P LATTICE,NONEQUIV.ATOMS 4 19 P212121 MODE OF CALC=RELA unit=bohr 12.143380 12.615812 21.890588 90.000000 90.000000 90.000000 ATOM -1: X=0.65900000 Y=0.17700000 Z=0.21800000 MULT= 4 ISPLIT= 8 -1: X=0.84100000 Y=0.82300000 Z=0.71800000 -1: X=0.15900000 Y=0.32300000 Z=0.78200000 -1: X=0.34100000 Y=0.67700000 Z=0.28200000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11300000 Y=0.11200000 Z=0.41900000 MULT= 4 ISPLIT= 8 -2: X=0.38700000 Y=0.88800000 Z=0.91900000 -2: X=0.61300000 Y=0.38800000 Z=0.58100000 -2: X=0.88700000 Y=0.61200000 Z=0.08100000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.39000000 Y=0.44100000 Z=0.03400000 MULT= 4 ISPLIT= 8 -3: X=0.11000000 Y=0.55900000 Z=0.53400000 -3: X=0.89000000 Y=0.05900000 Z=0.96600000 -3: X=0.61000000 Y=0.94100000 Z=0.46600000 As NPT= 781 R0=.000050000 RMT= 2.36 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.15200000 Y=0.17900000 Z=0.11600000 MULT= 4 ISPLIT= 8 -4: X=0.34800000 Y=0.82100000 Z=0.61600000 -4: X=0.65200000 Y=0.32100000 Z=0.88400000 -4: X=0.84800000 Y=0.67900000 Z=0.38400000 As NPT= 781 R0=.000050000 RMT= 2.36 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000