P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 21.053439 12.421170 9.839048 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 Cd NPT= 781 R0=.000010000 RMT= 2.26 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.21940000 Y=0.25000000 Z=0.51110000 MULT= 4 ISPLIT= 8 -2: X=0.78060000 Y=0.75000000 Z=0.48890000 -2: X=0.71940000 Y=0.25000000 Z=0.98890000 -2: X=0.28060000 Y=0.75000000 Z=0.01110000 Cd NPT= 781 R0=.000010000 RMT= 2.26 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.40180000 Y=0.25000000 Z=0.06660000 MULT= 4 ISPLIT= 8 -3: X=0.59820000 Y=0.75000000 Z=0.93340000 -3: X=0.90180000 Y=0.25000000 Z=0.43340000 -3: X=0.09820000 Y=0.75000000 Z=0.56660000 Ge NPT= 781 R0=.000050000 RMT= 1.72 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=0.40390000 Y=0.25000000 Z=0.73210000 MULT= 4 ISPLIT= 8 -4: X=0.59610000 Y=0.75000000 Z=0.26790000 -4: X=0.90390000 Y=0.25000000 Z=0.76790000 -4: X=0.09610000 Y=0.75000000 Z=0.23210000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.04720000 Y=0.25000000 Z=0.28890000 MULT= 4 ISPLIT= 8 -5: X=0.95280000 Y=0.75000000 Z=0.71110000 -5: X=0.54720000 Y=0.25000000 Z=0.21110000 -5: X=0.45280000 Y=0.75000000 Z=0.78890000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.33480000 Y=0.03870000 Z=0.21950000 MULT= 8 ISPLIT= 8 -6: X=0.66520000 Y=0.96130000 Z=0.78050000 -6: X=0.83480000 Y=0.03870000 Z=0.28050000 -6: X=0.16520000 Y=0.96130000 Z=0.71950000 -6: X=0.16520000 Y=0.53870000 Z=0.71950000 -6: X=0.83480000 Y=0.46130000 Z=0.28050000 -6: X=0.66520000 Y=0.53870000 Z=0.78050000 -6: X=0.33480000 Y=0.46130000 Z=0.21950000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000