FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 P 2 RELA 11.022395 12.354274 6.042021 90.000000 90.000000 90.000000 -1 0.00000000 0.00000000 0.00000000 2 -1 0.50000000 0.50000000 0.50000000 Fe NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 26.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -2 0.18820000 0.35520000 0.00000000 4 -2 0.81180000 0.64480000 0.00000000 -2 0.68820000 0.14480000 0.50000000 -2 0.31180000 0.85520000 0.50000000 Sb NPT= 781 R0=0.00001000 RMT= 2.2700 Z: 51.0 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 0.00000 0.00000 0.00000 RMT( 1)=2.50000 AND RMT( 2)=2.27000 SUMS TO 4.77000 LT. NN-DIST= 4.85385 ATOM: 2 Sb AT -0.1882 -0.3552 0.0000 IS 4.85385 A.U. 2.56854 ANG ATOM: 2 Sb AT 0.1882 0.3552 0.0000 IS 4.85385 A.U. 2.56854 ANG ATOM: 2 Sb AT -0.3118 0.1448 0.5000 IS 4.91306 A.U. 2.59988 ANG ATOM: 2 Sb AT -0.3118 0.1448 -0.5000 IS 4.91306 A.U. 2.59988 ANG ATOM: 2 Sb AT 0.3118 -0.1448 -0.5000 IS 4.91306 A.U. 2.59988 ANG ATOM: 2 Sb AT 0.3118 -0.1448 0.5000 IS 4.91306 A.U. 2.59988 ANG ATOM: 1 Fe AT 0.0000 0.0000 -1.0000 IS 6.04202 A.U. 3.19730 ANG ATOM: 1 Fe AT 0.0000 0.0000 1.0000 IS 6.04202 A.U. 3.19730 ANG ATOM: 2 Sb AT -0.1882 -0.3552 1.0000 IS 7.75022 A.U. 4.10124 ANG ATOM: 2 Sb AT 0.1882 0.3552 -1.0000 IS 7.75022 A.U. 4.10124 ANG ATOM: 2 Sb AT 0.1882 0.3552 1.0000 IS 7.75022 A.U. 4.10124 ANG ATOM: 2 Sb AT -0.1882 -0.3552 -1.0000 IS 7.75022 A.U. 4.10124 ANG ATOM: 2 Sb AT -0.1882 0.6448 0.0000 IS 8.23170 A.U. 4.35603 ANG ATOM: 2 Sb AT 0.1882 -0.6448 0.0000 IS 8.23170 A.U. 4.35603 ANG ATOM: 2 Sb AT -0.6882 -0.1448 0.5000 IS 8.35872 A.U. 4.42324 ANG ATOM: 2 Sb AT -0.6882 -0.1448 -0.5000 IS 8.35872 A.U. 4.42324 ANG ATOM: 2 Sb AT 0.6882 0.1448 -0.5000 IS 8.35872 A.U. 4.42324 ANG ATOM: 2 Sb AT 0.6882 0.1448 0.5000 IS 8.35872 A.U. 4.42324 ANG ATOM: 1 Fe AT -0.5000 -0.5000 0.5000 IS 8.81231 A.U. 4.66327 ANG ATOM: 1 Fe AT -0.5000 0.5000 -0.5000 IS 8.81231 A.U. 4.66327 ANG ATOM: 1 Fe AT -0.5000 0.5000 0.5000 IS 8.81231 A.U. 4.66327 ANG ATOM: 1 Fe AT 0.5000 -0.5000 0.5000 IS 8.81231 A.U. 4.66327 ANG ATOM: 1 Fe AT -0.5000 -0.5000 -0.5000 IS 8.81231 A.U. 4.66327 ANG ATOM: 1 Fe AT 0.5000 -0.5000 -0.5000 IS 8.81231 A.U. 4.66327 ANG ATOM: 1 Fe AT 0.5000 0.5000 -0.5000 IS 8.81231 A.U. 4.66327 ANG ATOM: 1 Fe AT 0.5000 0.5000 0.5000 IS 8.81231 A.U. 4.66327 ANG ATOM: 1 EQUIV. 2 Fe AT 0.50000 0.50000 0.50000 ATOM: 2 Sb AT 0.6882 0.1448 0.5000 IS 4.85385 A.U. 2.56854 ANG ATOM: 2 Sb AT 0.3118 0.8552 0.5000 IS 4.85385 A.U. 2.56854 ANG ATOM: 2 Sb AT 0.1882 0.3552 0.0000 IS 4.91306 A.U. 2.59988 ANG ATOM: 2 Sb AT 0.8118 0.6448 0.0000 IS 4.91306 A.U. 2.59988 ANG ATOM: 2 Sb AT 0.1882 0.3552 1.0000 IS 4.91306 A.U. 2.59988 ANG ATOM: 2 Sb AT 0.8118 0.6448 1.0000 IS 4.91306 A.U. 2.59988 ANG ATOM: 1 Fe AT 0.5000 0.5000 -0.5000 IS 6.04202 A.U. 3.19730 ANG ATOM: 1 Fe AT 0.5000 0.5000 1.5000 IS 6.04202 A.U. 3.19730 ANG ATOM: 2 Sb AT 0.6882 0.1448 -0.5000 IS 7.75022 A.U. 4.10124 ANG ATOM: 2 Sb AT 0.3118 0.8552 -0.5000 IS 7.75022 A.U. 4.10124 ANG ATOM: 2 Sb AT 0.6882 0.1448 1.5000 IS 7.75022 A.U. 4.10124 ANG ATOM: 2 Sb AT 0.3118 0.8552 1.5000 IS 7.75022 A.U. 4.10124 ANG ATOM: 2 Sb AT 0.3118 -0.1448 0.5000 IS 8.23170 A.U. 4.35603 ANG ATOM: 2 Sb AT 0.6882 1.1448 0.5000 IS 8.23170 A.U. 4.35603 ANG ATOM: 2 Sb AT 1.1882 0.3552 0.0000 IS 8.35872 A.U. 4.42324 ANG ATOM: 2 Sb AT 1.1882 0.3552 1.0000 IS 8.35872 A.U. 4.42324 ANG ATOM: 2 Sb AT -0.1882 0.6448 0.0000 IS 8.35872 A.U. 4.42324 ANG ATOM: 2 Sb AT -0.1882 0.6448 1.0000 IS 8.35872 A.U. 4.42324 ANG ATOM: 1 Fe AT 0.0000 1.0000 0.0000 IS 8.81231 A.U. 4.66327 ANG ATOM: 1 Fe AT 1.0000 0.0000 0.0000 IS 8.81231 A.U. 4.66327 ANG ATOM: 1 Fe AT 1.0000 0.0000 1.0000 IS 8.81231 A.U. 4.66327 ANG ATOM: 1 Fe AT 1.0000 1.0000 0.0000 IS 8.81231 A.U. 4.66327 ANG ATOM: 1 Fe AT 0.0000 0.0000 0.0000 IS 8.81231 A.U. 4.66327 ANG ATOM: 1 Fe AT 0.0000 0.0000 1.0000 IS 8.81231 A.U. 4.66327 ANG ATOM: 1 Fe AT 0.0000 1.0000 1.0000 IS 8.81231 A.U. 4.66327 ANG ATOM: 1 Fe AT 1.0000 1.0000 1.0000 IS 8.81231 A.U. 4.66327 ANG ATOM: 2 EQUIV. 1 Sb AT 0.18820 0.35520 0.00000 RMT( 2)=2.27000 AND RMT( 1)=2.50000 SUMS TO 4.77000 LT. NN-DIST= 4.85385 ATOM: 1 Fe AT 0.0000 0.0000 0.0000 IS 4.85385 A.U. 2.56854 ANG ATOM: 1 Fe AT 0.5000 0.5000 -0.5000 IS 4.91306 A.U. 2.59988 ANG ATOM: 1 Fe AT 0.5000 0.5000 0.5000 IS 4.91306 A.U. 2.59988 ANG ATOM: 2 Sb AT -0.1882 0.6448 0.0000 IS 5.47845 A.U. 2.89907 ANG ATOM: 2 Sb AT 0.1882 0.3552 -1.0000 IS 6.04202 A.U. 3.19730 ANG ATOM: 2 Sb AT 0.1882 0.3552 1.0000 IS 6.04202 A.U. 3.19730 ANG ATOM: 2 Sb AT -0.3118 0.1448 -0.5000 IS 6.80120 A.U. 3.59904 ANG ATOM: 2 Sb AT -0.3118 0.1448 0.5000 IS 6.80120 A.U. 3.59904 ANG ATOM: 2 Sb AT 0.6882 0.1448 -0.5000 IS 6.80120 A.U. 3.59904 ANG ATOM: 2 Sb AT 0.6882 0.1448 0.5000 IS 6.80120 A.U. 3.59904 ANG ATOM: 2 Sb AT 0.3118 -0.1448 -0.5000 IS 7.00996 A.U. 3.70951 ANG ATOM: 2 Sb AT 0.3118 -0.1448 0.5000 IS 7.00996 A.U. 3.70951 ANG ATOM: 2 Sb AT 0.3118 0.8552 -0.5000 IS 7.00996 A.U. 3.70951 ANG ATOM: 2 Sb AT 0.3118 0.8552 0.5000 IS 7.00996 A.U. 3.70951 ANG ATOM: 2 Sb AT 0.8118 0.6448 0.0000 IS 7.74897 A.U. 4.10058 ANG ATOM: 1 Fe AT 0.0000 0.0000 -1.0000 IS 7.75022 A.U. 4.10124 ANG ATOM: 1 Fe AT 0.0000 0.0000 1.0000 IS 7.75022 A.U. 4.10124 ANG ATOM: 2 Sb AT -0.1882 0.6448 -1.0000 IS 8.15595 A.U. 4.31594 ANG ATOM: 2 Sb AT -0.1882 0.6448 1.0000 IS 8.15595 A.U. 4.31594 ANG ATOM: 1 Fe AT 0.0000 1.0000 0.0000 IS 8.23170 A.U. 4.35603 ANG ATOM: 1 Fe AT -0.5000 0.5000 -0.5000 IS 8.35872 A.U. 4.42324 ANG ATOM: 1 Fe AT -0.5000 0.5000 0.5000 IS 8.35872 A.U. 4.42324 ANG ATOM: 2 Sb AT -0.1882 -0.3552 0.0000 IS 9.70769 A.U. 5.13709 ANG ATOM: 2 EQUIV. 2 Sb AT 0.81180 0.64480 0.00000 ATOM: 1 Fe AT 1.0000 1.0000 0.0000 IS 4.85385 A.U. 2.56854 ANG ATOM: 1 Fe AT 0.5000 0.5000 -0.5000 IS 4.91306 A.U. 2.59988 ANG ATOM: 1 Fe AT 0.5000 0.5000 0.5000 IS 4.91306 A.U. 2.59988 ANG ATOM: 2 Sb AT 1.1882 0.3552 0.0000 IS 5.47845 A.U. 2.89907 ANG ATOM: 2 Sb AT 0.8118 0.6448 -1.0000 IS 6.04202 A.U. 3.19730 ANG ATOM: 2 Sb AT 0.8118 0.6448 1.0000 IS 6.04202 A.U. 3.19730 ANG ATOM: 2 Sb AT 0.3118 0.8552 -0.5000 IS 6.80120 A.U. 3.59904 ANG ATOM: 2 Sb AT 0.3118 0.8552 0.5000 IS 6.80120 A.U. 3.59904 ANG ATOM: 2 Sb AT 1.3118 0.8552 -0.5000 IS 6.80120 A.U. 3.59904 ANG ATOM: 2 Sb AT 1.3118 0.8552 0.5000 IS 6.80120 A.U. 3.59904 ANG ATOM: 2 Sb AT 0.6882 0.1448 -0.5000 IS 7.00996 A.U. 3.70951 ANG ATOM: 2 Sb AT 0.6882 0.1448 0.5000 IS 7.00996 A.U. 3.70951 ANG ATOM: 2 Sb AT 0.6882 1.1448 -0.5000 IS 7.00996 A.U. 3.70951 ANG ATOM: 2 Sb AT 0.6882 1.1448 0.5000 IS 7.00996 A.U. 3.70951 ANG ATOM: 2 Sb AT 0.1882 0.3552 0.0000 IS 7.74897 A.U. 4.10058 ANG ATOM: 1 Fe AT 1.0000 1.0000 -1.0000 IS 7.75022 A.U. 4.10124 ANG ATOM: 1 Fe AT 1.0000 1.0000 1.0000 IS 7.75022 A.U. 4.10124 ANG ATOM: 2 Sb AT 1.1882 0.3552 -1.0000 IS 8.15595 A.U. 4.31594 ANG ATOM: 2 Sb AT 1.1882 0.3552 1.0000 IS 8.15595 A.U. 4.31594 ANG ATOM: 1 Fe AT 1.0000 0.0000 0.0000 IS 8.23170 A.U. 4.35603 ANG ATOM: 1 Fe AT 1.5000 0.5000 -0.5000 IS 8.35872 A.U. 4.42324 ANG ATOM: 1 Fe AT 1.5000 0.5000 0.5000 IS 8.35872 A.U. 4.42324 ANG ATOM: 2 EQUIV. 3 Sb AT 0.68820 0.14480 0.50000 ATOM: 1 Fe AT 0.5000 0.5000 0.5000 IS 4.85385 A.U. 2.56854 ANG ATOM: 1 Fe AT 1.0000 0.0000 0.0000 IS 4.91306 A.U. 2.59988 ANG ATOM: 1 Fe AT 1.0000 0.0000 1.0000 IS 4.91306 A.U. 2.59988 ANG ATOM: 2 Sb AT 0.3118 -0.1448 0.5000 IS 5.47845 A.U. 2.89907 ANG ATOM: 2 Sb AT 0.6882 0.1448 -0.5000 IS 6.04202 A.U. 3.19730 ANG ATOM: 2 Sb AT 0.6882 0.1448 1.5000 IS 6.04202 A.U. 3.19730 ANG ATOM: 2 Sb AT 1.1882 0.3552 0.0000 IS 6.80120 A.U. 3.59904 ANG ATOM: 2 Sb AT 1.1882 0.3552 1.0000 IS 6.80120 A.U. 3.59904 ANG ATOM: 2 Sb AT 0.1882 0.3552 0.0000 IS 6.80120 A.U. 3.59904 ANG ATOM: 2 Sb AT 0.1882 0.3552 1.0000 IS 6.80120 A.U. 3.59904 ANG ATOM: 2 Sb AT 0.8118 -0.3552 0.0000 IS 7.00996 A.U. 3.70951 ANG ATOM: 2 Sb AT 0.8118 -0.3552 1.0000 IS 7.00996 A.U. 3.70951 ANG ATOM: 2 Sb AT 0.8118 0.6448 0.0000 IS 7.00996 A.U. 3.70951 ANG ATOM: 2 Sb AT 0.8118 0.6448 1.0000 IS 7.00996 A.U. 3.70951 ANG ATOM: 2 Sb AT 1.3118 -0.1448 0.5000 IS 7.74897 A.U. 4.10058 ANG ATOM: 1 Fe AT 0.5000 0.5000 -0.5000 IS 7.75022 A.U. 4.10124 ANG ATOM: 1 Fe AT 0.5000 0.5000 1.5000 IS 7.75022 A.U. 4.10124 ANG ATOM: 2 Sb AT 0.3118 -0.1448 -0.5000 IS 8.15595 A.U. 4.31594 ANG ATOM: 2 Sb AT 0.3118 -0.1448 1.5000 IS 8.15595 A.U. 4.31594 ANG ATOM: 1 Fe AT 0.5000 -0.5000 0.5000 IS 8.23170 A.U. 4.35603 ANG ATOM: 1 Fe AT 0.0000 0.0000 0.0000 IS 8.35872 A.U. 4.42324 ANG ATOM: 1 Fe AT 0.0000 0.0000 1.0000 IS 8.35872 A.U. 4.42324 ANG ATOM: 2 EQUIV. 4 Sb AT 0.31180 0.85520 0.50000 ATOM: 1 Fe AT 0.5000 0.5000 0.5000 IS 4.85385 A.U. 2.56854 ANG ATOM: 1 Fe AT 0.0000 1.0000 0.0000 IS 4.91306 A.U. 2.59988 ANG ATOM: 1 Fe AT 0.0000 1.0000 1.0000 IS 4.91306 A.U. 2.59988 ANG ATOM: 2 Sb AT 0.6882 1.1448 0.5000 IS 5.47845 A.U. 2.89907 ANG ATOM: 2 Sb AT 0.3118 0.8552 -0.5000 IS 6.04202 A.U. 3.19730 ANG ATOM: 2 Sb AT 0.3118 0.8552 1.5000 IS 6.04202 A.U. 3.19730 ANG ATOM: 2 Sb AT 0.8118 0.6448 0.0000 IS 6.80120 A.U. 3.59904 ANG ATOM: 2 Sb AT 0.8118 0.6448 1.0000 IS 6.80120 A.U. 3.59904 ANG ATOM: 2 Sb AT -0.1882 0.6448 1.0000 IS 6.80120 A.U. 3.59904 ANG ATOM: 2 Sb AT -0.1882 0.6448 0.0000 IS 6.80120 A.U. 3.59904 ANG ATOM: 2 Sb AT 0.1882 0.3552 0.0000 IS 7.00996 A.U. 3.70951 ANG ATOM: 2 Sb AT 0.1882 0.3552 1.0000 IS 7.00996 A.U. 3.70951 ANG ATOM: 2 Sb AT 0.1882 1.3552 0.0000 IS 7.00996 A.U. 3.70951 ANG ATOM: 2 Sb AT 0.1882 1.3552 1.0000 IS 7.00996 A.U. 3.70951 ANG ATOM: 2 Sb AT -0.3118 1.1448 0.5000 IS 7.74897 A.U. 4.10058 ANG ATOM: 1 Fe AT 0.5000 0.5000 -0.5000 IS 7.75022 A.U. 4.10124 ANG ATOM: 1 Fe AT 0.5000 0.5000 1.5000 IS 7.75022 A.U. 4.10124 ANG ATOM: 2 Sb AT 0.6882 1.1448 -0.5000 IS 8.15595 A.U. 4.31594 ANG ATOM: 2 Sb AT 0.6882 1.1448 1.5000 IS 8.15595 A.U. 4.31594 ANG ATOM: 1 Fe AT 0.5000 1.5000 0.5000 IS 8.23170 A.U. 4.35603 ANG ATOM: 1 Fe AT 1.0000 1.0000 0.0000 IS 8.35872 A.U. 4.42324 ANG ATOM: 1 Fe AT 1.0000 1.0000 1.0000 IS 8.35872 A.U. 4.42324 ANG SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.854 2 51.0| 4.913 4 51.0| 6.042 2 26.0| 7.750 4 51.0| 2 | 4.854 2 51.0| 4.913 4 51.0| 6.042 2 26.0| 7.750 4 51.0| 3 | 4.854 1 26.0| 4.913 2 26.0| 5.478 1 51.0| 6.042 2 51.0| 4 | 4.854 1 26.0| 4.913 2 26.0| 5.478 1 51.0| 6.042 2 51.0| 5 | 4.854 1 26.0| 4.913 2 26.0| 5.478 1 51.0| 6.042 2 51.0| 6 | 4.854 1 26.0| 4.913 2 26.0| 5.478 1 51.0| 6.042 2 51.0| 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: 3 and ATOM: 5 are equivalent ATOM: 3 and ATOM: 6 are equivalent ATOM KIND: 1 OLD and NEW MULTIPLICITY: 2 2 ATOM KIND: 2 OLD and NEW MULTIPLICITY: 4 4