CXY LATTICE,NONEQUIV.ATOMS 8 64 Cmca MODE OF CALC=RELA unit=bohr 30.400024 10.008934 43.505275 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.28010000 Z=0.30082000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.71990000 Z=0.69918000 -1: X=0.00000000 Y=0.78010000 Z=0.19918000 -1: X=0.00000000 Y=0.21990000 Z=0.80082000 Bi NPT= 781 R0=.000005000 RMT= 2.14 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.17454000 Y=0.29675000 Z=0.18947000 MULT= 8 ISPLIT= 8 -2: X=0.82546000 Y=0.70325000 Z=0.81053000 -2: X=0.17454000 Y=0.79675000 Z=0.31053000 -2: X=0.82546000 Y=0.20325000 Z=0.68947000 -2: X=0.82546000 Y=0.29675000 Z=0.18947000 -2: X=0.17454000 Y=0.70325000 Z=0.81053000 -2: X=0.82546000 Y=0.79675000 Z=0.31053000 -2: X=0.17454000 Y=0.20325000 Z=0.68947000 Bi NPT= 781 R0=.000005000 RMT= 2.14 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33154000 Y=0.22964000 Z=0.06106000 MULT= 8 ISPLIT= 8 -3: X=0.66846000 Y=0.77036000 Z=0.93894000 -3: X=0.33154000 Y=0.72964000 Z=0.43894000 -3: X=0.66846000 Y=0.27036000 Z=0.56106000 -3: X=0.66846000 Y=0.22964000 Z=0.06106000 -3: X=0.33154000 Y=0.77036000 Z=0.93894000 -3: X=0.66846000 Y=0.72964000 Z=0.43894000 -3: X=0.33154000 Y=0.27036000 Z=0.56106000 Bi NPT= 781 R0=.000005000 RMT= 2.14 Z: 83.00000 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=0.30200000 Z=0.09985000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.69800000 Z=0.90015000 -4: X=0.00000000 Y=0.80200000 Z=0.40015000 -4: X=0.00000000 Y=0.19800000 Z=0.59985000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.08140000 Y=0.02000000 Z=0.25410000 MULT= 8 ISPLIT= 8 -5: X=0.91860000 Y=0.98000000 Z=0.74590000 -5: X=0.08140000 Y=0.52000000 Z=0.24590000 -5: X=0.91860000 Y=0.48000000 Z=0.75410000 -5: X=0.91860000 Y=0.02000000 Z=0.25410000 -5: X=0.08140000 Y=0.98000000 Z=0.74590000 -5: X=0.91860000 Y=0.52000000 Z=0.24590000 -5: X=0.08140000 Y=0.48000000 Z=0.75410000 O NPT= 781 R0=.000100000 RMT= 1.75 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=0.25000000 Y=0.00600000 Z=0.25000000 MULT= 4 ISPLIT= 8 -6: X=0.75000000 Y=0.99400000 Z=0.75000000 -6: X=0.25000000 Y=0.50600000 Z=0.25000000 -6: X=0.75000000 Y=0.49400000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.20730000 Y=0.34800000 Z=0.05230000 MULT= 8 ISPLIT= 8 -7: X=0.79270000 Y=0.65200000 Z=0.94770000 -7: X=0.20730000 Y=0.84800000 Z=0.44770000 -7: X=0.79270000 Y=0.15200000 Z=0.55230000 -7: X=0.79270000 Y=0.34800000 Z=0.05230000 -7: X=0.20730000 Y=0.65200000 Z=0.94770000 -7: X=0.79270000 Y=0.84800000 Z=0.44770000 -7: X=0.20730000 Y=0.15200000 Z=0.55230000 O NPT= 781 R0=.000100000 RMT= 1.75 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 -8: X=0.31780000 Y=0.21500000 Z=0.15050000 MULT= 8 ISPLIT= 8 -8: X=0.68220000 Y=0.78500000 Z=0.84950000 -8: X=0.31780000 Y=0.71500000 Z=0.34950000 -8: X=0.68220000 Y=0.28500000 Z=0.65050000 -8: X=0.68220000 Y=0.21500000 Z=0.15050000 -8: X=0.31780000 Y=0.78500000 Z=0.84950000 -8: X=0.68220000 Y=0.71500000 Z=0.34950000 -8: X=0.31780000 Y=0.28500000 Z=0.65050000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000