R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 9.667083 9.667083 27.595669 90.000000 90.000000120.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Cd NPT= 781 R0=.000010000 RMT= 2.19 Z: 48.00000 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 Pt NPT= 781 R0=.000005000 RMT= 1.95 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.38670000 Y=0.77281000 Z=0.07290000 MULT= 6 ISPLIT= 8 -3: X=0.61330000 Y=0.22719000 Z=0.92710000 -3: X=0.77281000 Y=0.07290000 Z=0.38670000 -3: X=0.22719000 Y=0.92710000 Z=0.61330000 -3: X=0.07290000 Y=0.38670000 Z=0.77281000 -3: X=0.92710000 Y=0.61330000 Z=0.22719000 F NPT= 781 R0=.000100000 RMT= 1.68 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000