P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 9.310681 6.090587 12.073460 90.000000 90.000000 90.000000 ATOM -1: X=0.23980000 Y=0.25000000 Z=0.38960000 MULT= 4 ISPLIT= 8 -1: X=0.76020000 Y=0.75000000 Z=0.61040000 -1: X=0.73980000 Y=0.25000000 Z=0.11040000 -1: X=0.26020000 Y=0.75000000 Z=0.88960000 Te NPT= 781 R0=.000010000 RMT= 2.04 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 -2: X=0.15360000 Y=0.25000000 Z=0.06220000 MULT= 4 ISPLIT= 8 -2: X=0.84640000 Y=0.75000000 Z=0.93780000 -2: X=0.65360000 Y=0.25000000 Z=0.43780000 -2: X=0.34640000 Y=0.75000000 Z=0.56220000 O NPT= 781 R0=.000100000 RMT= 1.76 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 -3: X=0.04820000 Y=0.25000000 Z=0.69650000 MULT= 4 ISPLIT= 8 -3: X=0.95180000 Y=0.75000000 Z=0.30350000 -3: X=0.54820000 Y=0.25000000 Z=0.80350000 -3: X=0.45180000 Y=0.75000000 Z=0.19650000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000