CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 8.447076 46.525057 15.117809 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50168000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.49832000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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=0.32195000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.67805000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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=0.14753000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.85247000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 2.07 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 -4: X=0.00000000 Y=0.08853000 Z=0.00437000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.91147000 Z=0.99563000 -4: X=0.00000000 Y=0.08853000 Z=0.49563000 -4: X=0.00000000 Y=0.91147000 Z=0.50437000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 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=0.70164000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.29836000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000