P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 12.642268 8.324244 19.107021 90.000000 90.000000 90.000000 ATOM -1: X=0.27730000 Y=0.25000000 Z=0.33870000 MULT= 4 ISPLIT= 8 -1: X=0.72270000 Y=0.75000000 Z=0.66130000 -1: X=0.77730000 Y=0.25000000 Z=0.16130000 -1: X=0.22270000 Y=0.75000000 Z=0.83870000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.21520000 Y=0.25000000 Z=0.04990000 MULT= 4 ISPLIT= 8 -2: X=0.78480000 Y=0.75000000 Z=0.95010000 -2: X=0.71520000 Y=0.25000000 Z=0.45010000 -2: X=0.28480000 Y=0.75000000 Z=0.54990000 Zn NPT= 781 R0=.000050000 RMT= 2.40 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.41620000 Y=0.25000000 Z=0.64510000 MULT= 4 ISPLIT= 8 -3: X=0.58380000 Y=0.75000000 Z=0.35490000 -3: X=0.91620000 Y=0.25000000 Z=0.85490000 -3: X=0.08380000 Y=0.75000000 Z=0.14510000 Zn NPT= 781 R0=.000050000 RMT= 2.40 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.03620000 Y=0.25000000 Z=0.60440000 MULT= 4 ISPLIT= 8 -4: X=0.96380000 Y=0.75000000 Z=0.39560000 -4: X=0.53620000 Y=0.25000000 Z=0.89560000 -4: X=0.46380000 Y=0.75000000 Z=0.10440000 Zn NPT= 781 R0=.000050000 RMT= 2.40 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000