P LATTICE,NONEQUIV.ATOMS 5 198 P213 MODE OF CALC=RELA unit=bohr 19.594570 19.594570 19.594570 90.000000 90.000000 90.000000 ATOM -1: X=0.82446000 Y=0.82446000 Z=0.82446000 MULT= 4 ISPLIT= 4 -1: X=0.67554000 Y=0.17554000 Z=0.32446000 -1: X=0.32446000 Y=0.67554000 Z=0.17554000 -1: X=0.17554000 Y=0.32446000 Z=0.67554000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.57647000 Y=0.57647000 Z=0.57647000 MULT= 4 ISPLIT= 4 -2: X=0.92353000 Y=0.42353000 Z=0.07647000 -2: X=0.07647000 Y=0.92353000 Z=0.42353000 -2: X=0.42353000 Y=0.07647000 Z=0.92353000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.06710000 Y=0.06710000 Z=0.06710000 MULT= 4 ISPLIT= 4 -3: X=0.43290000 Y=0.93290000 Z=0.56710000 -3: X=0.56710000 Y=0.43290000 Z=0.93290000 -3: X=0.93290000 Y=0.56710000 Z=0.43290000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.28665000 Y=0.28665000 Z=0.28665000 MULT= 4 ISPLIT= 4 -4: X=0.21335000 Y=0.71335000 Z=0.78665000 -4: X=0.78665000 Y=0.21335000 Z=0.71335000 -4: X=0.71335000 Y=0.78665000 Z=0.21335000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.02304000 Y=0.24986000 Z=0.36719000 MULT=12 ISPLIT= 8 -5: X=0.47696000 Y=0.75014000 Z=0.86719000 -5: X=0.52304000 Y=0.25014000 Z=0.63281000 -5: X=0.36719000 Y=0.02304000 Z=0.24986000 -5: X=0.97696000 Y=0.74986000 Z=0.13281000 -5: X=0.13281000 Y=0.97696000 Z=0.74986000 -5: X=0.86719000 Y=0.47696000 Z=0.75014000 -5: X=0.63281000 Y=0.52304000 Z=0.25014000 -5: X=0.24986000 Y=0.36719000 Z=0.02304000 -5: X=0.25014000 Y=0.63281000 Z=0.52304000 -5: X=0.74986000 Y=0.13281000 Z=0.97696000 -5: X=0.75014000 Y=0.86719000 Z=0.47696000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000