P LATTICE,NONEQUIV.ATOMS 3 19 P212121 MODE OF CALC=RELA unit=bohr 8.296276 9.972274 16.381091 90.000000 90.000000 90.000000 ATOM -1: X=0.13620000 Y=0.04070000 Z=0.10410000 MULT= 4 ISPLIT= 8 -1: X=0.36380000 Y=0.95930000 Z=0.60410000 -1: X=0.63620000 Y=0.45930000 Z=0.89590000 -1: X=0.86380000 Y=0.54070000 Z=0.39590000 Te NPT= 781 R0=.000010000 RMT= 1.95 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 -2: X=0.17420000 Y=0.22920000 Z=0.29470000 MULT= 4 ISPLIT= 8 -2: X=0.32580000 Y=0.77080000 Z=0.79470000 -2: X=0.67420000 Y=0.27080000 Z=0.70530000 -2: X=0.82580000 Y=0.72920000 Z=0.20530000 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 ATOM -3: X=0.71230000 Y=0.14280000 Z=0.04220000 MULT= 4 ISPLIT= 8 -3: X=0.78770000 Y=0.85720000 Z=0.54220000 -3: X=0.21230000 Y=0.35720000 Z=0.95780000 -3: X=0.28770000 Y=0.64280000 Z=0.45780000 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