CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 9.785002 10.450186 25.734290 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.59500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.40500000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 2.45 Z: 49.00000 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=0.11300000 Z=0.58900000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.88700000 Z=0.41100000 -2: X=0.00000000 Y=0.11300000 Z=0.91100000 -2: X=0.00000000 Y=0.88700000 Z=0.08900000 In NPT= 781 R0=.000010000 RMT= 2.45 Z: 49.00000 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=0.11900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.88100000 Z=0.75000000 As NPT= 781 R0=.000050000 RMT= 2.27 Z: 33.00000 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=0.38400000 Z=0.07500000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.61600000 Z=0.92500000 -4: X=0.00000000 Y=0.38400000 Z=0.42500000 -4: X=0.00000000 Y=0.61600000 Z=0.57500000 As NPT= 781 R0=.000050000 RMT= 2.27 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000