P LATTICE,NONEQUIV.ATOMS 15 29 Pca21 MODE OF CALC=RELA unit=bohr 30.046646 8.849587 17.616027 90.000000 90.000000 90.000000 ATOM -1: X=0.59810000 Y=0.00860000 Z=0.00570000 MULT= 4 ISPLIT= 8 -1: X=0.40190000 Y=0.99140000 Z=0.50570000 -1: X=0.90190000 Y=0.00860000 Z=0.50570000 -1: X=0.09810000 Y=0.99140000 Z=0.00570000 Ge NPT= 781 R0=.000050000 RMT= 1.64 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.40480000 Y=0.00990000 Z=0.08810000 MULT= 4 ISPLIT= 8 -2: X=0.59520000 Y=0.99010000 Z=0.58810000 -2: X=0.09520000 Y=0.00990000 Z=0.58810000 -2: X=0.90480000 Y=0.99010000 Z=0.08810000 Ge NPT= 781 R0=.000050000 RMT= 1.64 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20640000 Y=0.00190000 Z=0.29910000 MULT= 4 ISPLIT= 8 -3: X=0.79360000 Y=0.99810000 Z=0.79910000 -3: X=0.29360000 Y=0.00190000 Z=0.79910000 -3: X=0.70640000 Y=0.99810000 Z=0.29910000 Ge NPT= 781 R0=.000050000 RMT= 1.64 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.34490000 Y=0.49960000 Z=0.29150000 MULT= 4 ISPLIT= 8 -4: X=0.65510000 Y=0.50040000 Z=0.79150000 -4: X=0.15510000 Y=0.49960000 Z=0.79150000 -4: X=0.84490000 Y=0.50040000 Z=0.29150000 Ge NPT= 781 R0=.000050000 RMT= 1.64 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.04530000 Y=0.52300000 Z=0.31680000 MULT= 4 ISPLIT= 8 -5: X=0.95470000 Y=0.47700000 Z=0.81680000 -5: X=0.45470000 Y=0.52300000 Z=0.81680000 -5: X=0.54530000 Y=0.47700000 Z=0.31680000 Na NPT= 781 R0=.000100000 RMT= 2.13 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.26610000 Y=0.45640000 Z=0.04200000 MULT= 4 ISPLIT= 8 -6: X=0.73390000 Y=0.54360000 Z=0.54200000 -6: X=0.23390000 Y=0.45640000 Z=0.54200000 -6: X=0.76610000 Y=0.54360000 Z=0.04200000 Li NPT= 781 R0=.000100000 RMT= 1.55 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.25870000 Y=0.71850000 Z=0.38720000 MULT= 4 ISPLIT= 8 -7: X=0.74130000 Y=0.28150000 Z=0.88720000 -7: X=0.24130000 Y=0.71850000 Z=0.88720000 -7: X=0.75870000 Y=0.28150000 Z=0.38720000 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 -8: X=0.14170000 Y=0.15920000 Z=0.42690000 MULT= 4 ISPLIT= 8 -8: X=0.85830000 Y=0.84080000 Z=0.92690000 -8: X=0.35830000 Y=0.15920000 Z=0.92690000 -8: X=0.64170000 Y=0.84080000 Z=0.42690000 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 -9: X=0.00640000 Y=0.16650000 Z=0.04560000 MULT= 4 ISPLIT= 8 -9: X=0.99360000 Y=0.83350000 Z=0.54560000 -9: X=0.49360000 Y=0.16650000 Z=0.54560000 -9: X=0.50640000 Y=0.83350000 Z=0.04560000 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 -10: X=0.33610000 Y=0.25310000 Z=0.45480000 MULT= 4 ISPLIT= 8 -10: X=0.66390000 Y=0.74690000 Z=0.95480000 -10: X=0.16390000 Y=0.25310000 Z=0.95480000 -10: X=0.83610000 Y=0.74690000 Z=0.45480000 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 -11: X=0.63550000 Y=0.14820000 Z=0.16670000 MULT= 4 ISPLIT= 8 -11: X=0.36450000 Y=0.85180000 Z=0.66670000 -11: X=0.86450000 Y=0.14820000 Z=0.66670000 -11: X=0.13550000 Y=0.85180000 Z=0.16670000 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 -12: X=0.42750000 Y=0.71890000 Z=0.38140000 MULT= 4 ISPLIT= 8 -12: X=0.57250000 Y=0.28110000 Z=0.88140000 -12: X=0.07250000 Y=0.71890000 Z=0.88140000 -12: X=0.92750000 Y=0.28110000 Z=0.38140000 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 -13: X=0.42910000 Y=0.27330000 Z=0.20000000 MULT= 4 ISPLIT= 8 -13: X=0.57090000 Y=0.72670000 Z=0.70000000 -13: X=0.07090000 Y=0.27330000 Z=0.70000000 -13: X=0.92910000 Y=0.72670000 Z=0.20000000 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 -14: X=0.26110000 Y=0.26550000 Z=0.21310000 MULT= 4 ISPLIT= 8 -14: X=0.73890000 Y=0.73450000 Z=0.71310000 -14: X=0.23890000 Y=0.26550000 Z=0.71310000 -14: X=0.76110000 Y=0.73450000 Z=0.21310000 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 -15: X=0.33630000 Y=0.71480000 Z=0.13050000 MULT= 4 ISPLIT= 8 -15: X=0.66370000 Y=0.28520000 Z=0.63050000 -15: X=0.16370000 Y=0.71480000 Z=0.63050000 -15: X=0.83630000 Y=0.28520000 Z=0.13050000 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