P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 10.277087 14.479082 10.170506 90.000000 90.000000 90.000000 ATOM -1: X=0.03200000 Y=0.25000000 Z=0.48900000 MULT= 4 ISPLIT= 8 -1: X=0.96800000 Y=0.75000000 Z=0.51100000 -1: X=0.53200000 Y=0.25000000 Z=0.01100000 -1: X=0.46800000 Y=0.75000000 Z=0.98900000 Na NPT= 781 R0=.000100000 RMT= 2.19 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Sb NPT= 781 R0=.000010000 RMT= 1.96 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.47700000 Y=0.25000000 Z=0.57800000 MULT= 4 ISPLIT= 8 -3: X=0.52300000 Y=0.75000000 Z=0.42200000 -3: X=0.97700000 Y=0.25000000 Z=0.92200000 -3: X=0.02300000 Y=0.75000000 Z=0.07800000 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.29400000 Y=0.04000000 Z=0.21200000 MULT= 8 ISPLIT= 8 -4: X=0.70600000 Y=0.96000000 Z=0.78800000 -4: X=0.79400000 Y=0.04000000 Z=0.28800000 -4: X=0.20600000 Y=0.96000000 Z=0.71200000 -4: X=0.20600000 Y=0.54000000 Z=0.71200000 -4: X=0.79400000 Y=0.46000000 Z=0.28800000 -4: X=0.70600000 Y=0.54000000 Z=0.78800000 -4: X=0.29400000 Y=0.46000000 Z=0.21200000 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000