P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 14.167277 8.577467 12.302117 90.000000 90.000000 90.000000 ATOM -1: X=0.15800000 Y=0.25000000 Z=0.02000000 MULT= 4 ISPLIT= 8 -1: X=0.84200000 Y=0.75000000 Z=0.98000000 -1: X=0.65800000 Y=0.25000000 Z=0.48000000 -1: X=0.34200000 Y=0.75000000 Z=0.52000000 Na NPT= 781 R0=.000100000 RMT= 2.32 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.35900000 Y=0.25000000 Z=0.32000000 MULT= 4 ISPLIT= 8 -2: X=0.64100000 Y=0.75000000 Z=0.68000000 -2: X=0.85900000 Y=0.25000000 Z=0.18000000 -2: X=0.14100000 Y=0.75000000 Z=0.82000000 Cl NPT= 781 R0=.000100000 RMT= 1.96 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.40500000 Y=0.25000000 Z=0.75900000 MULT= 4 ISPLIT= 8 -3: X=0.59500000 Y=0.75000000 Z=0.24100000 -3: X=0.90500000 Y=0.25000000 Z=0.74100000 -3: X=0.09500000 Y=0.75000000 Z=0.25900000 Cl NPT= 781 R0=.000100000 RMT= 1.96 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.11700000 Y=0.25000000 Z=0.53400000 MULT= 4 ISPLIT= 8 -4: X=0.88300000 Y=0.75000000 Z=0.46600000 -4: X=0.61700000 Y=0.25000000 Z=0.96600000 -4: X=0.38300000 Y=0.75000000 Z=0.03400000 Cl NPT= 781 R0=.000100000 RMT= 1.96 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000