P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 10.001942 14.159529 10.007234 90.000000 90.000000 90.000000 ATOM -1: X=0.47915000 Y=0.25000000 Z=0.00350000 MULT= 4 ISPLIT= 8 -1: X=0.52085000 Y=0.75000000 Z=0.99650000 -1: X=0.97915000 Y=0.25000000 Z=0.49650000 -1: X=0.02085000 Y=0.75000000 Z=0.50350000 Ca NPT= 781 R0=.000050000 RMT= 2.23 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 -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 1.87 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=0.50750000 Y=0.25000000 Z=0.55630000 MULT= 4 ISPLIT= 8 -3: X=0.49250000 Y=0.75000000 Z=0.44370000 -3: X=0.00750000 Y=0.25000000 Z=0.94370000 -3: X=0.99250000 Y=0.75000000 Z=0.05630000 O NPT= 781 R0=.000100000 RMT= 1.69 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 -4: X=0.21930000 Y=0.02940000 Z=0.28140000 MULT= 8 ISPLIT= 8 -4: X=0.78070000 Y=0.97060000 Z=0.71860000 -4: X=0.71930000 Y=0.02940000 Z=0.21860000 -4: X=0.28070000 Y=0.97060000 Z=0.78140000 -4: X=0.28070000 Y=0.52940000 Z=0.78140000 -4: X=0.71930000 Y=0.47060000 Z=0.21860000 -4: X=0.78070000 Y=0.52940000 Z=0.71860000 -4: X=0.21930000 Y=0.47060000 Z=0.28140000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000