P LATTICE,NONEQUIV.ATOMS 4 19 P212121 MODE OF CALC=RELA unit=bohr 11.368592 12.283220 21.331229 90.000000 90.000000 90.000000 ATOM -1: X=0.67000000 Y=0.15300000 Z=0.21400000 MULT= 4 ISPLIT= 8 -1: X=0.83000000 Y=0.84700000 Z=0.71400000 -1: X=0.17000000 Y=0.34700000 Z=0.78600000 -1: X=0.33000000 Y=0.65300000 Z=0.28600000 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=0.09800000 Y=0.10900000 Z=0.41600000 MULT= 4 ISPLIT= 8 -2: X=0.40200000 Y=0.89100000 Z=0.91600000 -2: X=0.59800000 Y=0.39100000 Z=0.58400000 -2: X=0.90200000 Y=0.60900000 Z=0.08400000 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=0.40800000 Y=0.41000000 Z=0.03200000 MULT= 4 ISPLIT= 8 -3: X=0.09200000 Y=0.59000000 Z=0.53200000 -3: X=0.90800000 Y=0.09000000 Z=0.96800000 -3: X=0.59200000 Y=0.91000000 Z=0.46800000 P NPT= 781 R0=.000100000 RMT= 2.09 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.16700000 Y=0.17800000 Z=0.10000000 MULT= 4 ISPLIT= 8 -4: X=0.33300000 Y=0.82200000 Z=0.60000000 -4: X=0.66700000 Y=0.32200000 Z=0.90000000 -4: X=0.83300000 Y=0.67800000 Z=0.40000000 P NPT= 781 R0=.000100000 RMT= 2.09 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000