P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 21.586342 12.190623 9.953188 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.24 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=0.27790000 Y=0.25000000 Z=0.00257000 MULT= 4 ISPLIT= 8 -2: X=0.72210000 Y=0.75000000 Z=0.99743000 -2: X=0.77790000 Y=0.25000000 Z=0.49743000 -2: X=0.22210000 Y=0.75000000 Z=0.50257000 Y NPT= 781 R0=.000010000 RMT= 2.19 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.09690000 Y=0.25000000 Z=0.44379000 MULT= 4 ISPLIT= 8 -3: X=0.90310000 Y=0.75000000 Z=0.55621000 -3: X=0.59690000 Y=0.25000000 Z=0.05621000 -3: X=0.40310000 Y=0.75000000 Z=0.94379000 Ge NPT= 781 R0=.000050000 RMT= 1.70 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.11090000 Y=0.25000000 Z=0.76960000 MULT= 4 ISPLIT= 8 -4: X=0.88910000 Y=0.75000000 Z=0.23040000 -4: X=0.61090000 Y=0.25000000 Z=0.73040000 -4: X=0.38910000 Y=0.75000000 Z=0.26960000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.45570000 Y=0.25000000 Z=0.17400000 MULT= 4 ISPLIT= 8 -5: X=0.54430000 Y=0.75000000 Z=0.82600000 -5: X=0.95570000 Y=0.25000000 Z=0.32600000 -5: X=0.04430000 Y=0.75000000 Z=0.67400000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.17300000 Y=0.04300000 Z=0.29130000 MULT= 8 ISPLIT= 8 -6: X=0.82700000 Y=0.95700000 Z=0.70870000 -6: X=0.67300000 Y=0.04300000 Z=0.20870000 -6: X=0.32700000 Y=0.95700000 Z=0.79130000 -6: X=0.32700000 Y=0.54300000 Z=0.79130000 -6: X=0.67300000 Y=0.45700000 Z=0.20870000 -6: X=0.82700000 Y=0.54300000 Z=0.70870000 -6: X=0.17300000 Y=0.45700000 Z=0.29130000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000