CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 7.520543 27.344337 25.843895 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.68400000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.31600000 Z=0.75000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 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=0.33800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.66200000 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 -3: X=0.00000000 Y=0.06600000 Z=0.15100000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.93400000 Z=0.84900000 -3: X=0.00000000 Y=0.06600000 Z=0.34900000 -3: X=0.00000000 Y=0.93400000 Z=0.65100000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.21000000 Z=0.56600000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.79000000 Z=0.43400000 -4: X=0.00000000 Y=0.21000000 Z=0.93400000 -4: X=0.00000000 Y=0.79000000 Z=0.06600000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000