A.U. 3.15411 ANG ATOM: 1 Fe1 AT 0.0000 -0.5000 -0.2500 IS 6.64035 A.U. 3.51392 ANG ATOM: 1 Fe1 AT -0.5000 0.0000 -0.2500 IS 6.64035 A.U. 3.51392 ANG ATOM: 1 Fe1 AT 0.0000 -0.5000 0.2500 IS 6.64035 A.U. 3.51392 ANG ATOM: 1 Fe1 AT 0.5000 0.0000 -0.2500 IS 6.64035 A.U. 3.51392 ANG ATOM: 1 Fe1 AT -0.5000 0.0000 0.2500 IS 6.64035 A.U. 3.51392 ANG ATOM: 1 Fe1 AT 0.0000 0.5000 -0.2500 IS 6.64035 A.U. 3.51392 ANG ATOM: 1 Fe1 AT 0.5000 0.0000 0.2500 IS 6.64035 A.U. 3.51392 ANG ATOM: 1 Fe1 AT 0.0000 0.5000 0.2500 IS 6.64035 A.U. 3.51392 ANG ATOM: 3 Ca1 AT 0.0000 -1.0000 0.0000 IS 7.31702 A.U. 3.87200 ANG ATOM: 3 Ca1 AT -1.0000 0.0000 0.0000 IS 7.31702 A.U. 3.87200 ANG ATOM: 3 Ca1 AT 1.0000 0.0000 0.0000 IS 7.31702 A.U. 3.87200 ANG ATOM: 3 Ca1 AT 0.0000 1.0000 0.0000 IS 7.31702 A.U. 3.87200 ANG ATOM: 2 As1 AT 0.0000 0.0000 0.3665 IS 8.12402 A.U. 4.29905 ANG ATOM: 2 As1 AT 0.0000 0.0000 -0.3665 IS 8.12402 A.U. 4.29905 ANG ATOM: 1 Fe1 AT -0.5000 -1.0000 -0.2500 IS 9.88095 A.U. 5.22877 ANG ATOM: 1 Fe1 AT 0.5000 -1.0000 -0.2500 IS 9.88095 A.U. 5.22877 ANG ATOM: 1 Fe1 AT -1.0000 -0.5000 -0.2500 IS 9.88095 A.U. 5.22877 ANG ATOM: 1 Fe1 AT -0.5000 -1.0000 0.2500 IS 9.88095 A.U. 5.22877 ANG ATOM: 1 Fe1 AT -1.0000 -0.5000 0.2500 IS 9.88095 A.U. 5.22877 ANG ATOM: 1 Fe1 AT 0.5000 -1.0000 0.2500 IS 9.88095 A.U. 5.22877 ANG ATOM: 1 Fe1 AT 1.0000 -0.5000 -0.2500 IS 9.88095 A.U. 5.22877 ANG ATOM: 1 Fe1 AT 1.0000 -0.5000 0.2500 IS 9.88095 A.U. 5.22877 ANG ATOM: 1 Fe1 AT -1.0000 0.5000 -0.2500 IS 9.88095 A.U. 5.22877 ANG ATOM: 1 Fe1 AT -1.0000 0.5000 0.2500 IS 9.88095 A.U. 5.22877 ANG ATOM: 1 Fe1 AT -0.5000 1.0000 -0.2500 IS 9.88095 A.U. 5.22877 ANG ATOM: 1 Fe1 AT 1.0000 0.5000 -0.2500 IS 9.88095 A.U. 5.22877 ANG ATOM: 1 Fe1 AT 0.5000 1.0000 -0.2500 IS 9.88095 A.U. 5.22877 ANG ATOM: 1 Fe1 AT 1.0000 0.5000 0.2500 IS 9.88095 A.U. 5.22877 ANG ATOM: 1 Fe1 AT -0.5000 1.0000 0.2500 IS 9.88095 A.U. 5.22877 ANG ATOM: 1 Fe1 AT 0.5000 1.0000 0.2500 IS 9.88095 A.U. 5.22877 ANG ATOM: 3 Ca1 AT -1.0000 -1.0000 0.0000 IS 10.34783 A.U. 5.47583 ANG ATOM: 3 Ca1 AT 1.0000 -1.0000 0.0000 IS 10.34783 A.U. 5.47583 ANG ATOM: 3 Ca1 AT -1.0000 1.0000 0.0000 IS 10.34783 A.U. 5.47583 ANG ATOM: 3 Ca1 AT 1.0000 1.0000 0.0000 IS 10.34783 A.U. 5.47583 ANG ATOM: 2 As1 AT 0.0000 -1.0000 0.3665 IS 10.93337 A.U. 5.78569 ANG ATOM: 2 As1 AT -1.0000 0.0000 0.3665 IS 10.93337 A.U. 5.78569 ANG ATOM: 2 As1 AT 1.0000 0.0000 0.3665 IS 10.93337 A.U. 5.78569 ANG ATOM: 2 As1 AT 0.0000 1.0000 0.3665 IS 10.93337 A.U. 5.78569 ANG ATOM: 2 As1 AT 0.0000 -1.0000 -0.3665 IS 10.93337 A.U. 5.78569 ANG ATOM: 2 As1 AT -1.0000 0.0000 -0.3665 IS 10.93337 A.U. 5.78569 ANG ATOM: 2 As1 AT 1.0000 0.0000 -0.3665 IS 10.93337 A.U. 5.78569 ANG ATOM: 2 As1 AT 0.0000 1.0000 -0.3665 IS 10.93337 A.U. 5.78569 ANG SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.478 41001.0| 5.174 41000.0| 6.640 41002.0| 7.317 41000.0| 2 | 4.478 41001.0| 5.174 41000.0| 6.640 41002.0| 7.317 41000.0| 3 | 4.478 41000.0| 5.918 11001.0| 5.960 41002.0| 7.311 41001.0| 4 | 4.478 41000.0| 5.918 11001.0| 5.960 41002.0| 7.311 41001.0| 5 | 5.960 81001.0| 6.640 81000.0| 7.317 41002.0| 8.124 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