CXZ LATTICE,NONEQUIV.ATOMS 9 12 B2/m MODE OF CALC=RELA unit=bohr 26.134912 27.816769 7.634494 90.000000 90.000000 82.500000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.65110000 Y=0.43200000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.34890000 Y=0.56800000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.94750000 Y=0.31240000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.05250000 Y=0.68760000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25040000 Y=0.12220000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.74960000 Y=0.87780000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 S NPT= 781 R0=.000100000 RMT= 2.13 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.58820000 Y=0.27120000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.41180000 Y=0.72880000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.13 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.63880000 Y=0.03740000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.36120000 Y=0.96260000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.13 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.71080000 Y=0.62560000 Z=0.00000000 MULT= 2 ISPLIT= 8 -8: X=0.28920000 Y=0.37440000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.13 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.88720000 Y=0.15290000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.11280000 Y=0.84710000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.13 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000