P LATTICE,NONEQUIV.ATOMS 52 29 Pca21 MODE OF CALC=RELA unit=bohr 20.276761 26.250186 34.387346 90.000000 90.000000 90.000000 ATOM -1: X=0.47562000 Y=0.13177000 Z=0.08945000 MULT= 4 ISPLIT= 8 -1: X=0.52438000 Y=0.86823000 Z=0.58945000 -1: X=0.02438000 Y=0.13177000 Z=0.58945000 -1: X=0.97562000 Y=0.86823000 Z=0.08945000 Na NPT= 781 R0=.000100000 RMT= 2.11 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 -2: X=0.27142000 Y=0.62665000 Z=0.33034000 MULT= 4 ISPLIT= 8 -2: X=0.72858000 Y=0.37335000 Z=0.83034000 -2: X=0.22858000 Y=0.62665000 Z=0.83034000 -2: X=0.77142000 Y=0.37335000 Z=0.33034000 Na NPT= 781 R0=.000100000 RMT= 2.11 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 -3: X=0.23939000 Y=0.37187000 Z=0.35427000 MULT= 4 ISPLIT= 8 -3: X=0.76061000 Y=0.62813000 Z=0.85427000 -3: X=0.26061000 Y=0.37187000 Z=0.85427000 -3: X=0.73939000 Y=0.62813000 Z=0.35427000 Na NPT= 781 R0=.000100000 RMT= 2.11 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 -4: X=0.27090000 Y=0.13592000 Z=0.38768000 MULT= 4 ISPLIT= 8 -4: X=0.72910000 Y=0.86408000 Z=0.88768000 -4: X=0.22910000 Y=0.13592000 Z=0.88768000 -4: X=0.77090000 Y=0.86408000 Z=0.38768000 Na NPT= 781 R0=.000100000 RMT= 2.11 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=0.80541000 Y=0.13982000 Z=0.37654000 MULT= 4 ISPLIT= 8 -5: X=0.19459000 Y=0.86018000 Z=0.87654000 -5: X=0.69459000 Y=0.13982000 Z=0.87654000 -5: X=0.30541000 Y=0.86018000 Z=0.37654000 Na NPT= 781 R0=.000100000 RMT= 2.11 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 -6: X=0.23077000 Y=0.73043000 Z=0.03651000 MULT= 4 ISPLIT= 8 -6: X=0.76923000 Y=0.26957000 Z=0.53651000 -6: X=0.26923000 Y=0.73043000 Z=0.53651000 -6: X=0.73077000 Y=0.26957000 Z=0.03651000 Na NPT= 781 R0=.000100000 RMT= 2.11 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 -7: X=0.49706000 Y=0.24010000 Z=0.28009000 MULT= 4 ISPLIT= 8 -7: X=0.50294000 Y=0.75990000 Z=0.78009000 -7: X=0.00294000 Y=0.24010000 Z=0.78009000 -7: X=0.99706000 Y=0.75990000 Z=0.28009000 Na NPT= 781 R0=.000100000 RMT= 2.11 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 -8: X=0.50370000 Y=0.12855000 Z=0.58496000 MULT= 4 ISPLIT= 8 -8: X=0.49630000 Y=0.87145000 Z=0.08496000 -8: X=0.99630000 Y=0.12855000 Z=0.08496000 -8: X=0.00370000 Y=0.87145000 Z=0.58496000 Na NPT= 781 R0=.000100000 RMT= 2.11 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 -9: X=0.48580000 Y=0.64656000 Z=0.13555000 MULT= 4 ISPLIT= 8 -9: X=0.51420000 Y=0.35344000 Z=0.63555000 -9: X=0.01420000 Y=0.64656000 Z=0.63555000 -9: X=0.98580000 Y=0.35344000 Z=0.13555000 Na NPT= 781 R0=.000100000 RMT= 2.11 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 -10: X=0.41167000 Y=0.37457000 Z=0.12551000 MULT= 4 ISPLIT= 8 -10: X=0.58833000 Y=0.62543000 Z=0.62551000 -10: X=0.08833000 Y=0.37457000 Z=0.62551000 -10: X=0.91167000 Y=0.62543000 Z=0.12551000 Na NPT= 781 R0=.000100000 RMT= 2.11 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 -11: X=0.52207000 Y=0.31165000 Z=0.44585000 MULT= 4 ISPLIT= 8 -11: X=0.47793000 Y=0.68835000 Z=0.94585000 -11: X=0.97793000 Y=0.31165000 Z=0.94585000 -11: X=0.02207000 Y=0.68835000 Z=0.44585000 S NPT= 781 R0=.000100000 RMT= 1.31 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.53260000 Y=0.26980000 Z=0.51801000 MULT= 4 ISPLIT= 8 -12: X=0.46740000 Y=0.73020000 Z=0.01801000 -12: X=0.96740000 Y=0.26980000 Z=0.01801000 -12: X=0.03260000 Y=0.73020000 Z=0.51801000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.62650000 Y=0.28370000 Z=0.40080000 MULT= 4 ISPLIT= 8 -13: X=0.37350000 Y=0.71630000 Z=0.90080000 -13: X=0.87350000 Y=0.28370000 Z=0.90080000 -13: X=0.12650000 Y=0.71630000 Z=0.40080000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -14: X=0.40540000 Y=0.29270000 Z=0.41020000 MULT= 4 ISPLIT= 8 -14: X=0.59460000 Y=0.70730000 Z=0.91020000 -14: X=0.09460000 Y=0.29270000 Z=0.91020000 -14: X=0.90540000 Y=0.70730000 Z=0.41020000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -15: X=0.01445000 Y=0.30649000 Z=0.45251000 MULT= 4 ISPLIT= 8 -15: X=0.98555000 Y=0.69351000 Z=0.95251000 -15: X=0.48555000 Y=0.30649000 Z=0.95251000 -15: X=0.51445000 Y=0.69351000 Z=0.45251000 S NPT= 781 R0=.000100000 RMT= 1.31 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.12160000 Y=0.25940000 Z=0.42240000 MULT= 4 ISPLIT= 8 -16: X=0.87840000 Y=0.74060000 Z=0.92240000 -16: X=0.37840000 Y=0.25940000 Z=0.92240000 -16: X=0.62160000 Y=0.74060000 Z=0.42240000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -17: X=0.50420000 Y=0.28490000 Z=0.03010000 MULT= 4 ISPLIT= 8 -17: X=0.49580000 Y=0.71510000 Z=0.53010000 -17: X=0.99580000 Y=0.28490000 Z=0.53010000 -17: X=0.00420000 Y=0.71510000 Z=0.03010000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -18: X=0.39900000 Y=0.70970000 Z=0.41296000 MULT= 4 ISPLIT= 8 -18: X=0.60100000 Y=0.29030000 Z=0.91296000 -18: X=0.10100000 Y=0.70970000 Z=0.91296000 -18: X=0.89900000 Y=0.29030000 Z=0.41296000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -19: X=0.49225000 Y=0.49271000 Z=0.28799000 MULT= 4 ISPLIT= 8 -19: X=0.50775000 Y=0.50729000 Z=0.78799000 -19: X=0.00775000 Y=0.49271000 Z=0.78799000 -19: X=0.99225000 Y=0.50729000 Z=0.28799000 S NPT= 781 R0=.000100000 RMT= 1.31 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.44880000 Y=0.57590000 Z=0.24886000 MULT= 4 ISPLIT= 8 -20: X=0.55120000 Y=0.42410000 Z=0.74886000 -20: X=0.05120000 Y=0.57590000 Z=0.74886000 -20: X=0.94880000 Y=0.42410000 Z=0.24886000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -21: X=0.12330000 Y=0.50300000 Z=0.30739000 MULT= 4 ISPLIT= 8 -21: X=0.87670000 Y=0.49700000 Z=0.80739000 -21: X=0.37670000 Y=0.50300000 Z=0.80739000 -21: X=0.62330000 Y=0.49700000 Z=0.30739000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -22: X=0.45690000 Y=0.40320000 Z=0.25430000 MULT= 4 ISPLIT= 8 -22: X=0.54310000 Y=0.59680000 Z=0.75430000 -22: X=0.04310000 Y=0.40320000 Z=0.75430000 -22: X=0.95690000 Y=0.59680000 Z=0.25430000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -23: X=0.17230000 Y=0.50089000 Z=0.06415000 MULT= 4 ISPLIT= 8 -23: X=0.82770000 Y=0.49911000 Z=0.56415000 -23: X=0.32770000 Y=0.50089000 Z=0.56415000 -23: X=0.67230000 Y=0.49911000 Z=0.06415000 S NPT= 781 R0=.000100000 RMT= 1.31 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.25640000 Y=0.57810000 Z=0.08390000 MULT= 4 ISPLIT= 8 -24: X=0.74360000 Y=0.42190000 Z=0.58390000 -24: X=0.24360000 Y=0.57810000 Z=0.58390000 -24: X=0.75640000 Y=0.42190000 Z=0.08390000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -25: X=0.05070000 Y=0.50900000 Z=0.09798000 MULT= 4 ISPLIT= 8 -25: X=0.94930000 Y=0.49100000 Z=0.59798000 -25: X=0.44930000 Y=0.50900000 Z=0.59798000 -25: X=0.55070000 Y=0.49100000 Z=0.09798000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -26: X=0.22240000 Y=0.40650000 Z=0.07600000 MULT= 4 ISPLIT= 8 -26: X=0.77760000 Y=0.59350000 Z=0.57600000 -26: X=0.27760000 Y=0.40650000 Z=0.57600000 -26: X=0.72240000 Y=0.59350000 Z=0.07600000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -27: X=0.55058000 Y=0.00787000 Z=0.31909000 MULT= 4 ISPLIT= 8 -27: X=0.44942000 Y=0.99213000 Z=0.81909000 -27: X=0.94942000 Y=0.00787000 Z=0.81909000 -27: X=0.05058000 Y=0.99213000 Z=0.31909000 S NPT= 781 R0=.000100000 RMT= 1.31 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -28: X=0.67290000 Y=0.01250000 Z=0.35257000 MULT= 4 ISPLIT= 8 -28: X=0.32710000 Y=0.98750000 Z=0.85257000 -28: X=0.82710000 Y=0.01250000 Z=0.85257000 -28: X=0.17290000 Y=0.98750000 Z=0.35257000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -29: X=0.47730000 Y=0.09290000 Z=0.33340000 MULT= 4 ISPLIT= 8 -29: X=0.52270000 Y=0.90710000 Z=0.83340000 -29: X=0.02270000 Y=0.09290000 Z=0.83340000 -29: X=0.97730000 Y=0.90710000 Z=0.33340000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -30: X=0.51190000 Y=0.08020000 Z=0.83690000 MULT= 4 ISPLIT= 8 -30: X=0.48810000 Y=0.91980000 Z=0.33690000 -30: X=0.98810000 Y=0.08020000 Z=0.33690000 -30: X=0.01190000 Y=0.91980000 Z=0.83690000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -31: X=0.74555000 Y=0.19006000 Z=0.19734000 MULT= 4 ISPLIT= 8 -31: X=0.25445000 Y=0.80994000 Z=0.69734000 -31: X=0.75445000 Y=0.19006000 Z=0.69734000 -31: X=0.24555000 Y=0.80994000 Z=0.19734000 S NPT= 781 R0=.000100000 RMT= 1.31 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -32: X=0.34110000 Y=0.77600000 Z=0.14850000 MULT= 4 ISPLIT= 8 -32: X=0.65890000 Y=0.22400000 Z=0.64850000 -32: X=0.15890000 Y=0.77600000 Z=0.64850000 -32: X=0.84110000 Y=0.22400000 Z=0.14850000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -33: X=0.62160000 Y=0.20410000 Z=0.16683000 MULT= 4 ISPLIT= 8 -33: X=0.37840000 Y=0.79590000 Z=0.66683000 -33: X=0.87840000 Y=0.20410000 Z=0.66683000 -33: X=0.12160000 Y=0.79590000 Z=0.16683000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -34: X=0.75280000 Y=0.23100000 Z=0.27002000 MULT= 4 ISPLIT= 8 -34: X=0.24720000 Y=0.76900000 Z=0.77002000 -34: X=0.74720000 Y=0.23100000 Z=0.77002000 -34: X=0.25280000 Y=0.76900000 Z=0.27002000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -35: X=0.23973000 Y=0.19070000 Z=0.20445000 MULT= 4 ISPLIT= 8 -35: X=0.76027000 Y=0.80930000 Z=0.70445000 -35: X=0.26027000 Y=0.19070000 Z=0.70445000 -35: X=0.73973000 Y=0.80930000 Z=0.20445000 S NPT= 781 R0=.000100000 RMT= 1.31 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -36: X=0.34530000 Y=0.22360000 Z=0.16160000 MULT= 4 ISPLIT= 8 -36: X=0.65470000 Y=0.77640000 Z=0.66160000 -36: X=0.15470000 Y=0.22360000 Z=0.66160000 -36: X=0.84530000 Y=0.77640000 Z=0.16160000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -37: X=0.12110000 Y=0.20820000 Z=0.17040000 MULT= 4 ISPLIT= 8 -37: X=0.87890000 Y=0.79180000 Z=0.67040000 -37: X=0.37890000 Y=0.20820000 Z=0.67040000 -37: X=0.62110000 Y=0.79180000 Z=0.17040000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -38: X=0.24880000 Y=0.22810000 Z=0.27850000 MULT= 4 ISPLIT= 8 -38: X=0.75120000 Y=0.77190000 Z=0.77850000 -38: X=0.25120000 Y=0.22810000 Z=0.77850000 -38: X=0.74880000 Y=0.77190000 Z=0.27850000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -39: X=0.71974000 Y=0.00839000 Z=0.04304000 MULT= 4 ISPLIT= 8 -39: X=0.28026000 Y=0.99161000 Z=0.54304000 -39: X=0.78026000 Y=0.00839000 Z=0.54304000 -39: X=0.21974000 Y=0.99161000 Z=0.04304000 S NPT= 781 R0=.000100000 RMT= 1.31 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -40: X=0.85090000 Y=0.00130000 Z=0.06197000 MULT= 4 ISPLIT= 8 -40: X=0.14910000 Y=0.99870000 Z=0.56197000 -40: X=0.64910000 Y=0.00130000 Z=0.56197000 -40: X=0.35090000 Y=0.99870000 Z=0.06197000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -41: X=0.17460000 Y=0.07210000 Z=0.00063000 MULT= 4 ISPLIT= 8 -41: X=0.82540000 Y=0.92790000 Z=0.50063000 -41: X=0.32540000 Y=0.07210000 Z=0.50063000 -41: X=0.67460000 Y=0.92790000 Z=0.00063000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -42: X=0.68690000 Y=0.10080000 Z=0.01223000 MULT= 4 ISPLIT= 8 -42: X=0.31310000 Y=0.89920000 Z=0.51223000 -42: X=0.81310000 Y=0.10080000 Z=0.51223000 -42: X=0.18690000 Y=0.89920000 Z=0.01223000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -43: X=0.46180000 Y=0.50260000 Z=0.43820000 MULT= 4 ISPLIT= 8 -43: X=0.53820000 Y=0.49740000 Z=0.93820000 -43: X=0.03820000 Y=0.50260000 Z=0.93820000 -43: X=0.96180000 Y=0.49740000 Z=0.43820000 B NPT= 781 R0=.000100000 RMT= 1.25 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -44: X=0.04760000 Y=0.41580000 Z=0.44652000 MULT= 4 ISPLIT= 8 -44: X=0.95240000 Y=0.58420000 Z=0.94652000 -44: X=0.45240000 Y=0.41580000 Z=0.94652000 -44: X=0.54760000 Y=0.58420000 Z=0.44652000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -45: X=0.03780000 Y=0.57910000 Z=0.45870000 MULT= 4 ISPLIT= 8 -45: X=0.96220000 Y=0.42090000 Z=0.95870000 -45: X=0.46220000 Y=0.57910000 Z=0.95870000 -45: X=0.53780000 Y=0.42090000 Z=0.45870000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -46: X=0.34550000 Y=0.51280000 Z=0.47954000 MULT= 4 ISPLIT= 8 -46: X=0.65450000 Y=0.48720000 Z=0.97954000 -46: X=0.15450000 Y=0.51280000 Z=0.97954000 -46: X=0.84550000 Y=0.48720000 Z=0.47954000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -47: X=0.41410000 Y=0.49560000 Z=0.36164000 MULT= 4 ISPLIT= 8 -47: X=0.58590000 Y=0.50440000 Z=0.86164000 -47: X=0.08590000 Y=0.49560000 Z=0.86164000 -47: X=0.91410000 Y=0.50440000 Z=0.36164000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -48: X=0.68560000 Y=0.00150000 Z=0.19410000 MULT= 4 ISPLIT= 8 -48: X=0.31440000 Y=0.99850000 Z=0.69410000 -48: X=0.81440000 Y=0.00150000 Z=0.69410000 -48: X=0.18560000 Y=0.99850000 Z=0.19410000 B NPT= 781 R0=.000100000 RMT= 1.25 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -49: X=0.26180000 Y=0.08110000 Z=0.21150000 MULT= 4 ISPLIT= 8 -49: X=0.73820000 Y=0.91890000 Z=0.71150000 -49: X=0.23820000 Y=0.08110000 Z=0.71150000 -49: X=0.76180000 Y=0.91890000 Z=0.21150000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -50: X=0.56880000 Y=0.00750000 Z=0.23365000 MULT= 4 ISPLIT= 8 -50: X=0.43120000 Y=0.99250000 Z=0.73365000 -50: X=0.93120000 Y=0.00750000 Z=0.73365000 -50: X=0.06880000 Y=0.99250000 Z=0.23365000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -51: X=0.77140000 Y=0.08200000 Z=0.20667000 MULT= 4 ISPLIT= 8 -51: X=0.22860000 Y=0.91800000 Z=0.70667000 -51: X=0.72860000 Y=0.08200000 Z=0.70667000 -51: X=0.27140000 Y=0.91800000 Z=0.20667000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -52: X=0.64050000 Y=0.00120000 Z=0.11573000 MULT= 4 ISPLIT= 8 -52: X=0.35950000 Y=0.99880000 Z=0.61573000 -52: X=0.85950000 Y=0.00120000 Z=0.61573000 -52: X=0.14050000 Y=0.99880000 Z=0.11573000 O NPT= 781 R0=.000100000 RMT= 1.38 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000