P LATTICE,NONEQUIV.ATOMS 10 29 Pca21 MODE OF CALC=RELA unit=bohr 34.861668 8.408336 8.089162 90.000000 90.000000 90.000000 ATOM -1: X=0.66206000 Y=0.15740000 Z=0.29760000 MULT= 4 ISPLIT= 8 -1: X=0.33794000 Y=0.84260000 Z=0.79760000 -1: X=0.83794000 Y=0.15740000 Z=0.79760000 -1: X=0.16206000 Y=0.84260000 Z=0.29760000 Bi NPT= 781 R0=.000005000 RMT= 2.33 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.28830000 Y=0.68980000 Z=0.34220000 MULT= 4 ISPLIT= 8 -2: X=0.71170000 Y=0.31020000 Z=0.84220000 -2: X=0.21170000 Y=0.68980000 Z=0.84220000 -2: X=0.78830000 Y=0.31020000 Z=0.34220000 O NPT= 781 R0=.000100000 RMT= 1.42 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 -3: X=0.43940000 Y=0.63890000 Z=0.43050000 MULT= 4 ISPLIT= 8 -3: X=0.56060000 Y=0.36110000 Z=0.93050000 -3: X=0.06060000 Y=0.63890000 Z=0.93050000 -3: X=0.93940000 Y=0.36110000 Z=0.43050000 O NPT= 781 R0=.000100000 RMT= 1.42 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 -4: X=0.35430000 Y=0.24030000 Z=0.46620000 MULT= 4 ISPLIT= 8 -4: X=0.64570000 Y=0.75970000 Z=0.96620000 -4: X=0.14570000 Y=0.24030000 Z=0.96620000 -4: X=0.85430000 Y=0.75970000 Z=0.46620000 O NPT= 781 R0=.000100000 RMT= 1.42 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 -5: X=0.27579000 Y=0.25130000 Z=0.01330000 MULT= 4 ISPLIT= 8 -5: X=0.72421000 Y=0.74870000 Z=0.51330000 -5: X=0.22421000 Y=0.25130000 Z=0.51330000 -5: X=0.77579000 Y=0.74870000 Z=0.01330000 O NPT= 781 R0=.000100000 RMT= 1.42 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=0.43210000 Y=0.26390000 Z=0.02470000 MULT= 4 ISPLIT= 8 -6: X=0.56790000 Y=0.73610000 Z=0.52470000 -6: X=0.06790000 Y=0.26390000 Z=0.52470000 -6: X=0.93210000 Y=0.73610000 Z=0.02470000 O NPT= 781 R0=.000100000 RMT= 1.42 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=0.01790000 Y=0.12950000 Z=0.02740000 MULT= 4 ISPLIT= 8 -7: X=0.98210000 Y=0.87050000 Z=0.52740000 -7: X=0.48210000 Y=0.12950000 Z=0.52740000 -7: X=0.51790000 Y=0.87050000 Z=0.02740000 O NPT= 781 R0=.000100000 RMT= 1.42 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=0.28710000 Y=0.36310000 Z=0.33220000 MULT= 4 ISPLIT= 8 -8: X=0.71290000 Y=0.63690000 Z=0.83220000 -8: X=0.21290000 Y=0.36310000 Z=0.83220000 -8: X=0.78710000 Y=0.63690000 Z=0.33220000 B NPT= 781 R0=.000100000 RMT= 1.22 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.42770000 Y=0.32700000 Z=0.35440000 MULT= 4 ISPLIT= 8 -9: X=0.57230000 Y=0.67300000 Z=0.85440000 -9: X=0.07230000 Y=0.32700000 Z=0.85440000 -9: X=0.92770000 Y=0.67300000 Z=0.35440000 B NPT= 781 R0=.000100000 RMT= 1.22 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00230000 Y=0.17590000 Z=0.38560000 MULT= 4 ISPLIT= 8 -10: X=0.99770000 Y=0.82410000 Z=0.88560000 -10: X=0.49770000 Y=0.17590000 Z=0.88560000 -10: X=0.50230000 Y=0.82410000 Z=0.38560000 B NPT= 781 R0=.000100000 RMT= 1.22 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000