P LATTICE,NONEQUIV.ATOMS 5 19 P212121 MODE OF CALC=RELA unit=bohr 10.886712 14.159718 21.102572 90.000000 90.000000 90.000000 ATOM -1: X=0.48880000 Y=0.10570000 Z=0.41440000 MULT= 4 ISPLIT= 8 -1: X=0.01120000 Y=0.89430000 Z=0.91440000 -1: X=0.98880000 Y=0.39430000 Z=0.58560000 -1: X=0.51120000 Y=0.60570000 Z=0.08560000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01780000 Y=0.35850000 Z=0.26370000 MULT= 4 ISPLIT= 8 -2: X=0.48220000 Y=0.64150000 Z=0.76370000 -2: X=0.51780000 Y=0.14150000 Z=0.73630000 -2: X=0.98220000 Y=0.85850000 Z=0.23630000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50410000 Y=0.11170000 Z=0.05760000 MULT= 4 ISPLIT= 8 -3: X=0.99590000 Y=0.88830000 Z=0.55760000 -3: X=0.00410000 Y=0.38830000 Z=0.94240000 -3: X=0.49590000 Y=0.61170000 Z=0.44240000 Sn NPT= 781 R0=.000010000 RMT= 2.02 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.03370000 Y=0.58390000 Z=0.06400000 MULT= 4 ISPLIT= 8 -4: X=0.46630000 Y=0.41610000 Z=0.56400000 -4: X=0.53370000 Y=0.91610000 Z=0.93600000 -4: X=0.96630000 Y=0.08390000 Z=0.43600000 O NPT= 781 R0=.000100000 RMT= 1.74 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 -5: X=0.16380000 Y=0.19620000 Z=0.05250000 MULT= 4 ISPLIT= 8 -5: X=0.33620000 Y=0.80380000 Z=0.55250000 -5: X=0.66380000 Y=0.30380000 Z=0.94750000 -5: X=0.83620000 Y=0.69620000 Z=0.44750000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000