CXY LATTICE,NONEQUIV.ATOMS 8 68 Ccca MODE OF CALC=RELA unit=bohr 27.699606 39.765507 13.451071 90.000000 90.000000 90.000000 ATOM -1: X=0.38200000 Y=0.12670000 Z=0.28040000 MULT= 8 ISPLIT= 8 -1: X=0.61800000 Y=0.87330000 Z=0.71960000 -1: X=0.38200000 Y=0.62670000 Z=0.71960000 -1: X=0.61800000 Y=0.37330000 Z=0.28040000 -1: X=0.61800000 Y=0.62670000 Z=0.78040000 -1: X=0.38200000 Y=0.37330000 Z=0.21960000 -1: X=0.61800000 Y=0.12670000 Z=0.21960000 -1: X=0.38200000 Y=0.87330000 Z=0.78040000 Au NPT= 781 R0=.000005000 RMT= 2.42 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.53500000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.46500000 -2: X=0.00000000 Y=0.75000000 Z=0.03500000 -2: X=0.00000000 Y=0.25000000 Z=0.96500000 Au NPT= 781 R0=.000005000 RMT= 2.42 Z: 79.00000 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=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.50000000 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.42 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.37200000 Y=0.18700000 Z=0.00900000 MULT= 8 ISPLIT= 8 -4: X=0.62800000 Y=0.81300000 Z=0.99100000 -4: X=0.37200000 Y=0.68700000 Z=0.99100000 -4: X=0.62800000 Y=0.31300000 Z=0.00900000 -4: X=0.62800000 Y=0.68700000 Z=0.50900000 -4: X=0.37200000 Y=0.31300000 Z=0.49100000 -4: X=0.62800000 Y=0.18700000 Z=0.49100000 -4: X=0.37200000 Y=0.81300000 Z=0.50900000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12900000 Y=0.06000000 Z=0.04000000 MULT= 8 ISPLIT= 8 -5: X=0.87100000 Y=0.94000000 Z=0.96000000 -5: X=0.12900000 Y=0.56000000 Z=0.96000000 -5: X=0.87100000 Y=0.44000000 Z=0.04000000 -5: X=0.87100000 Y=0.56000000 Z=0.54000000 -5: X=0.12900000 Y=0.44000000 Z=0.46000000 -5: X=0.87100000 Y=0.06000000 Z=0.46000000 -5: X=0.12900000 Y=0.94000000 Z=0.54000000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.24900000 Y=0.25000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -6: X=0.75100000 Y=0.75000000 Z=0.75000000 -6: X=0.24900000 Y=0.75000000 Z=0.75000000 -6: X=0.75100000 Y=0.25000000 Z=0.25000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -7: X=0.00000000 Y=0.13800000 Z=0.25000000 MULT= 4 ISPLIT= 8 -7: X=0.00000000 Y=0.86200000 Z=0.75000000 -7: X=0.00000000 Y=0.63800000 Z=0.75000000 -7: X=0.00000000 Y=0.36200000 Z=0.25000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -8: X=0.19100000 Y=0.06600000 Z=0.40800000 MULT= 8 ISPLIT= 8 -8: X=0.80900000 Y=0.93400000 Z=0.59200000 -8: X=0.19100000 Y=0.56600000 Z=0.59200000 -8: X=0.80900000 Y=0.43400000 Z=0.40800000 -8: X=0.80900000 Y=0.56600000 Z=0.90800000 -8: X=0.19100000 Y=0.43400000 Z=0.09200000 -8: X=0.80900000 Y=0.06600000 Z=0.09200000 -8: X=0.19100000 Y=0.93400000 Z=0.90800000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000