CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 7.343854 19.297505 19.393125 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.19710000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.80290000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.02 Z: 73.00000 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=0.13455000 Z=0.55906000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.86545000 Z=0.44094000 -2: X=0.00000000 Y=0.13455000 Z=0.94094000 -2: X=0.00000000 Y=0.86545000 Z=0.05906000 Ta NPT= 781 R0=.000005000 RMT= 2.02 Z: 73.00000 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=0.76322000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.23678000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.65 Z: 7.00000 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=0.04701000 Z=0.11949000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.95299000 Z=0.88051000 -4: X=0.00000000 Y=0.04701000 Z=0.38051000 -4: X=0.00000000 Y=0.95299000 Z=0.61949000 N NPT= 781 R0=.000100000 RMT= 1.65 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.30862000 Z=0.07378000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.69138000 Z=0.92622000 -5: X=0.00000000 Y=0.30862000 Z=0.42622000 -5: X=0.00000000 Y=0.69138000 Z=0.57378000 N NPT= 781 R0=.000100000 RMT= 1.65 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000