P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 15.703624 5.706973 15.495754 90.000000 90.000000 90.000000 ATOM -1: X=0.02200000 Y=0.25000000 Z=0.68700000 MULT= 4 ISPLIT= 8 -1: X=0.97800000 Y=0.75000000 Z=0.31300000 -1: X=0.52200000 Y=0.25000000 Z=0.81300000 -1: X=0.47800000 Y=0.75000000 Z=0.18700000 Nb NPT= 781 R0=.000010000 RMT= 2.12 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.19500000 Y=0.25000000 Z=0.00400000 MULT= 4 ISPLIT= 8 -2: X=0.80500000 Y=0.75000000 Z=0.99600000 -2: X=0.69500000 Y=0.25000000 Z=0.49600000 -2: X=0.30500000 Y=0.75000000 Z=0.50400000 Nb NPT= 781 R0=.000010000 RMT= 2.12 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.45400000 Y=0.25000000 Z=0.37400000 MULT= 4 ISPLIT= 8 -3: X=0.54600000 Y=0.75000000 Z=0.62600000 -3: X=0.95400000 Y=0.25000000 Z=0.12600000 -3: X=0.04600000 Y=0.75000000 Z=0.87400000 N NPT= 781 R0=.000100000 RMT= 1.82 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.12100000 Y=0.25000000 Z=0.45200000 MULT= 4 ISPLIT= 8 -4: X=0.87900000 Y=0.75000000 Z=0.54800000 -4: X=0.62100000 Y=0.25000000 Z=0.04800000 -4: X=0.37900000 Y=0.75000000 Z=0.95200000 N NPT= 781 R0=.000100000 RMT= 1.82 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.27900000 Y=0.25000000 Z=0.70200000 MULT= 4 ISPLIT= 8 -5: X=0.72100000 Y=0.75000000 Z=0.29800000 -5: X=0.77900000 Y=0.25000000 Z=0.79800000 -5: X=0.22100000 Y=0.75000000 Z=0.20200000 N NPT= 781 R0=.000100000 RMT= 1.82 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000