P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.256429 6.755771 15.824567 90.000000 90.000000 90.000000 ATOM -1: X=0.02400000 Y=0.25000000 Z=0.68300000 MULT= 4 ISPLIT= 8 -1: X=0.97600000 Y=0.75000000 Z=0.31700000 -1: X=0.52400000 Y=0.25000000 Z=0.81700000 -1: X=0.47600000 Y=0.75000000 Z=0.18300000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.15100000 Y=0.25000000 Z=0.05300000 MULT= 4 ISPLIT= 8 -2: X=0.84900000 Y=0.75000000 Z=0.94700000 -2: X=0.65100000 Y=0.25000000 Z=0.44700000 -2: X=0.34900000 Y=0.75000000 Z=0.55300000 Mo NPT= 781 R0=.000010000 RMT= 2.28 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.27100000 Y=0.25000000 Z=0.36900000 MULT= 4 ISPLIT= 8 -3: X=0.72900000 Y=0.75000000 Z=0.63100000 -3: X=0.77100000 Y=0.25000000 Z=0.13100000 -3: X=0.22900000 Y=0.75000000 Z=0.86900000 Ge NPT= 781 R0=.000050000 RMT= 2.28 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000