P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 14.431838 8.099366 16.727856 90.000000 90.000000 90.000000 ATOM -1: X=0.28827000 Y=0.25000000 Z=0.37534000 MULT= 4 ISPLIT=15 -1: X=0.71173000 Y=0.75000000 Z=0.62466000 -1: X=0.78827000 Y=0.25000000 Z=0.12466000 -1: X=0.21173000 Y=0.75000000 Z=0.87534000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.02910000 Y=0.25000000 Z=0.65998000 MULT= 4 ISPLIT=15 -2: X=0.97090000 Y=0.75000000 Z=0.34002000 -2: X=0.52910000 Y=0.25000000 Z=0.84002000 -2: X=0.47090000 Y=0.75000000 Z=0.15998000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.14580000 Y=0.25000000 Z=0.06960000 MULT= 4 ISPLIT=15 -3: X=0.85420000 Y=0.75000000 Z=0.93040000 -3: X=0.64580000 Y=0.25000000 Z=0.43040000 -3: X=0.35420000 Y=0.75000000 Z=0.56960000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000