CXY LATTICE,NONEQUIV.ATOMS 4 36 Cmc21 MODE OF CALC=RELA unit=bohr 22.406483 12.965411 10.975529 90.000000 90.000000 90.000000 ATOM -1: X=0.32040000 Y=0.33610000 Z=0.30700000 MULT= 4 ISPLIT= 8 -1: X=0.67960000 Y=0.66390000 Z=0.80700000 -1: X=0.67960000 Y=0.33610000 Z=0.30700000 -1: X=0.32040000 Y=0.66390000 Z=0.80700000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.05400000 Z=0.52100000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.94600000 Z=0.02100000 Pd NPT= 781 R0=.000010000 RMT= 2.36 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.37810000 Y=0.04420000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.62190000 Y=0.95580000 Z=0.50000000 -3: X=0.62190000 Y=0.04420000 Z=0.00000000 -3: X=0.37810000 Y=0.95580000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.36 Z: 46.00000 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=0.29100000 Z=0.20500000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.70900000 Z=0.70500000 As NPT= 781 R0=.000050000 RMT= 2.25 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000