B LATTICE,NONEQUIV.ATOMS 9 139 I4/mmm MODE OF CALC=RELA unit=bohr 22.563330 22.563330 32.881235 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25200000 Z=0.31100000 MULT= 8 ISPLIT= 8 -1: X=0.00000000 Y=0.74800000 Z=0.68900000 -1: X=0.74800000 Y=0.00000000 Z=0.31100000 -1: X=0.25200000 Y=0.00000000 Z=0.68900000 -1: X=0.00000000 Y=0.74800000 Z=0.31100000 -1: X=0.00000000 Y=0.25200000 Z=0.68900000 -1: X=0.25200000 Y=0.00000000 Z=0.31100000 -1: X=0.74800000 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=0.33300000 Y=0.33300000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.66700000 Y=0.66700000 Z=0.00000000 -2: X=0.66700000 Y=0.33300000 Z=0.00000000 -2: X=0.33300000 Y=0.66700000 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=0.16300000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.83700000 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=0.33800000 Z=0.10400000 MULT= 8 ISPLIT= 8 -4: X=0.00000000 Y=0.66200000 Z=0.89600000 -4: X=0.66200000 Y=0.00000000 Z=0.10400000 -4: X=0.33800000 Y=0.00000000 Z=0.89600000 -4: X=0.00000000 Y=0.66200000 Z=0.10400000 -4: X=0.00000000 Y=0.33800000 Z=0.89600000 -4: X=0.33800000 Y=0.00000000 Z=0.10400000 -4: X=0.66200000 Y=0.00000000 Z=0.89600000 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=0.15360000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.84640000 Y=0.50000000 Z=0.00000000 -5: X=0.50000000 Y=0.15360000 Z=0.00000000 -5: X=0.50000000 Y=0.84640000 Z=0.00000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 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=0.37040000 MULT= 2 ISPLIT=-2 -6: X=0.00000000 Y=0.00000000 Z=0.62960000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.12560000 Y=0.12560000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.87440000 Y=0.87440000 Z=0.00000000 -7: X=0.87440000 Y=0.12560000 Z=0.00000000 -7: X=0.12560000 Y=0.87440000 Z=0.00000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 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 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.20600000 Y=0.20600000 Z=0.17680000 MULT= 8 ISPLIT= 8 -9: X=0.79400000 Y=0.79400000 Z=0.82320000 -9: X=0.79400000 Y=0.20600000 Z=0.17680000 -9: X=0.20600000 Y=0.79400000 Z=0.82320000 -9: X=0.79400000 Y=0.79400000 Z=0.17680000 -9: X=0.20600000 Y=0.20600000 Z=0.82320000 -9: X=0.20600000 Y=0.79400000 Z=0.17680000 -9: X=0.79400000 Y=0.20600000 Z=0.82320000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000