P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 14.626480 8.738094 15.885038 90.000000 90.000000 90.000000 ATOM -1: X=0.01340000 Y=0.25000000 Z=0.69470000 MULT= 4 ISPLIT= 8 -1: X=0.98660000 Y=0.75000000 Z=0.30530000 -1: X=0.51340000 Y=0.25000000 Z=0.80530000 -1: X=0.48660000 Y=0.75000000 Z=0.19470000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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=0.24860000 Y=0.25000000 Z=0.39340000 MULT= 4 ISPLIT= 8 -2: X=0.75140000 Y=0.75000000 Z=0.60660000 -2: X=0.74860000 Y=0.25000000 Z=0.10660000 -2: X=0.25140000 Y=0.75000000 Z=0.89340000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.15670000 Y=0.25000000 Z=0.07510000 MULT= 4 ISPLIT= 8 -3: X=0.84330000 Y=0.75000000 Z=0.92490000 -3: X=0.65670000 Y=0.25000000 Z=0.42490000 -3: X=0.34330000 Y=0.75000000 Z=0.57510000 Li NPT= 781 R0=.000100000 RMT= 2.15 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000