P LATTICE,NONEQUIV.ATOMS 7 198 P213 MODE OF CALC=RELA unit=bohr 17.289860 17.289860 17.289860 90.000000 90.000000 90.000000 ATOM -1: X=0.49890000 Y=0.49890000 Z=0.49890000 MULT= 4 ISPLIT= 4 -1: X=0.00110000 Y=0.50110000 Z=0.99890000 -1: X=0.99890000 Y=0.00110000 Z=0.50110000 -1: X=0.50110000 Y=0.99890000 Z=0.00110000 Zr NPT= 781 R0=.000010000 RMT= 2.01 Z: 40.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.15990000 Y=0.15990000 Z=0.15990000 MULT= 4 ISPLIT= 4 -2: X=0.34010000 Y=0.84010000 Z=0.65990000 -2: X=0.65990000 Y=0.34010000 Z=0.84010000 -2: X=0.84010000 Y=0.65990000 Z=0.34010000 W NPT= 781 R0=.000005000 RMT= 1.72 Z: 74.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.89940000 Y=0.89940000 Z=0.89940000 MULT= 4 ISPLIT= 4 -3: X=0.60060000 Y=0.10060000 Z=0.39940000 -3: X=0.39940000 Y=0.60060000 Z=0.10060000 -3: X=0.10060000 Y=0.39940000 Z=0.60060000 W NPT= 781 R0=.000005000 RMT= 1.72 Z: 74.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.05330000 Y=0.29450000 Z=0.06240000 MULT=12 ISPLIT= 8 -4: X=0.44670000 Y=0.70550000 Z=0.56240000 -4: X=0.55330000 Y=0.20550000 Z=0.93760000 -4: X=0.06240000 Y=0.05330000 Z=0.29450000 -4: X=0.94670000 Y=0.79450000 Z=0.43760000 -4: X=0.43760000 Y=0.94670000 Z=0.79450000 -4: X=0.56240000 Y=0.44670000 Z=0.70550000 -4: X=0.93760000 Y=0.55330000 Z=0.20550000 -4: X=0.29450000 Y=0.06240000 Z=0.05330000 -4: X=0.20550000 Y=0.93760000 Z=0.55330000 -4: X=0.79450000 Y=0.43760000 Z=0.94670000 -4: X=0.70550000 Y=0.56240000 Z=0.44670000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -5: X=0.05490000 Y=0.21230000 Z=0.56940000 MULT=12 ISPLIT= 8 -5: X=0.44510000 Y=0.78770000 Z=0.06940000 -5: X=0.55490000 Y=0.28770000 Z=0.43060000 -5: X=0.56940000 Y=0.05490000 Z=0.21230000 -5: X=0.94510000 Y=0.71230000 Z=0.93060000 -5: X=0.93060000 Y=0.94510000 Z=0.71230000 -5: X=0.06940000 Y=0.44510000 Z=0.78770000 -5: X=0.43060000 Y=0.55490000 Z=0.28770000 -5: X=0.21230000 Y=0.56940000 Z=0.05490000 -5: X=0.28770000 Y=0.43060000 Z=0.55490000 -5: X=0.71230000 Y=0.93060000 Z=0.94510000 -5: X=0.78770000 Y=0.06940000 Z=0.44510000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.00780000 Y=0.00780000 Z=0.00780000 MULT= 4 ISPLIT= 4 -6: X=0.49220000 Y=0.99220000 Z=0.50780000 -6: X=0.50780000 Y=0.49220000 Z=0.99220000 -6: X=0.99220000 Y=0.50780000 Z=0.49220000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -7: X=0.26770000 Y=0.26770000 Z=0.26770000 MULT= 4 ISPLIT= 4 -7: X=0.23230000 Y=0.73230000 Z=0.76770000 -7: X=0.76770000 Y=0.23230000 Z=0.73230000 -7: X=0.73230000 Y=0.76770000 Z=0.23230000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503