P LATTICE,NONEQUIV.ATOMS 8 198 P213 MODE OF CALC=RELA unit=bohr 20.473293 20.473293 20.473293 90.000000 90.000000 90.000000 ATOM -1: X=0.07200000 Y=0.39700000 Z=0.27200000 MULT=12 ISPLIT= 8 -1: X=0.42800000 Y=0.60300000 Z=0.77200000 -1: X=0.57200000 Y=0.10300000 Z=0.72800000 -1: X=0.27200000 Y=0.07200000 Z=0.39700000 -1: X=0.92800000 Y=0.89700000 Z=0.22800000 -1: X=0.22800000 Y=0.92800000 Z=0.89700000 -1: X=0.77200000 Y=0.42800000 Z=0.60300000 -1: X=0.72800000 Y=0.57200000 Z=0.10300000 -1: X=0.39700000 Y=0.27200000 Z=0.07200000 -1: X=0.10300000 Y=0.72800000 Z=0.57200000 -1: X=0.89700000 Y=0.22800000 Z=0.92800000 -1: X=0.60300000 Y=0.77200000 Z=0.42800000 Ag NPT= 781 R0=.000010000 RMT= 2.42 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.22500000 Y=0.48100000 Z=0.49000000 MULT=12 ISPLIT= 8 -2: X=0.27500000 Y=0.51900000 Z=0.99000000 -2: X=0.72500000 Y=0.01900000 Z=0.51000000 -2: X=0.49000000 Y=0.22500000 Z=0.48100000 -2: X=0.77500000 Y=0.98100000 Z=0.01000000 -2: X=0.01000000 Y=0.77500000 Z=0.98100000 -2: X=0.99000000 Y=0.27500000 Z=0.51900000 -2: X=0.51000000 Y=0.72500000 Z=0.01900000 -2: X=0.48100000 Y=0.49000000 Z=0.22500000 -2: X=0.01900000 Y=0.51000000 Z=0.72500000 -2: X=0.98100000 Y=0.01000000 Z=0.77500000 -2: X=0.51900000 Y=0.99000000 Z=0.27500000 Ag NPT= 781 R0=.000010000 RMT= 2.42 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.15100000 Y=0.15100000 Z=0.15100000 MULT= 4 ISPLIT= 4 -3: X=0.34900000 Y=0.84900000 Z=0.65100000 -3: X=0.65100000 Y=0.34900000 Z=0.84900000 -3: X=0.84900000 Y=0.65100000 Z=0.34900000 Ag NPT= 781 R0=.000010000 RMT= 2.42 Z: 47.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.74800000 Y=0.74800000 Z=0.74800000 MULT= 4 ISPLIT= 4 -4: X=0.75200000 Y=0.25200000 Z=0.24800000 -4: X=0.24800000 Y=0.75200000 Z=0.25200000 -4: X=0.25200000 Y=0.24800000 Z=0.75200000 As NPT= 781 R0=.000050000 RMT= 2.10 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.62800000 Y=0.62800000 Z=0.62800000 MULT= 4 ISPLIT= 4 -5: X=0.87200000 Y=0.37200000 Z=0.12800000 -5: X=0.12800000 Y=0.87200000 Z=0.37200000 -5: X=0.37200000 Y=0.12800000 Z=0.87200000 Se NPT= 781 R0=.000050000 RMT= 2.10 Z: 34.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -6: X=0.12400000 Y=0.62700000 Z=0.14500000 MULT=12 ISPLIT= 8 -6: X=0.37600000 Y=0.37300000 Z=0.64500000 -6: X=0.62400000 Y=0.87300000 Z=0.85500000 -6: X=0.14500000 Y=0.12400000 Z=0.62700000 -6: X=0.87600000 Y=0.12700000 Z=0.35500000 -6: X=0.35500000 Y=0.87600000 Z=0.12700000 -6: X=0.64500000 Y=0.37600000 Z=0.37300000 -6: X=0.85500000 Y=0.62400000 Z=0.87300000 -6: X=0.62700000 Y=0.14500000 Z=0.12400000 -6: X=0.87300000 Y=0.85500000 Z=0.62400000 -6: X=0.12700000 Y=0.35500000 Z=0.87600000 -6: X=0.37300000 Y=0.64500000 Z=0.37600000 Se NPT= 781 R0=.000050000 RMT= 2.10 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.28600000 Y=0.28600000 Z=0.28600000 MULT= 4 ISPLIT= 4 -7: X=0.21400000 Y=0.71400000 Z=0.78600000 -7: X=0.78600000 Y=0.21400000 Z=0.71400000 -7: X=0.71400000 Y=0.78600000 Z=0.21400000 Se NPT= 781 R0=.000050000 RMT= 2.10 Z: 34.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -8: X=0.01700000 Y=0.01700000 Z=0.01700000 MULT= 4 ISPLIT= 4 -8: X=0.48300000 Y=0.98300000 Z=0.51700000 -8: X=0.51700000 Y=0.48300000 Z=0.98300000 -8: X=0.98300000 Y=0.51700000 Z=0.48300000 Se NPT= 781 R0=.000050000 RMT= 2.10 Z: 34.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503