P LATTICE,NONEQUIV.ATOMS 6 52 Pnna MODE OF CALC=RELA unit=bohr 11.253697 19.417503 18.064837 90.000000 90.000000 90.000000 ATOM -1: X=0.61045000 Y=0.15502000 Z=0.08683000 MULT= 8 ISPLIT= 8 -1: X=0.38955000 Y=0.84498000 Z=0.91317000 -1: X=0.11045000 Y=0.15502000 Z=0.91317000 -1: X=0.88955000 Y=0.84498000 Z=0.08683000 -1: X=0.38955000 Y=0.65502000 Z=0.58683000 -1: X=0.61045000 Y=0.34498000 Z=0.41317000 -1: X=0.88955000 Y=0.65502000 Z=0.41317000 -1: X=0.11045000 Y=0.34498000 Z=0.58683000 Sr NPT= 781 R0=.000010000 RMT= 2.40 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=0.25000000 Y=0.00000000 Z=0.59676000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.00000000 Z=0.40324000 -2: X=0.75000000 Y=0.50000000 Z=0.09676000 -2: X=0.25000000 Y=0.50000000 Z=0.90324000 Sr NPT= 781 R0=.000010000 RMT= 2.40 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=0.25000000 Y=0.00000000 Z=0.27107000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.00000000 Z=0.72893000 -3: X=0.75000000 Y=0.50000000 Z=0.77107000 -3: X=0.25000000 Y=0.50000000 Z=0.22893000 Ga NPT= 781 R0=.000050000 RMT= 1.98 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.16120000 Y=0.25000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.83880000 Y=0.75000000 Z=0.75000000 -4: X=0.66120000 Y=0.25000000 Z=0.75000000 -4: X=0.33880000 Y=0.75000000 Z=0.25000000 Ga NPT= 781 R0=.000050000 RMT= 1.98 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.37560000 Y=0.35260000 Z=0.12390000 MULT= 8 ISPLIT= 8 -5: X=0.62440000 Y=0.64740000 Z=0.87610000 -5: X=0.87560000 Y=0.35260000 Z=0.87610000 -5: X=0.12440000 Y=0.64740000 Z=0.12390000 -5: X=0.62440000 Y=0.85260000 Z=0.62390000 -5: X=0.37560000 Y=0.14740000 Z=0.37610000 -5: X=0.12440000 Y=0.85260000 Z=0.37610000 -5: X=0.87560000 Y=0.14740000 Z=0.62390000 N NPT= 781 R0=.000100000 RMT= 1.71 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00710000 Y=0.09510000 Z=0.16770000 MULT= 8 ISPLIT= 8 -6: X=0.99290000 Y=0.90490000 Z=0.83230000 -6: X=0.50710000 Y=0.09510000 Z=0.83230000 -6: X=0.49290000 Y=0.90490000 Z=0.16770000 -6: X=0.99290000 Y=0.59510000 Z=0.66770000 -6: X=0.00710000 Y=0.40490000 Z=0.33230000 -6: X=0.49290000 Y=0.59510000 Z=0.33230000 -6: X=0.50710000 Y=0.40490000 Z=0.66770000 N NPT= 781 R0=.000100000 RMT= 1.71 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000