P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 12.016768 11.816269 15.032582 90.000000 90.000000 90.000000 ATOM -1: X=0.08014000 Y=0.25000000 Z=0.61930000 MULT= 4 ISPLIT= 8 -1: X=0.91986000 Y=0.75000000 Z=0.38070000 -1: X=0.58014000 Y=0.25000000 Z=0.88070000 -1: X=0.41986000 Y=0.75000000 Z=0.11930000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.34918000 Y=0.25000000 Z=0.19577000 MULT= 4 ISPLIT= 8 -2: X=0.65082000 Y=0.75000000 Z=0.80423000 -2: X=0.84918000 Y=0.25000000 Z=0.30423000 -2: X=0.15082000 Y=0.75000000 Z=0.69577000 Zn NPT= 781 R0=.000050000 RMT= 1.96 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.50000000 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 1.96 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.05750000 Y=0.25000000 Z=0.12640000 MULT= 4 ISPLIT= 8 -4: X=0.94250000 Y=0.75000000 Z=0.87360000 -4: X=0.55750000 Y=0.25000000 Z=0.37360000 -4: X=0.44250000 Y=0.75000000 Z=0.62640000 N NPT= 781 R0=.000100000 RMT= 1.60 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000