P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.292669 6.645978 16.548332 90.000000 90.000000 90.000000 ATOM -1: X=0.21962000 Y=0.25000000 Z=0.33723000 MULT= 4 ISPLIT= 8 -1: X=0.78038000 Y=0.75000000 Z=0.66277000 -1: X=0.71962000 Y=0.25000000 Z=0.16277000 -1: X=0.28038000 Y=0.75000000 Z=0.83723000 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=0.10920000 Y=0.25000000 Z=0.03960000 MULT= 4 ISPLIT= 8 -2: X=0.89080000 Y=0.75000000 Z=0.96040000 -2: X=0.60920000 Y=0.25000000 Z=0.46040000 -2: X=0.39080000 Y=0.75000000 Z=0.53960000 P NPT= 781 R0=.000100000 RMT= 2.22 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.09510000 Y=0.25000000 Z=0.64460000 MULT= 4 ISPLIT= 8 -3: X=0.90490000 Y=0.75000000 Z=0.35540000 -3: X=0.59510000 Y=0.25000000 Z=0.85540000 -3: X=0.40490000 Y=0.75000000 Z=0.14460000 P NPT= 781 R0=.000100000 RMT= 2.22 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000