B LATTICE,NONEQUIV.ATOMS 8 73 Ibca MODE OF CALC=RELA unit=bohr 20.032987 20.998637 37.153906 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.39860000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.60140000 -1: X=0.00000000 Y=0.25000000 Z=0.89860000 -1: X=0.00000000 Y=0.75000000 Z=0.10140000 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 -2: X=0.00000000 Y=0.25000000 Z=0.14140000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.85860000 -2: X=0.00000000 Y=0.25000000 Z=0.64140000 -2: X=0.00000000 Y=0.75000000 Z=0.35860000 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=0.25000000 Y=0.22100000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.77900000 Z=0.00000000 -3: X=0.25000000 Y=0.72100000 Z=0.00000000 -3: X=0.75000000 Y=0.27900000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 1.83 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.03470000 Y=0.00000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.96530000 Y=0.00000000 Z=0.75000000 -4: X=0.03470000 Y=0.50000000 Z=0.75000000 -4: X=0.96530000 Y=0.50000000 Z=0.25000000 P NPT= 781 R0=.000100000 RMT= 1.83 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.09790000 Y=0.10940000 Z=0.00300000 MULT= 8 ISPLIT= 8 -5: X=0.90210000 Y=0.89060000 Z=0.99700000 -5: X=0.09790000 Y=0.60940000 Z=0.99700000 -5: X=0.90210000 Y=0.39060000 Z=0.00300000 -5: X=0.90210000 Y=0.10940000 Z=0.50300000 -5: X=0.09790000 Y=0.89060000 Z=0.49700000 -5: X=0.90210000 Y=0.60940000 Z=0.49700000 -5: X=0.09790000 Y=0.39060000 Z=0.50300000 S NPT= 781 R0=.000100000 RMT= 1.93 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=0.26030000 Y=0.32740000 Z=0.08600000 MULT= 8 ISPLIT= 8 -6: X=0.73970000 Y=0.67260000 Z=0.91400000 -6: X=0.26030000 Y=0.82740000 Z=0.91400000 -6: X=0.73970000 Y=0.17260000 Z=0.08600000 -6: X=0.73970000 Y=0.32740000 Z=0.58600000 -6: X=0.26030000 Y=0.67260000 Z=0.41400000 -6: X=0.73970000 Y=0.82740000 Z=0.41400000 -6: X=0.26030000 Y=0.17260000 Z=0.58600000 S NPT= 781 R0=.000100000 RMT= 1.93 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=0.42910000 Y=0.00320000 Z=0.16570000 MULT= 8 ISPLIT= 8 -7: X=0.57090000 Y=0.99680000 Z=0.83430000 -7: X=0.42910000 Y=0.50320000 Z=0.83430000 -7: X=0.57090000 Y=0.49680000 Z=0.16570000 -7: X=0.57090000 Y=0.00320000 Z=0.66570000 -7: X=0.42910000 Y=0.99680000 Z=0.33430000 -7: X=0.57090000 Y=0.50320000 Z=0.33430000 -7: X=0.42910000 Y=0.49680000 Z=0.66570000 S NPT= 781 R0=.000100000 RMT= 1.93 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=0.13950000 Y=0.15830000 Z=0.24290000 MULT= 8 ISPLIT= 8 -8: X=0.86050000 Y=0.84170000 Z=0.75710000 -8: X=0.13950000 Y=0.65830000 Z=0.75710000 -8: X=0.86050000 Y=0.34170000 Z=0.24290000 -8: X=0.86050000 Y=0.15830000 Z=0.74290000 -8: X=0.13950000 Y=0.84170000 Z=0.25710000 -8: X=0.86050000 Y=0.65830000 Z=0.25710000 -8: X=0.13950000 Y=0.34170000 Z=0.74290000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000