P LATTICE,NONEQUIV.ATOMS 11 113 P-421m MODE OF CALC=RELA unit=bohr 18.179165 18.179165 15.363473 90.000000 90.000000 90.000000 ATOM -1: X=0.19300000 Y=0.69300000 Z=0.86460000 MULT= 4 ISPLIT=15 -1: X=0.69300000 Y=0.80700000 Z=0.13540000 -1: X=0.80700000 Y=0.30700000 Z=0.86460000 -1: X=0.30700000 Y=0.19300000 Z=0.13540000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.36850000 MULT= 2 ISPLIT=15 -2: X=0.50000000 Y=0.00000000 Z=0.63150000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT=15 -3: X=0.50000000 Y=0.50000000 Z=0.50000000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.67000000 Y=0.17000000 Z=0.25200000 MULT= 4 ISPLIT=15 -4: X=0.17000000 Y=0.33000000 Z=0.74800000 -4: X=0.33000000 Y=0.83000000 Z=0.25200000 -4: X=0.83000000 Y=0.67000000 Z=0.74800000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -5: X=0.50000000 Y=0.50000000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.72700000 Y=0.22700000 Z=0.69800000 MULT= 4 ISPLIT=15 -6: X=0.22700000 Y=0.27300000 Z=0.30200000 -6: X=0.27300000 Y=0.77300000 Z=0.69800000 -6: X=0.77300000 Y=0.72700000 Z=0.30200000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -7: X=0.11300000 Y=0.61300000 Z=0.03100000 MULT= 4 ISPLIT=15 -7: X=0.61300000 Y=0.88700000 Z=0.96900000 -7: X=0.88700000 Y=0.38700000 Z=0.03100000 -7: X=0.38700000 Y=0.11300000 Z=0.96900000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -8: X=0.52200000 Y=0.20500000 Z=0.30000000 MULT= 8 ISPLIT=15 -8: X=0.20500000 Y=0.47800000 Z=0.70000000 -8: X=0.02200000 Y=0.29500000 Z=0.70000000 -8: X=0.47800000 Y=0.79500000 Z=0.30000000 -8: X=0.29500000 Y=0.97800000 Z=0.30000000 -8: X=0.79500000 Y=0.52200000 Z=0.70000000 -8: X=0.97800000 Y=0.70500000 Z=0.70000000 -8: X=0.70500000 Y=0.02200000 Z=0.30000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -9: X=0.67300000 Y=0.17300000 Z=0.06800000 MULT= 4 ISPLIT=15 -9: X=0.17300000 Y=0.32700000 Z=0.93200000 -9: X=0.32700000 Y=0.82700000 Z=0.06800000 -9: X=0.82700000 Y=0.67300000 Z=0.93200000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -10: X=0.22500000 Y=0.72500000 Z=0.31500000 MULT= 4 ISPLIT=15 -10: X=0.72500000 Y=0.77500000 Z=0.68500000 -10: X=0.77500000 Y=0.27500000 Z=0.31500000 -10: X=0.27500000 Y=0.22500000 Z=0.68500000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -11: X=0.08200000 Y=0.09600000 Z=0.11000000 MULT= 8 ISPLIT=15 -11: X=0.09600000 Y=0.91800000 Z=0.89000000 -11: X=0.58200000 Y=0.40400000 Z=0.89000000 -11: X=0.91800000 Y=0.90400000 Z=0.11000000 -11: X=0.40400000 Y=0.41800000 Z=0.11000000 -11: X=0.90400000 Y=0.08200000 Z=0.89000000 -11: X=0.41800000 Y=0.59600000 Z=0.89000000 -11: X=0.59600000 Y=0.58200000 Z=0.11000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000