B LATTICE,NONEQUIV.ATOMS 9 139 I4/mmm MODE OF CALC=RELA unit=bohr 23.774644 23.774644 34.200264 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25200000 Z=0.31200000 MULT= 8 ISPLIT= 8 -1: X=0.00000000 Y=0.74800000 Z=0.68800000 -1: X=0.74800000 Y=0.00000000 Z=0.31200000 -1: X=0.25200000 Y=0.00000000 Z=0.68800000 -1: X=0.00000000 Y=0.74800000 Z=0.31200000 -1: X=0.00000000 Y=0.25200000 Z=0.68800000 -1: X=0.25200000 Y=0.00000000 Z=0.31200000 -1: X=0.74800000 Y=0.00000000 Z=0.68800000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.32900000 Y=0.32900000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.67100000 Y=0.67100000 Z=0.00000000 -2: X=0.67100000 Y=0.32900000 Z=0.00000000 -2: X=0.32900000 Y=0.67100000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 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=0.14500000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.85500000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 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=0.33500000 Z=0.10400000 MULT= 8 ISPLIT= 8 -4: X=0.00000000 Y=0.66500000 Z=0.89600000 -4: X=0.66500000 Y=0.00000000 Z=0.10400000 -4: X=0.33500000 Y=0.00000000 Z=0.89600000 -4: X=0.00000000 Y=0.66500000 Z=0.10400000 -4: X=0.00000000 Y=0.33500000 Z=0.89600000 -4: X=0.33500000 Y=0.00000000 Z=0.10400000 -4: X=0.66500000 Y=0.00000000 Z=0.89600000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.15000000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.85000000 Y=0.50000000 Z=0.00000000 -5: X=0.50000000 Y=0.15000000 Z=0.00000000 -5: X=0.50000000 Y=0.85000000 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=0.37700000 MULT= 2 ISPLIT=-2 -6: X=0.00000000 Y=0.00000000 Z=0.62300000 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=0.11900000 Y=0.11900000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.88100000 Y=0.88100000 Z=0.00000000 -7: X=0.88100000 Y=0.11900000 Z=0.00000000 -7: X=0.11900000 Y=0.88100000 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=0.20900000 Y=0.20900000 Z=0.17900000 MULT= 8 ISPLIT= 8 -9: X=0.79100000 Y=0.79100000 Z=0.82100000 -9: X=0.79100000 Y=0.20900000 Z=0.17900000 -9: X=0.20900000 Y=0.79100000 Z=0.82100000 -9: X=0.79100000 Y=0.79100000 Z=0.17900000 -9: X=0.20900000 Y=0.20900000 Z=0.82100000 -9: X=0.20900000 Y=0.79100000 Z=0.17900000 -9: X=0.79100000 Y=0.20900000 Z=0.82100000 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