CXY LATTICE,NONEQUIV.ATOMS 5 36 Cmc21 MODE OF CALC=RELA unit=bohr 6.378771 26.571061 14.642732 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00200000 Z=0.75000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.99800000 Z=0.25000000 Ag NPT= 781 R0=.000010000 RMT= 2.46 Z: 47.00000 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=0.26210000 Z=0.51200000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.73790000 Z=0.01200000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 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=0.10700000 Z=0.01500000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.89300000 Z=0.51500000 S NPT= 781 R0=.000100000 RMT= 2.01 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 -4: X=0.00000000 Y=0.67500000 Z=0.33600000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.32500000 Z=0.83600000 S NPT= 781 R0=.000100000 RMT= 2.01 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=0.33200000 Z=0.18600000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.66800000 Z=0.68600000 S NPT= 781 R0=.000100000 RMT= 2.01 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000