P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 15.231193 29.234063 15.439063 90.000000 90.000000 90.000000 ATOM -1: X=0.37800000 Y=0.11200000 Z=0.33900000 MULT= 8 ISPLIT=15 -1: X=0.62200000 Y=0.88800000 Z=0.66100000 -1: X=0.87800000 Y=0.11200000 Z=0.16100000 -1: X=0.12200000 Y=0.88800000 Z=0.83900000 -1: X=0.12200000 Y=0.61200000 Z=0.83900000 -1: X=0.87800000 Y=0.38800000 Z=0.16100000 -1: X=0.62200000 Y=0.61200000 Z=0.66100000 -1: X=0.37800000 Y=0.38800000 Z=0.33900000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.02000000 Y=0.10300000 Z=0.68200000 MULT= 8 ISPLIT=15 -2: X=0.98000000 Y=0.89700000 Z=0.31800000 -2: X=0.52000000 Y=0.10300000 Z=0.81800000 -2: X=0.48000000 Y=0.89700000 Z=0.18200000 -2: X=0.48000000 Y=0.60300000 Z=0.18200000 -2: X=0.52000000 Y=0.39700000 Z=0.81800000 -2: X=0.98000000 Y=0.60300000 Z=0.31800000 -2: X=0.02000000 Y=0.39700000 Z=0.68200000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20500000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT=15 -3: X=0.79500000 Y=0.75000000 Z=0.00000000 -3: X=0.70500000 Y=0.25000000 Z=0.50000000 -3: X=0.29500000 Y=0.75000000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.22000000 Y=0.04900000 Z=0.03200000 MULT= 8 ISPLIT=15 -4: X=0.78000000 Y=0.95100000 Z=0.96800000 -4: X=0.72000000 Y=0.04900000 Z=0.46800000 -4: X=0.28000000 Y=0.95100000 Z=0.53200000 -4: X=0.28000000 Y=0.54900000 Z=0.53200000 -4: X=0.72000000 Y=0.45100000 Z=0.46800000 -4: X=0.78000000 Y=0.54900000 Z=0.96800000 -4: X=0.22000000 Y=0.45100000 Z=0.03200000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 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 -5: X=0.09000000 Y=0.25000000 Z=0.39500000 MULT= 4 ISPLIT=15 -5: X=0.91000000 Y=0.75000000 Z=0.60500000 -5: X=0.59000000 Y=0.25000000 Z=0.10500000 -5: X=0.41000000 Y=0.75000000 Z=0.89500000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 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=0.32900000 Y=0.25000000 Z=0.63900000 MULT= 4 ISPLIT=15 -6: X=0.67100000 Y=0.75000000 Z=0.36100000 -6: X=0.82900000 Y=0.25000000 Z=0.86100000 -6: X=0.17100000 Y=0.75000000 Z=0.13900000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000