P LATTICE,NONEQUIV.ATOMS 8 62 Pnma MODE OF CALC=RELA unit=bohr 13.936730 42.258056 15.344576 90.000000 90.000000 90.000000 ATOM -1: X=0.01650000 Y=0.66317000 Z=0.17870000 MULT= 8 ISPLIT= 8 -1: X=0.98350000 Y=0.33683000 Z=0.82130000 -1: X=0.51650000 Y=0.66317000 Z=0.32130000 -1: X=0.48350000 Y=0.33683000 Z=0.67870000 -1: X=0.48350000 Y=0.16317000 Z=0.67870000 -1: X=0.51650000 Y=0.83683000 Z=0.32130000 -1: X=0.98350000 Y=0.16317000 Z=0.82130000 -1: X=0.01650000 Y=0.83683000 Z=0.17870000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14900000 Y=0.14271000 Z=0.31760000 MULT= 8 ISPLIT= 8 -2: X=0.85100000 Y=0.85729000 Z=0.68240000 -2: X=0.64900000 Y=0.14271000 Z=0.18240000 -2: X=0.35100000 Y=0.85729000 Z=0.81760000 -2: X=0.35100000 Y=0.64271000 Z=0.81760000 -2: X=0.64900000 Y=0.35729000 Z=0.18240000 -2: X=0.85100000 Y=0.64271000 Z=0.68240000 -2: X=0.14900000 Y=0.35729000 Z=0.31760000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33660000 Y=0.51890000 Z=0.17720000 MULT= 8 ISPLIT= 8 -3: X=0.66340000 Y=0.48110000 Z=0.82280000 -3: X=0.83660000 Y=0.51890000 Z=0.32280000 -3: X=0.16340000 Y=0.48110000 Z=0.67720000 -3: X=0.16340000 Y=0.01890000 Z=0.67720000 -3: X=0.83660000 Y=0.98110000 Z=0.32280000 -3: X=0.66340000 Y=0.01890000 Z=0.82280000 -3: X=0.33660000 Y=0.98110000 Z=0.17720000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.31620000 Y=0.25000000 Z=0.01810000 MULT= 4 ISPLIT= 8 -4: X=0.68380000 Y=0.75000000 Z=0.98190000 -4: X=0.81620000 Y=0.25000000 Z=0.48190000 -4: X=0.18380000 Y=0.75000000 Z=0.51810000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00260000 Y=0.05448000 Z=0.04090000 MULT= 8 ISPLIT= 8 -5: X=0.99740000 Y=0.94552000 Z=0.95910000 -5: X=0.50260000 Y=0.05448000 Z=0.45910000 -5: X=0.49740000 Y=0.94552000 Z=0.54090000 -5: X=0.49740000 Y=0.55448000 Z=0.54090000 -5: X=0.50260000 Y=0.44552000 Z=0.45910000 -5: X=0.99740000 Y=0.55448000 Z=0.95910000 -5: X=0.00260000 Y=0.44552000 Z=0.04090000 Ge NPT= 781 R0=.000050000 RMT= 2.37 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 -6: X=0.18350000 Y=0.59760000 Z=0.47140000 MULT= 8 ISPLIT= 8 -6: X=0.81650000 Y=0.40240000 Z=0.52860000 -6: X=0.68350000 Y=0.59760000 Z=0.02860000 -6: X=0.31650000 Y=0.40240000 Z=0.97140000 -6: X=0.31650000 Y=0.09760000 Z=0.97140000 -6: X=0.68350000 Y=0.90240000 Z=0.02860000 -6: X=0.81650000 Y=0.09760000 Z=0.52860000 -6: X=0.18350000 Y=0.90240000 Z=0.47140000 Ge NPT= 781 R0=.000050000 RMT= 2.37 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 -7: X=0.19070000 Y=0.25000000 Z=0.60330000 MULT= 4 ISPLIT= 8 -7: X=0.80930000 Y=0.75000000 Z=0.39670000 -7: X=0.69070000 Y=0.25000000 Z=0.89670000 -7: X=0.30930000 Y=0.75000000 Z=0.10330000 Ge NPT= 781 R0=.000050000 RMT= 2.37 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 -8: X=0.42550000 Y=0.25000000 Z=0.37640000 MULT= 4 ISPLIT= 8 -8: X=0.57450000 Y=0.75000000 Z=0.62360000 -8: X=0.92550000 Y=0.25000000 Z=0.12360000 -8: X=0.07450000 Y=0.75000000 Z=0.87640000 Ge NPT= 781 R0=.000050000 RMT= 2.37 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000