CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 7.290563 20.352350 27.070327 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.07187000 Z=0.10960000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.92813000 Z=0.89040000 -1: X=0.00000000 Y=0.07187000 Z=0.39040000 -1: X=0.00000000 Y=0.92813000 Z=0.60960000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.39120000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.60880000 Z=0.75000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.67745000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.32255000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.35945000 Z=0.04941000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.64055000 Z=0.95059000 -4: X=0.00000000 Y=0.35945000 Z=0.45059000 -4: X=0.00000000 Y=0.64055000 Z=0.54941000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000