CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 8.572554 31.407815 22.838096 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.74199000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.25801000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.45906000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.54094000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.37257000 Z=0.06593000 MULT= 4 ISPLIT=15 -4: X=0.00000000 Y=0.62743000 Z=0.93407000 -4: X=0.00000000 Y=0.37257000 Z=0.43407000 -4: X=0.00000000 Y=0.62743000 Z=0.56593000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.05849000 Z=0.25000000 MULT= 2 ISPLIT=15 -5: X=0.00000000 Y=0.94151000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000