B LATTICE,NONEQUIV.ATOMS 9 139 I4/mmm MODE OF CALC=RELA unit=bohr 23.092453 23.092453 33.618228 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.24600000 Z=0.31100000 MULT= 8 ISPLIT= 8 -1: X=0.00000000 Y=0.75400000 Z=0.68900000 -1: X=0.75400000 Y=0.00000000 Z=0.31100000 -1: X=0.24600000 Y=0.00000000 Z=0.68900000 -1: X=0.00000000 Y=0.75400000 Z=0.31100000 -1: X=0.00000000 Y=0.24600000 Z=0.68900000 -1: X=0.24600000 Y=0.00000000 Z=0.31100000 -1: X=0.75400000 Y=0.00000000 Z=0.68900000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.34500000 Y=0.34500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.65500000 Y=0.65500000 Z=0.00000000 -2: X=0.65500000 Y=0.34500000 Z=0.00000000 -2: X=0.34500000 Y=0.65500000 Z=0.00000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.16000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.84000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.34000000 Z=0.10300000 MULT= 8 ISPLIT= 8 -4: X=0.00000000 Y=0.66000000 Z=0.89700000 -4: X=0.66000000 Y=0.00000000 Z=0.10300000 -4: X=0.34000000 Y=0.00000000 Z=0.89700000 -4: X=0.00000000 Y=0.66000000 Z=0.10300000 -4: X=0.00000000 Y=0.34000000 Z=0.89700000 -4: X=0.34000000 Y=0.00000000 Z=0.10300000 -4: X=0.66000000 Y=0.00000000 Z=0.89700000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.15530000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.84470000 Y=0.50000000 Z=0.00000000 -5: X=0.50000000 Y=0.15530000 Z=0.00000000 -5: X=0.50000000 Y=0.84470000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.36710000 MULT= 2 ISPLIT=-2 -6: X=0.00000000 Y=0.00000000 Z=0.63290000 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 -7: X=0.13100000 Y=0.13100000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.86900000 Y=0.86900000 Z=0.00000000 -7: X=0.86900000 Y=0.13100000 Z=0.00000000 -7: X=0.13100000 Y=0.86900000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -8: X=0.00000000 Y=0.50000000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.20380000 Y=0.20380000 Z=0.17370000 MULT= 8 ISPLIT= 8 -9: X=0.79620000 Y=0.79620000 Z=0.82630000 -9: X=0.79620000 Y=0.20380000 Z=0.17370000 -9: X=0.20380000 Y=0.79620000 Z=0.82630000 -9: X=0.79620000 Y=0.79620000 Z=0.17370000 -9: X=0.20380000 Y=0.20380000 Z=0.82630000 -9: X=0.20380000 Y=0.79620000 Z=0.17370000 -9: X=0.79620000 Y=0.20380000 Z=0.82630000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000