CXY LATTICE,NONEQUIV.ATOMS 4 36 Cmc21 MODE OF CALC=RELA unit=bohr 20.480852 14.161608 11.359144 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.09240000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.90760000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.20 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=0.33780000 Y=0.14400000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.66220000 Y=0.85600000 Z=0.75000000 -2: X=0.66220000 Y=0.14400000 Z=0.25000000 -2: X=0.33780000 Y=0.85600000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.46 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12300000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.87700000 Y=0.00000000 Z=0.50000000 -3: X=0.87700000 Y=0.00000000 Z=0.00000000 -3: X=0.12300000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.80 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.39000000 Z=0.19000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.61000000 Z=0.69000000 O NPT= 781 R0=.000100000 RMT= 1.80 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000