P LATTICE,NONEQUIV.ATOMS 3 29 Pca21 MODE OF CALC=RELA unit=bohr 11.003875 11.066236 11.138046 90.000000 90.000000 90.000000 ATOM -1: X=0.50900000 Y=0.25800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.49100000 Y=0.74200000 Z=0.50000000 -1: X=0.99100000 Y=0.25800000 Z=0.50000000 -1: X=0.00900000 Y=0.74200000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.44 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11700000 Y=0.13600000 Z=0.11700000 MULT= 4 ISPLIT= 8 -2: X=0.88300000 Y=0.86400000 Z=0.61700000 -2: X=0.38300000 Y=0.13600000 Z=0.61700000 -2: X=0.61700000 Y=0.86400000 Z=0.11700000 Ge NPT= 781 R0=.000050000 RMT= 2.21 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=0.12000000 Y=0.62400000 Z=0.38200000 MULT= 4 ISPLIT= 8 -3: X=0.88000000 Y=0.37600000 Z=0.88200000 -3: X=0.38000000 Y=0.62400000 Z=0.88200000 -3: X=0.62000000 Y=0.37600000 Z=0.38200000 S NPT= 781 R0=.000100000 RMT= 1.95 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000