CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 11.621816 17.498864 21.750748 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.35430000 Z=0.06710000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.64570000 Z=0.93290000 -1: X=0.00000000 Y=0.35430000 Z=0.43290000 -1: X=0.00000000 Y=0.64570000 Z=0.56710000 K NPT= 781 R0=.000050000 RMT= 2.45 Z: 19.00000 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=0.70890000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.29110000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.45 Z: 19.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.06 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 -4: X=0.00000000 Y=0.07920000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.92080000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.06 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.21120000 Y=0.08130000 Z=0.11880000 MULT= 8 ISPLIT= 8 -5: X=0.78880000 Y=0.91870000 Z=0.88120000 -5: X=0.21120000 Y=0.08130000 Z=0.38120000 -5: X=0.78880000 Y=0.91870000 Z=0.61880000 -5: X=0.78880000 Y=0.08130000 Z=0.11880000 -5: X=0.21120000 Y=0.91870000 Z=0.88120000 -5: X=0.78880000 Y=0.08130000 Z=0.38120000 -5: X=0.21120000 Y=0.91870000 Z=0.61880000 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000