CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 8.197632 46.757494 8.197632 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.16690000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.83310000 Z=0.75000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 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=0.92800000 Z=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.07200000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.57230000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.42770000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.29610000 Z=0.25000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.70390000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000