P LATTICE,NONEQUIV.ATOMS 6 213 P4132 MODE OF CALC=RELA unit=bohr 19.630475 19.630475 19.630475 90.000000 90.000000 90.000000 ATOM -1: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 4 ISPLIT= 4 -1: X=0.87500000 Y=0.12500000 Z=0.62500000 -1: X=0.12500000 Y=0.62500000 Z=0.87500000 -1: X=0.62500000 Y=0.87500000 Z=0.12500000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.75170000 Y=0.75170000 Z=0.75170000 MULT= 8 ISPLIT= 4 -2: X=0.49830000 Y=0.50170000 Z=0.00170000 -2: X=0.25170000 Y=0.74830000 Z=0.24830000 -2: X=0.74830000 Y=0.24830000 Z=0.25170000 -2: X=0.50170000 Y=0.00170000 Z=0.49830000 -2: X=0.00170000 Y=0.49830000 Z=0.50170000 -2: X=0.24830000 Y=0.25170000 Z=0.74830000 -2: X=0.99830000 Y=0.99830000 Z=0.99830000 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=0.07320000 Y=0.21830000 Z=0.30270000 MULT=24 ISPLIT= 8 -3: X=0.03170000 Y=0.82320000 Z=0.55270000 -3: X=0.57320000 Y=0.28170000 Z=0.69730000 -3: X=0.30270000 Y=0.07320000 Z=0.21830000 -3: X=0.42680000 Y=0.78170000 Z=0.80270000 -3: X=0.96830000 Y=0.32320000 Z=0.94730000 -3: X=0.17680000 Y=0.05270000 Z=0.46830000 -3: X=0.46830000 Y=0.17680000 Z=0.05270000 -3: X=0.92680000 Y=0.71830000 Z=0.19730000 -3: X=0.19730000 Y=0.92680000 Z=0.71830000 -3: X=0.53170000 Y=0.67680000 Z=0.44730000 -3: X=0.32320000 Y=0.94730000 Z=0.96830000 -3: X=0.80270000 Y=0.42680000 Z=0.78170000 -3: X=0.82320000 Y=0.55270000 Z=0.03170000 -3: X=0.69730000 Y=0.57320000 Z=0.28170000 -3: X=0.67680000 Y=0.44730000 Z=0.53170000 -3: X=0.55270000 Y=0.03170000 Z=0.82320000 -3: X=0.21830000 Y=0.30270000 Z=0.07320000 -3: X=0.94730000 Y=0.96830000 Z=0.32320000 -3: X=0.28170000 Y=0.69730000 Z=0.57320000 -3: X=0.05270000 Y=0.46830000 Z=0.17680000 -3: X=0.78170000 Y=0.80270000 Z=0.42680000 -3: X=0.44730000 Y=0.53170000 Z=0.67680000 -3: X=0.71830000 Y=0.19730000 Z=0.92680000 P NPT= 781 R0=.000100000 RMT= 1.44 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.01800000 Y=0.35800000 Z=0.28170000 MULT=24 ISPLIT= 8 -4: X=0.89200000 Y=0.76800000 Z=0.53170000 -4: X=0.51800000 Y=0.14200000 Z=0.71830000 -4: X=0.28170000 Y=0.01800000 Z=0.35800000 -4: X=0.48200000 Y=0.64200000 Z=0.78170000 -4: X=0.10800000 Y=0.26800000 Z=0.96830000 -4: X=0.23200000 Y=0.03170000 Z=0.60800000 -4: X=0.60800000 Y=0.23200000 Z=0.03170000 -4: X=0.98200000 Y=0.85800000 Z=0.21830000 -4: X=0.21830000 Y=0.98200000 Z=0.85800000 -4: X=0.39200000 Y=0.73200000 Z=0.46830000 -4: X=0.26800000 Y=0.96830000 Z=0.10800000 -4: X=0.78170000 Y=0.48200000 Z=0.64200000 -4: X=0.76800000 Y=0.53170000 Z=0.89200000 -4: X=0.71830000 Y=0.51800000 Z=0.14200000 -4: X=0.73200000 Y=0.46830000 Z=0.39200000 -4: X=0.53170000 Y=0.89200000 Z=0.76800000 -4: X=0.35800000 Y=0.28170000 Z=0.01800000 -4: X=0.96830000 Y=0.10800000 Z=0.26800000 -4: X=0.14200000 Y=0.71830000 Z=0.51800000 -4: X=0.03170000 Y=0.60800000 Z=0.23200000 -4: X=0.64200000 Y=0.78170000 Z=0.48200000 -4: X=0.46830000 Y=0.39200000 Z=0.73200000 -4: X=0.85800000 Y=0.21830000 Z=0.98200000 N NPT= 781 R0=.000100000 RMT= 1.52 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12500000 Y=0.19590000 Z=0.44590000 MULT=12 ISPLIT= 8 -5: X=0.05410000 Y=0.87500000 Z=0.69590000 -5: X=0.62500000 Y=0.30410000 Z=0.55410000 -5: X=0.44590000 Y=0.12500000 Z=0.19590000 -5: X=0.37500000 Y=0.80410000 Z=0.94590000 -5: X=0.94590000 Y=0.37500000 Z=0.80410000 -5: X=0.87500000 Y=0.69590000 Z=0.05410000 -5: X=0.55410000 Y=0.62500000 Z=0.30410000 -5: X=0.69590000 Y=0.05410000 Z=0.87500000 -5: X=0.19590000 Y=0.44590000 Z=0.12500000 -5: X=0.80410000 Y=0.94590000 Z=0.37500000 -5: X=0.30410000 Y=0.55410000 Z=0.62500000 N NPT= 781 R0=.000100000 RMT= 1.52 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 ATOM -6: X=0.20320000 Y=0.20320000 Z=0.20320000 MULT= 8 ISPLIT= 4 -6: X=0.04680000 Y=0.95320000 Z=0.45320000 -6: X=0.70320000 Y=0.29680000 Z=0.79680000 -6: X=0.29680000 Y=0.79680000 Z=0.70320000 -6: X=0.95320000 Y=0.45320000 Z=0.04680000 -6: X=0.45320000 Y=0.04680000 Z=0.95320000 -6: X=0.79680000 Y=0.70320000 Z=0.29680000 -6: X=0.54680000 Y=0.54680000 Z=0.54680000 N NPT= 781 R0=.000100000 RMT= 1.52 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503