R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 18.148929 18.148929 34.695369 90.000000 90.000000120.000000 ATOM -1: X=0.40920000 Y=0.85301000 Z=0.04130000 MULT= 6 ISPLIT= 8 -1: X=0.59080000 Y=0.14699000 Z=0.95870000 -1: X=0.85301000 Y=0.04130000 Z=0.40920000 -1: X=0.14699000 Y=0.95870000 Z=0.59080000 -1: X=0.04130000 Y=0.40920000 Z=0.85301000 -1: X=0.95870000 Y=0.59080000 Z=0.14699000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20660000 Y=0.20660000 Z=0.20660000 MULT= 2 ISPLIT= 4 -3: X=0.79340000 Y=0.79340000 Z=0.79340000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.34330000 Y=0.60841000 Z=0.82700000 MULT= 6 ISPLIT= 8 -4: X=0.65670000 Y=0.39159000 Z=0.17300000 -4: X=0.60841000 Y=0.82700000 Z=0.34330000 -4: X=0.39159000 Y=0.17300000 Z=0.65670000 -4: X=0.82700000 Y=0.34330000 Z=0.60841000 -4: X=0.17300000 Y=0.65670000 Z=0.39159000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000