CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 5.907473 18.745705 13.890621 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.75000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.25000000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.20 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.05 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.07470000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.92530000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 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=0.37700000 Z=0.04510000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.62300000 Z=0.95490000 -4: X=0.00000000 Y=0.37700000 Z=0.45490000 -4: X=0.00000000 Y=0.62300000 Z=0.54510000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000