P LATTICE,NONEQUIV.ATOMS 18 29 Pca21 MODE OF CALC=RELA unit=bohr 33.765627 9.323909 25.371463 90.000000 90.000000 90.000000 ATOM -1: X=0.38599000 Y=0.47656000 Z=0.08463000 MULT= 4 ISPLIT= 8 -1: X=0.61401000 Y=0.52344000 Z=0.58463000 -1: X=0.11401000 Y=0.47656000 Z=0.58463000 -1: X=0.88599000 Y=0.52344000 Z=0.08463000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.90539000 Y=0.00524000 Z=0.40238000 MULT= 4 ISPLIT= 8 -2: X=0.09461000 Y=0.99476000 Z=0.90238000 -2: X=0.59461000 Y=0.00524000 Z=0.90238000 -2: X=0.40539000 Y=0.99476000 Z=0.40238000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.15550000 Y=0.14335000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.84450000 Y=0.85665000 Z=0.75000000 -3: X=0.34450000 Y=0.14335000 Z=0.75000000 -3: X=0.65550000 Y=0.85665000 Z=0.25000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25290000 Y=0.10630000 Z=0.00160000 MULT= 4 ISPLIT= 8 -4: X=0.74710000 Y=0.89370000 Z=0.50160000 -4: X=0.24710000 Y=0.10630000 Z=0.50160000 -4: X=0.75290000 Y=0.89370000 Z=0.00160000 N NPT= 781 R0=.000100000 RMT= 0.98 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=0.03300000 Y=0.59640000 Z=0.35750000 MULT= 4 ISPLIT= 8 -5: X=0.96700000 Y=0.40360000 Z=0.85750000 -5: X=0.46700000 Y=0.59640000 Z=0.85750000 -5: X=0.53300000 Y=0.40360000 Z=0.35750000 N NPT= 781 R0=.000100000 RMT= 0.98 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 -6: X=0.28060000 Y=0.55130000 Z=0.29450000 MULT= 4 ISPLIT= 8 -6: X=0.71940000 Y=0.44870000 Z=0.79450000 -6: X=0.21940000 Y=0.55130000 Z=0.79450000 -6: X=0.78060000 Y=0.44870000 Z=0.29450000 N NPT= 781 R0=.000100000 RMT= 0.98 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 -7: X=0.00060000 Y=0.00550000 Z=0.15460000 MULT= 4 ISPLIT= 8 -7: X=0.99940000 Y=0.99450000 Z=0.65460000 -7: X=0.49940000 Y=0.00550000 Z=0.65460000 -7: X=0.50060000 Y=0.99450000 Z=0.15460000 N NPT= 781 R0=.000100000 RMT= 0.98 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 -8: X=0.12910000 Y=0.59090000 Z=0.06430000 MULT= 4 ISPLIT= 8 -8: X=0.87090000 Y=0.40910000 Z=0.56430000 -8: X=0.37090000 Y=0.59090000 Z=0.56430000 -8: X=0.62910000 Y=0.40910000 Z=0.06430000 N NPT= 781 R0=.000100000 RMT= 0.98 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 -9: X=0.26090000 Y=0.15180000 Z=0.09680000 MULT= 4 ISPLIT= 8 -9: X=0.73910000 Y=0.84820000 Z=0.59680000 -9: X=0.23910000 Y=0.15180000 Z=0.59680000 -9: X=0.76090000 Y=0.84820000 Z=0.09680000 O NPT= 781 R0=.000100000 RMT= 1.03 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=0.19300000 Y=0.16600000 Z=0.44800000 MULT= 4 ISPLIT= 8 -10: X=0.80700000 Y=0.83400000 Z=0.94800000 -10: X=0.30700000 Y=0.16600000 Z=0.94800000 -10: X=0.69300000 Y=0.83400000 Z=0.44800000 O NPT= 781 R0=.000100000 RMT= 1.03 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=0.02270000 Y=0.34800000 Z=0.35540000 MULT= 4 ISPLIT= 8 -11: X=0.97730000 Y=0.65200000 Z=0.85540000 -11: X=0.47730000 Y=0.34800000 Z=0.85540000 -11: X=0.52270000 Y=0.65200000 Z=0.35540000 O NPT= 781 R0=.000100000 RMT= 1.03 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=0.59350000 Y=0.32120000 Z=0.33660000 MULT= 4 ISPLIT= 8 -12: X=0.40650000 Y=0.67880000 Z=0.83660000 -12: X=0.90650000 Y=0.32120000 Z=0.83660000 -12: X=0.09350000 Y=0.67880000 Z=0.33660000 O NPT= 781 R0=.000100000 RMT= 1.03 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=0.33970000 Y=0.45800000 Z=0.31520000 MULT= 4 ISPLIT= 8 -13: X=0.66030000 Y=0.54200000 Z=0.81520000 -13: X=0.16030000 Y=0.45800000 Z=0.81520000 -13: X=0.83970000 Y=0.54200000 Z=0.31520000 O NPT= 781 R0=.000100000 RMT= 1.03 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=0.77350000 Y=0.20080000 Z=0.29690000 MULT= 4 ISPLIT= 8 -14: X=0.22650000 Y=0.79920000 Z=0.79690000 -14: X=0.72650000 Y=0.20080000 Z=0.79690000 -14: X=0.27350000 Y=0.79920000 Z=0.29690000 O NPT= 781 R0=.000100000 RMT= 1.03 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=0.44510000 Y=0.05080000 Z=0.20340000 MULT= 4 ISPLIT= 8 -15: X=0.55490000 Y=0.94920000 Z=0.70340000 -15: X=0.05490000 Y=0.05080000 Z=0.70340000 -15: X=0.94510000 Y=0.94920000 Z=0.20340000 O NPT= 781 R0=.000100000 RMT= 1.03 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 -16: X=0.49210000 Y=0.04850000 Z=0.06440000 MULT= 4 ISPLIT= 8 -16: X=0.50790000 Y=0.95150000 Z=0.56440000 -16: X=0.00790000 Y=0.04850000 Z=0.56440000 -16: X=0.99210000 Y=0.95150000 Z=0.06440000 O NPT= 781 R0=.000100000 RMT= 1.03 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 -17: X=0.64950000 Y=0.29770000 Z=0.13290000 MULT= 4 ISPLIT= 8 -17: X=0.35050000 Y=0.70230000 Z=0.63290000 -17: X=0.85050000 Y=0.29770000 Z=0.63290000 -17: X=0.14950000 Y=0.70230000 Z=0.13290000 O NPT= 781 R0=.000100000 RMT= 1.03 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 -18: X=0.10410000 Y=0.40710000 Z=0.03850000 MULT= 4 ISPLIT= 8 -18: X=0.89590000 Y=0.59290000 Z=0.53850000 -18: X=0.39590000 Y=0.40710000 Z=0.53850000 -18: X=0.60410000 Y=0.59290000 Z=0.03850000 O NPT= 781 R0=.000100000 RMT= 1.03 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000