B LATTICE,NONEQUIV.ATOMS 18 79 I4 MODE OF CALC=RELA unit=bohr 26.624352 26.624352 14.394044 90.000000 90.000000 90.000000 ATOM -1: X=0.05450000 Y=0.21680000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.78320000 Y=0.05450000 Z=0.00000000 -1: X=0.94550000 Y=0.78320000 Z=0.00000000 -1: X=0.21680000 Y=0.94550000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.26 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 -2: X=0.25150000 Y=0.06920000 Z=0.49730000 MULT= 4 ISPLIT= 8 -2: X=0.93080000 Y=0.25150000 Z=0.49730000 -2: X=0.74850000 Y=0.93080000 Z=0.49730000 -2: X=0.06920000 Y=0.74850000 Z=0.49730000 Sr NPT= 781 R0=.000010000 RMT= 2.26 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 -3: X=0.00000000 Y=0.00000000 Z=0.26700000 MULT= 1 ISPLIT=-2 Al NPT= 781 R0=.000100000 RMT= 1.55 Z: 13.00000 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=0.00000000 Z=0.72000000 MULT= 1 ISPLIT=-2 Al NPT= 781 R0=.000100000 RMT= 1.55 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.50000000 Z=0.49650000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.00000000 Z=0.49650000 Al NPT= 781 R0=.000100000 RMT= 1.55 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.16710000 Y=0.31910000 Z=0.49100000 MULT= 4 ISPLIT= 8 -6: X=0.68090000 Y=0.16710000 Z=0.49100000 -6: X=0.83290000 Y=0.68090000 Z=0.49100000 -6: X=0.31910000 Y=0.83290000 Z=0.49100000 Al NPT= 781 R0=.000100000 RMT= 1.55 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.03600000 MULT= 1 ISPLIT=-2 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.49800000 MULT= 1 ISPLIT=-2 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.11250000 Y=0.04580000 Z=0.27100000 MULT= 4 ISPLIT= 8 -9: X=0.95420000 Y=0.11250000 Z=0.27100000 -9: X=0.88750000 Y=0.95420000 Z=0.27100000 -9: X=0.04580000 Y=0.88750000 Z=0.27100000 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.38800000 Y=0.45910000 Z=0.27300000 MULT= 4 ISPLIT= 8 -10: X=0.54090000 Y=0.38800000 Z=0.27300000 -10: X=0.61200000 Y=0.54090000 Z=0.27300000 -10: X=0.45910000 Y=0.61200000 Z=0.27300000 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.00000000 Y=0.50000000 Z=0.26500000 MULT= 2 ISPLIT= 8 -11: X=0.50000000 Y=0.00000000 Z=0.26500000 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.05560000 Y=0.39140000 Z=0.49550000 MULT= 4 ISPLIT= 8 -12: X=0.60860000 Y=0.05560000 Z=0.49550000 -12: X=0.94440000 Y=0.60860000 Z=0.49550000 -12: X=0.39140000 Y=0.94440000 Z=0.49550000 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.06600000 Y=0.39140000 Z=0.01820000 MULT= 4 ISPLIT= 8 -13: X=0.60860000 Y=0.06600000 Z=0.01820000 -13: X=0.93400000 Y=0.60860000 Z=0.01820000 -13: X=0.39140000 Y=0.93400000 Z=0.01820000 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.38740000 Y=0.25280000 Z=0.17700000 MULT= 4 ISPLIT= 8 -14: X=0.74720000 Y=0.38740000 Z=0.17700000 -14: X=0.61260000 Y=0.74720000 Z=0.17700000 -14: X=0.25280000 Y=0.61260000 Z=0.17700000 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.09780000 Y=0.24830000 Z=0.32840000 MULT= 4 ISPLIT= 8 -15: X=0.75170000 Y=0.09780000 Z=0.32840000 -15: X=0.90220000 Y=0.75170000 Z=0.32840000 -15: X=0.24830000 Y=0.90220000 Z=0.32840000 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.28680000 Y=0.10460000 Z=0.16320000 MULT= 4 ISPLIT= 8 -16: X=0.89540000 Y=0.28680000 Z=0.16320000 -16: X=0.71320000 Y=0.89540000 Z=0.16320000 -16: X=0.10460000 Y=0.71320000 Z=0.16320000 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.22100000 Y=0.40020000 Z=0.32510000 MULT= 4 ISPLIT= 8 -17: X=0.59980000 Y=0.22100000 Z=0.32510000 -17: X=0.77900000 Y=0.59980000 Z=0.32510000 -17: X=0.40020000 Y=0.77900000 Z=0.32510000 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.23070000 Y=0.25640000 Z=0.01640000 MULT= 4 ISPLIT= 8 -18: X=0.74360000 Y=0.23070000 Z=0.01640000 -18: X=0.76930000 Y=0.74360000 Z=0.01640000 -18: X=0.25640000 Y=0.76930000 Z=0.01640000 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000