CXY LATTICE,NONEQUIV.ATOMS 2 63 Cmcm MODE OF CALC=RELA unit=bohr 9.356034 22.274202 7.594809 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.35800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.64200000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.05800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.94200000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 2.28 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000