CXY LATTICE,NONEQUIV.ATOMS 4 36 Cmc21 MODE OF CALC=RELA unit=bohr 11.015214 10.913168 67.767469 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.41700000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.58300000 Z=0.50000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.06700000 Z=0.51500000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.93300000 Z=0.01500000 S NPT= 781 R0=.000100000 RMT= 2.26 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.08800000 Z=0.59310000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.91200000 Z=0.09310000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 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=0.38000000 Z=0.07940000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.62000000 Z=0.57940000 S NPT= 781 R0=.000100000 RMT= 2.26 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000