CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 9.000766 18.929387 8.947853 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.07600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.92400000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 2.50000 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=0.75600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.24400000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 2.24 Z: 3.00000 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=0.41200000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.58800000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 2.24 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000