B LATTICE,NONEQUIV.ATOMS 7 74 Imma MODE OF CALC=RELA unit=bohr 13.658563 19.084533 14.060129 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.12 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.75000000 MULT= 2 ISPLIT= 8 -2: X=0.25000000 Y=0.75000000 Z=0.25000000 Na NPT= 781 R0=.000100000 RMT= 2.12 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 1.83 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.25000000 Y=0.75000000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 1.83 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.25000000 Z=0.15960000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.75000000 Z=0.84040000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.58140000 Z=0.28220000 MULT= 4 ISPLIT= 8 -6: X=0.00000000 Y=0.41860000 Z=0.71780000 -6: X=0.00000000 Y=0.08140000 Z=0.71780000 -6: X=0.00000000 Y=0.91860000 Z=0.28220000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.29340000 Y=0.12100000 Z=0.07020000 MULT= 8 ISPLIT= 8 -7: X=0.70660000 Y=0.87900000 Z=0.92980000 -7: X=0.29340000 Y=0.62100000 Z=0.92980000 -7: X=0.70660000 Y=0.37900000 Z=0.07020000 -7: X=0.70660000 Y=0.12100000 Z=0.07020000 -7: X=0.29340000 Y=0.87900000 Z=0.92980000 -7: X=0.70660000 Y=0.62100000 Z=0.92980000 -7: X=0.29340000 Y=0.37900000 Z=0.07020000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000