P LATTICE,NONEQUIV.ATOMS 10 29 Pca21 MODE OF CALC=RELA unit=bohr 10.489870 10.382155 29.217056 90.000000 90.000000 90.000000 ATOM -1: X=0.71490000 Y=0.24380000 Z=0.12040000 MULT= 4 ISPLIT= 8 -1: X=0.28510000 Y=0.75620000 Z=0.62040000 -1: X=0.78510000 Y=0.24380000 Z=0.62040000 -1: X=0.21490000 Y=0.75620000 Z=0.12040000 Na NPT= 781 R0=.000100000 RMT= 2.18 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 -2: X=0.27320000 Y=0.75850000 Z=0.37280000 MULT= 4 ISPLIT= 8 -2: X=0.72680000 Y=0.24150000 Z=0.87280000 -2: X=0.22680000 Y=0.75850000 Z=0.87280000 -2: X=0.77320000 Y=0.24150000 Z=0.37280000 Na NPT= 781 R0=.000100000 RMT= 2.18 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 -3: X=0.22320000 Y=0.25650000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.77680000 Y=0.74350000 Z=0.50000000 -3: X=0.27680000 Y=0.25650000 Z=0.50000000 -3: X=0.72320000 Y=0.74350000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 1.61 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.22920000 Y=0.25400000 Z=0.25020000 MULT= 4 ISPLIT= 8 -4: X=0.77080000 Y=0.74600000 Z=0.75020000 -4: X=0.27080000 Y=0.25400000 Z=0.75020000 -4: X=0.72920000 Y=0.74600000 Z=0.25020000 Nb NPT= 781 R0=.000010000 RMT= 1.61 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.05060000 Y=0.54100000 Z=0.00540000 MULT= 4 ISPLIT= 8 -5: X=0.94940000 Y=0.45900000 Z=0.50540000 -5: X=0.44940000 Y=0.54100000 Z=0.50540000 -5: X=0.55060000 Y=0.45900000 Z=0.00540000 O NPT= 781 R0=.000100000 RMT= 1.46 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 -6: X=0.51860000 Y=0.03270000 Z=0.48680000 MULT= 4 ISPLIT= 8 -6: X=0.48140000 Y=0.96730000 Z=0.98680000 -6: X=0.98140000 Y=0.03270000 Z=0.98680000 -6: X=0.01860000 Y=0.96730000 Z=0.48680000 O NPT= 781 R0=.000100000 RMT= 1.46 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=0.03580000 Y=0.03310000 Z=0.26450000 MULT= 4 ISPLIT= 8 -7: X=0.96420000 Y=0.96690000 Z=0.76450000 -7: X=0.46420000 Y=0.03310000 Z=0.76450000 -7: X=0.53580000 Y=0.96690000 Z=0.26450000 O NPT= 781 R0=.000100000 RMT= 1.46 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=0.46030000 Y=0.53640000 Z=0.22990000 MULT= 4 ISPLIT= 8 -8: X=0.53970000 Y=0.46360000 Z=0.72990000 -8: X=0.03970000 Y=0.53640000 Z=0.72990000 -8: X=0.96030000 Y=0.46360000 Z=0.22990000 O NPT= 781 R0=.000100000 RMT= 1.46 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=0.22620000 Y=0.31240000 Z=0.37270000 MULT= 4 ISPLIT= 8 -9: X=0.77380000 Y=0.68760000 Z=0.87270000 -9: X=0.27380000 Y=0.31240000 Z=0.87270000 -9: X=0.72620000 Y=0.68760000 Z=0.37270000 O NPT= 781 R0=.000100000 RMT= 1.46 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=0.26490000 Y=0.18710000 Z=0.12290000 MULT= 4 ISPLIT= 8 -10: X=0.73510000 Y=0.81290000 Z=0.62290000 -10: X=0.23510000 Y=0.18710000 Z=0.62290000 -10: X=0.76490000 Y=0.81290000 Z=0.12290000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000