P LATTICE,NONEQUIV.ATOMS 5 198 P213 MODE OF CALC=RELA unit=bohr 18.468294 18.468294 18.468294 90.000000 90.000000 90.000000 ATOM -1: X=0.57190000 Y=0.57190000 Z=0.57190000 MULT= 4 ISPLIT= 4 -1: X=0.92810000 Y=0.42810000 Z=0.07190000 -1: X=0.07190000 Y=0.92810000 Z=0.42810000 -1: X=0.42810000 Y=0.07190000 Z=0.92810000 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=0.82220000 Y=0.82220000 Z=0.82220000 MULT= 4 ISPLIT= 4 -2: X=0.67780000 Y=0.17780000 Z=0.32220000 -2: X=0.32220000 Y=0.67780000 Z=0.17780000 -2: X=0.17780000 Y=0.32220000 Z=0.67780000 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=0.06370000 Y=0.06370000 Z=0.06370000 MULT= 4 ISPLIT= 4 -3: X=0.43630000 Y=0.93630000 Z=0.56370000 -3: X=0.56370000 Y=0.43630000 Z=0.93630000 -3: X=0.93630000 Y=0.56370000 Z=0.43630000 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=0.28547000 Y=0.28547000 Z=0.28547000 MULT= 4 ISPLIT= 4 -4: X=0.21453000 Y=0.71453000 Z=0.78547000 -4: X=0.78547000 Y=0.21453000 Z=0.71453000 -4: X=0.71453000 Y=0.78547000 Z=0.21453000 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=0.02640000 Y=0.25110000 Z=0.36090000 MULT=12 ISPLIT= 8 -5: X=0.47360000 Y=0.74890000 Z=0.86090000 -5: X=0.52640000 Y=0.24890000 Z=0.63910000 -5: X=0.36090000 Y=0.02640000 Z=0.25110000 -5: X=0.97360000 Y=0.75110000 Z=0.13910000 -5: X=0.13910000 Y=0.97360000 Z=0.75110000 -5: X=0.86090000 Y=0.47360000 Z=0.74890000 -5: X=0.63910000 Y=0.52640000 Z=0.24890000 -5: X=0.25110000 Y=0.36090000 Z=0.02640000 -5: X=0.24890000 Y=0.63910000 Z=0.52640000 -5: X=0.75110000 Y=0.13910000 Z=0.97360000 -5: X=0.74890000 Y=0.86090000 Z=0.47360000 Se NPT= 781 R0=.000050000 RMT= 2.37 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000