R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 12.421737 12.421737 31.617006 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.26567000 Y=0.26567000 Z=0.26567000 MULT= 2 ISPLIT=15 -2: X=0.73433000 Y=0.73433000 Z=0.73433000 Ag NPT= 781 R0=.000010000 RMT= 2.00000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12783000 Y=0.34744000 Z=0.76833000 MULT= 6 ISPLIT=15 -3: X=0.87217000 Y=0.65256000 Z=0.23167000 -3: X=0.34744000 Y=0.76833000 Z=0.12783000 -3: X=0.65256000 Y=0.23167000 Z=0.87217000 -3: X=0.76833000 Y=0.12783000 Z=0.34744000 -3: X=0.23167000 Y=0.87217000 Z=0.65256000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000