CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 7.254659 28.183376 10.457744 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.08390000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.91610000 Z=0.75000000 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=0.00000000 Y=0.31200000 Z=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.68800000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.00000 Z: 83.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 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=0.59100000 Z=0.25000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.40900000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.18800000 Z=0.01500000 MULT= 4 ISPLIT=15 -5: X=0.00000000 Y=0.81200000 Z=0.98500000 -5: X=0.00000000 Y=0.18800000 Z=0.48500000 -5: X=0.00000000 Y=0.81200000 Z=0.51500000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000