P LATTICE,NONEQUIV.ATOMS 9 198 P213 MODE OF CALC=RELA unit=bohr 19.624806 19.624806 19.624806 90.000000 90.000000 90.000000 ATOM -1: X=0.56800000 Y=0.56800000 Z=0.56800000 MULT= 4 ISPLIT= 4 -1: X=0.93200000 Y=0.43200000 Z=0.06800000 -1: X=0.06800000 Y=0.93200000 Z=0.43200000 -1: X=0.43200000 Y=0.06800000 Z=0.93200000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.79600000 Y=0.79600000 Z=0.79600000 MULT= 4 ISPLIT= 4 -2: X=0.70400000 Y=0.20400000 Z=0.29600000 -2: X=0.29600000 Y=0.70400000 Z=0.20400000 -2: X=0.20400000 Y=0.29600000 Z=0.70400000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.07700000 Y=0.07700000 Z=0.07700000 MULT= 4 ISPLIT= 4 -3: X=0.42300000 Y=0.92300000 Z=0.57700000 -3: X=0.57700000 Y=0.42300000 Z=0.92300000 -3: X=0.92300000 Y=0.57700000 Z=0.42300000 Cd NPT= 781 R0=.000010000 RMT= 2.07 Z: 48.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.34200000 Y=0.34200000 Z=0.34200000 MULT= 4 ISPLIT= 4 -4: X=0.15800000 Y=0.65800000 Z=0.84200000 -4: X=0.84200000 Y=0.15800000 Z=0.65800000 -4: X=0.65800000 Y=0.84200000 Z=0.15800000 Cd NPT= 781 R0=.000010000 RMT= 2.07 Z: 48.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.03300000 Y=0.26800000 Z=0.37500000 MULT=12 ISPLIT= 8 -5: X=0.46700000 Y=0.73200000 Z=0.87500000 -5: X=0.53300000 Y=0.23200000 Z=0.62500000 -5: X=0.37500000 Y=0.03300000 Z=0.26800000 -5: X=0.96700000 Y=0.76800000 Z=0.12500000 -5: X=0.12500000 Y=0.96700000 Z=0.76800000 -5: X=0.87500000 Y=0.46700000 Z=0.73200000 -5: X=0.62500000 Y=0.53300000 Z=0.23200000 -5: X=0.26800000 Y=0.37500000 Z=0.03300000 -5: X=0.23200000 Y=0.62500000 Z=0.53300000 -5: X=0.76800000 Y=0.12500000 Z=0.96700000 -5: X=0.73200000 Y=0.87500000 Z=0.46700000 Be NPT= 781 R0=.000100000 RMT= 1.23 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00600000 Y=0.41400000 Z=0.33600000 MULT=12 ISPLIT= 8 -6: X=0.49400000 Y=0.58600000 Z=0.83600000 -6: X=0.50600000 Y=0.08600000 Z=0.66400000 -6: X=0.33600000 Y=0.00600000 Z=0.41400000 -6: X=0.99400000 Y=0.91400000 Z=0.16400000 -6: X=0.16400000 Y=0.99400000 Z=0.91400000 -6: X=0.83600000 Y=0.49400000 Z=0.58600000 -6: X=0.66400000 Y=0.50600000 Z=0.08600000 -6: X=0.41400000 Y=0.33600000 Z=0.00600000 -6: X=0.08600000 Y=0.66400000 Z=0.50600000 -6: X=0.91400000 Y=0.16400000 Z=0.99400000 -6: X=0.58600000 Y=0.83600000 Z=0.49400000 F NPT= 781 R0=.000100000 RMT= 1.50 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.02100000 Y=0.19100000 Z=0.24500000 MULT=12 ISPLIT= 8 -7: X=0.47900000 Y=0.80900000 Z=0.74500000 -7: X=0.52100000 Y=0.30900000 Z=0.75500000 -7: X=0.24500000 Y=0.02100000 Z=0.19100000 -7: X=0.97900000 Y=0.69100000 Z=0.25500000 -7: X=0.25500000 Y=0.97900000 Z=0.69100000 -7: X=0.74500000 Y=0.47900000 Z=0.80900000 -7: X=0.75500000 Y=0.52100000 Z=0.30900000 -7: X=0.19100000 Y=0.24500000 Z=0.02100000 -7: X=0.30900000 Y=0.75500000 Z=0.52100000 -7: X=0.69100000 Y=0.25500000 Z=0.97900000 -7: X=0.80900000 Y=0.74500000 Z=0.47900000 F NPT= 781 R0=.000100000 RMT= 1.50 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16100000 Y=0.25400000 Z=0.42900000 MULT=12 ISPLIT= 8 -8: X=0.33900000 Y=0.74600000 Z=0.92900000 -8: X=0.66100000 Y=0.24600000 Z=0.57100000 -8: X=0.42900000 Y=0.16100000 Z=0.25400000 -8: X=0.83900000 Y=0.75400000 Z=0.07100000 -8: X=0.07100000 Y=0.83900000 Z=0.75400000 -8: X=0.92900000 Y=0.33900000 Z=0.74600000 -8: X=0.57100000 Y=0.66100000 Z=0.24600000 -8: X=0.25400000 Y=0.42900000 Z=0.16100000 -8: X=0.24600000 Y=0.57100000 Z=0.66100000 -8: X=0.75400000 Y=0.07100000 Z=0.83900000 -8: X=0.74600000 Y=0.92900000 Z=0.33900000 F NPT= 781 R0=.000100000 RMT= 1.50 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.02900000 Y=0.05800000 Z=0.71500000 MULT=12 ISPLIT= 8 -9: X=0.47100000 Y=0.94200000 Z=0.21500000 -9: X=0.52900000 Y=0.44200000 Z=0.28500000 -9: X=0.71500000 Y=0.02900000 Z=0.05800000 -9: X=0.97100000 Y=0.55800000 Z=0.78500000 -9: X=0.78500000 Y=0.97100000 Z=0.55800000 -9: X=0.21500000 Y=0.47100000 Z=0.94200000 -9: X=0.28500000 Y=0.52900000 Z=0.44200000 -9: X=0.05800000 Y=0.71500000 Z=0.02900000 -9: X=0.44200000 Y=0.28500000 Z=0.52900000 -9: X=0.55800000 Y=0.78500000 Z=0.97100000 -9: X=0.94200000 Y=0.21500000 Z=0.47100000 F NPT= 781 R0=.000100000 RMT= 1.50 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000