R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 10.017439 10.017439 30.107116 90.000000 90.000000120.000000 ATOM -1: X=0.13910000 Y=0.13910000 Z=0.13910000 MULT= 2 ISPLIT= 4 -1: X=0.86090000 Y=0.86090000 Z=0.86090000 Na NPT= 781 R0=.000100000 RMT= 2.18 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33904000 Y=0.33904000 Z=0.33904000 MULT= 2 ISPLIT= 4 -2: X=0.66096000 Y=0.66096000 Z=0.66096000 Sb NPT= 781 R0=.000010000 RMT= 1.99 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.45870000 Y=0.69009000 Z=0.05980000 MULT= 6 ISPLIT= 8 -3: X=0.54130000 Y=0.30991000 Z=0.94020000 -3: X=0.69009000 Y=0.05980000 Z=0.45870000 -3: X=0.30991000 Y=0.94020000 Z=0.54130000 -3: X=0.05980000 Y=0.45870000 Z=0.69009000 -3: X=0.94020000 Y=0.54130000 Z=0.30991000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000