CXY LATTICE,NONEQUIV.ATOMS 4 36 Cmc21 MODE OF CALC=RELA unit=bohr 21.391700 14.821122 11.429064 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.08880000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.91120000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.15 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=0.33700000 Y=0.14580000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.66300000 Y=0.85420000 Z=0.75000000 -2: X=0.66300000 Y=0.14580000 Z=0.25000000 -2: X=0.33700000 Y=0.85420000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12500000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.87500000 Y=0.00000000 Z=0.50000000 -3: X=0.87500000 Y=0.00000000 Z=0.00000000 -3: X=0.12500000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.76 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=0.34600000 Z=0.16700000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.65400000 Z=0.66700000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000