CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 5.385342 18.079388 14.299558 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.73200000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.26800000 Z=0.75000000 Be NPT= 781 R0=.000100000 RMT= 1.77 Z: 4.00000 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=0.43337000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.56663000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.40 Z: 46.00000 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=0.13651000 Z=0.06038000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.86349000 Z=0.93962000 -3: X=0.00000000 Y=0.13651000 Z=0.43962000 -3: X=0.00000000 Y=0.86349000 Z=0.56038000 Pd NPT= 781 R0=.000010000 RMT= 2.40 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000