CXY LATTICE,NONEQUIV.ATOMS 2 63 Cmcm MODE OF CALC=RELA unit=bohr 7.109150 18.730965 7.094032 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.35400000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.64600000 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=0.08800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.91200000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 2.17 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000