CXZ LATTICE,NONEQUIV.ATOMS 11 12 B2/m MODE OF CALC=RELA unit=bohr 36.110777 11.504653 35.137568 90.000000 90.000000 89.570000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.10810000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.89190000 W NPT= 781 R0=.000005000 RMT= 2.32 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.66671000 Y=0.51880000 Z=0.10811000 MULT= 4 ISPLIT= 8 -2: X=0.33329000 Y=0.48120000 Z=0.89189000 -2: X=0.33329000 Y=0.48120000 Z=0.10811000 -2: X=0.66671000 Y=0.51880000 Z=0.89189000 W NPT= 781 R0=.000005000 RMT= 2.32 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.94640000 Y=0.23500000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.05360000 Y=0.76500000 Z=0.00000000 Br NPT= 781 R0=.000050000 RMT= 2.20 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.94560000 Y=0.24190000 Z=0.19450000 MULT= 4 ISPLIT= 8 -4: X=0.05440000 Y=0.75810000 Z=0.80550000 -4: X=0.05440000 Y=0.75810000 Z=0.19450000 -4: X=0.94560000 Y=0.24190000 Z=0.80550000 Br NPT= 781 R0=.000050000 RMT= 2.20 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.60300000 Y=0.22770000 Z=0.40410000 MULT= 4 ISPLIT= 8 -5: X=0.39700000 Y=0.77230000 Z=0.59590000 -5: X=0.39700000 Y=0.77230000 Z=0.40410000 -5: X=0.60300000 Y=0.22770000 Z=0.59590000 Br NPT= 781 R0=.000050000 RMT= 2.20 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.27990000 Y=0.24970000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.72010000 Y=0.75030000 Z=0.00000000 Br NPT= 781 R0=.000050000 RMT= 2.20 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.77860000 Y=0.24110000 Z=0.30580000 MULT= 4 ISPLIT= 8 -7: X=0.22140000 Y=0.75890000 Z=0.69420000 -7: X=0.22140000 Y=0.75890000 Z=0.30580000 -7: X=0.77860000 Y=0.24110000 Z=0.69420000 Br NPT= 781 R0=.000050000 RMT= 2.20 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.76980000 Y=0.28700000 Z=0.09580000 MULT= 4 ISPLIT= 8 -8: X=0.23020000 Y=0.71300000 Z=0.90420000 -8: X=0.23020000 Y=0.71300000 Z=0.09580000 -8: X=0.76980000 Y=0.28700000 Z=0.90420000 Br NPT= 781 R0=.000050000 RMT= 2.20 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.61390000 Y=0.28640000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.38610000 Y=0.71360000 Z=0.00000000 Br NPT= 781 R0=.000050000 RMT= 2.20 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.61240000 Y=0.27760000 Z=0.19380000 MULT= 4 ISPLIT= 8 -10: X=0.38760000 Y=0.72240000 Z=0.80620000 -10: X=0.38760000 Y=0.72240000 Z=0.19380000 -10: X=0.61240000 Y=0.27760000 Z=0.80620000 Br NPT= 781 R0=.000050000 RMT= 2.20 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.93600000 Y=0.24870000 Z=0.40410000 MULT= 4 ISPLIT= 8 -11: X=0.06400000 Y=0.75130000 Z=0.59590000 -11: X=0.06400000 Y=0.75130000 Z=0.40410000 -11: X=0.93600000 Y=0.24870000 Z=0.59590000 Br NPT= 781 R0=.000050000 RMT= 2.20 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000