P LATTICE,NONEQUIV.ATOMS 13 19 P212121 MODE OF CALC=RELA unit=bohr 9.281012 16.485593 31.102058 90.000000 90.000000 90.000000 ATOM -1: X=0.15003000 Y=0.62012000 Z=0.45517000 MULT= 4 ISPLIT= 8 -1: X=0.34997000 Y=0.37988000 Z=0.95517000 -1: X=0.65003000 Y=0.87988000 Z=0.54483000 -1: X=0.84997000 Y=0.12012000 Z=0.04483000 W NPT= 781 R0=.000005000 RMT= 1.71 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12064000 Y=0.10966000 Z=0.65401000 MULT= 4 ISPLIT= 8 -2: X=0.37936000 Y=0.89034000 Z=0.15401000 -2: X=0.62064000 Y=0.39034000 Z=0.34599000 -2: X=0.87936000 Y=0.60966000 Z=0.84599000 W NPT= 781 R0=.000005000 RMT= 1.71 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.13726000 Y=0.22944000 Z=0.22897000 MULT= 4 ISPLIT= 8 -3: X=0.36274000 Y=0.77056000 Z=0.72897000 -3: X=0.63726000 Y=0.27056000 Z=0.77103000 -3: X=0.86274000 Y=0.72944000 Z=0.27103000 As NPT= 781 R0=.000050000 RMT= 1.64 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=0.19990000 Y=0.01440000 Z=0.38940000 MULT= 4 ISPLIT= 8 -4: X=0.30010000 Y=0.98560000 Z=0.88940000 -4: X=0.69990000 Y=0.48560000 Z=0.61060000 -4: X=0.80010000 Y=0.51440000 Z=0.11060000 Na NPT= 781 R0=.000100000 RMT= 2.27 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.46400000 Y=0.24780000 Z=0.40100000 MULT= 4 ISPLIT= 8 -5: X=0.03600000 Y=0.75220000 Z=0.90100000 -5: X=0.96400000 Y=0.25220000 Z=0.59900000 -5: X=0.53600000 Y=0.74780000 Z=0.09900000 O NPT= 781 R0=.000100000 RMT= 1.47 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 -6: X=0.22040000 Y=0.49720000 Z=0.02740000 MULT= 4 ISPLIT= 8 -6: X=0.27960000 Y=0.50280000 Z=0.52740000 -6: X=0.72040000 Y=0.00280000 Z=0.97260000 -6: X=0.77960000 Y=0.99720000 Z=0.47260000 O NPT= 781 R0=.000100000 RMT= 1.47 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 -7: X=0.01570000 Y=0.26980000 Z=0.13740000 MULT= 4 ISPLIT= 8 -7: X=0.48430000 Y=0.73020000 Z=0.63740000 -7: X=0.51570000 Y=0.23020000 Z=0.86260000 -7: X=0.98430000 Y=0.76980000 Z=0.36260000 O NPT= 781 R0=.000100000 RMT= 1.47 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 -8: X=0.22150000 Y=0.04580000 Z=0.24280000 MULT= 4 ISPLIT= 8 -8: X=0.27850000 Y=0.95420000 Z=0.74280000 -8: X=0.72150000 Y=0.45420000 Z=0.75720000 -8: X=0.77850000 Y=0.54580000 Z=0.25720000 O NPT= 781 R0=.000100000 RMT= 1.47 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 -9: X=0.40430000 Y=0.34630000 Z=0.24420000 MULT= 4 ISPLIT= 8 -9: X=0.09570000 Y=0.65370000 Z=0.74420000 -9: X=0.90430000 Y=0.15370000 Z=0.75580000 -9: X=0.59570000 Y=0.84630000 Z=0.25580000 O NPT= 781 R0=.000100000 RMT= 1.47 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 -10: X=0.09510000 Y=0.75310000 Z=0.19580000 MULT= 4 ISPLIT= 8 -10: X=0.40490000 Y=0.24690000 Z=0.69580000 -10: X=0.59510000 Y=0.74690000 Z=0.80420000 -10: X=0.90490000 Y=0.25310000 Z=0.30420000 O NPT= 781 R0=.000100000 RMT= 1.47 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 -11: X=0.63720000 Y=0.05050000 Z=0.13210000 MULT= 4 ISPLIT= 8 -11: X=0.86280000 Y=0.94950000 Z=0.63210000 -11: X=0.13720000 Y=0.44950000 Z=0.86790000 -11: X=0.36280000 Y=0.55050000 Z=0.36790000 O NPT= 781 R0=.000100000 RMT= 1.47 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 -12: X=0.64580000 Y=0.29600000 Z=0.02370000 MULT= 4 ISPLIT= 8 -12: X=0.85420000 Y=0.70400000 Z=0.52370000 -12: X=0.14580000 Y=0.20400000 Z=0.97630000 -12: X=0.35420000 Y=0.79600000 Z=0.47630000 O NPT= 781 R0=.000100000 RMT= 1.47 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 -13: X=0.35790000 Y=0.02510000 Z=0.58000000 MULT= 4 ISPLIT= 8 -13: X=0.14210000 Y=0.97490000 Z=0.08000000 -13: X=0.85790000 Y=0.47490000 Z=0.42000000 -13: X=0.64210000 Y=0.52510000 Z=0.92000000 O NPT= 781 R0=.000100000 RMT= 1.47 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000