CXY LATTICE,NONEQUIV.ATOMS 5 36 Cmc21 MODE OF CALC=RELA unit=bohr 6.687741 19.673939 20.571559 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.43200000 Z=0.37600000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.56800000 Z=0.87600000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 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=0.17300000 Z=0.58900000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.82700000 Z=0.08900000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 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=0.13300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.86700000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.43 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 -4: X=0.00000000 Y=0.72000000 Z=0.37100000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.28000000 Z=0.87100000 S NPT= 781 R0=.000100000 RMT= 1.99 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 -5: X=0.00000000 Y=0.54700000 Z=0.13400000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.45300000 Z=0.63400000 S NPT= 781 R0=.000100000 RMT= 1.99 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000