P LATTICE,NONEQUIV.ATOMS 4 29 Pca21 MODE OF CALC=RELA unit=bohr 10.842493 15.218909 9.859268 90.000000 90.000000 90.000000 ATOM -1: X=0.05600000 Y=0.64500000 Z=0.01700000 MULT= 4 ISPLIT= 8 -1: X=0.94400000 Y=0.35500000 Z=0.51700000 -1: X=0.44400000 Y=0.64500000 Z=0.51700000 -1: X=0.55600000 Y=0.35500000 Z=0.01700000 K NPT= 781 R0=.000050000 RMT= 2.47 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.09300000 Y=0.09600000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.90700000 Y=0.90400000 Z=0.50000000 -2: X=0.40700000 Y=0.09600000 Z=0.50000000 -2: X=0.59300000 Y=0.90400000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 1.74 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=0.02900000 Y=0.31000000 Z=0.02600000 MULT= 4 ISPLIT= 8 -3: X=0.97100000 Y=0.69000000 Z=0.52600000 -3: X=0.47100000 Y=0.31000000 Z=0.52600000 -3: X=0.52900000 Y=0.69000000 Z=0.02600000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.37300000 Y=0.04300000 Z=0.14900000 MULT= 4 ISPLIT= 8 -4: X=0.62700000 Y=0.95700000 Z=0.64900000 -4: X=0.12700000 Y=0.04300000 Z=0.64900000 -4: X=0.87300000 Y=0.95700000 Z=0.14900000 N NPT= 781 R0=.000100000 RMT= 1.59 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000