CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 17.712403 23.220955 19.161823 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.42950000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.57050000 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=0.78880000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.21120000 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=0.11060000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.88940000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.23100000 Y=0.10800000 Z=0.03830000 MULT= 8 ISPLIT= 8 -4: X=0.76900000 Y=0.89200000 Z=0.96170000 -4: X=0.23100000 Y=0.10800000 Z=0.46170000 -4: X=0.76900000 Y=0.89200000 Z=0.53830000 -4: X=0.76900000 Y=0.10800000 Z=0.03830000 -4: X=0.23100000 Y=0.89200000 Z=0.96170000 -4: X=0.76900000 Y=0.10800000 Z=0.46170000 -4: X=0.23100000 Y=0.89200000 Z=0.53830000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000