P LATTICE,NONEQUIV.ATOMS 14 19 P212121 MODE OF CALC=RELA unit=bohr 14.050870 14.694321 32.378190 90.000000 90.000000 90.000000 ATOM -1: X=0.32565000 Y=0.03154000 Z=0.44214000 MULT= 4 ISPLIT= 8 -1: X=0.17435000 Y=0.96846000 Z=0.94214000 -1: X=0.82565000 Y=0.46846000 Z=0.55786000 -1: X=0.67435000 Y=0.53154000 Z=0.05786000 Ag NPT= 781 R0=.000010000 RMT= 2.38 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24780000 Y=0.52963000 Z=0.05919000 MULT= 4 ISPLIT= 8 -2: X=0.25220000 Y=0.47037000 Z=0.55919000 -2: X=0.74780000 Y=0.97037000 Z=0.94081000 -2: X=0.75220000 Y=0.02963000 Z=0.44081000 Ag NPT= 781 R0=.000010000 RMT= 2.38 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.28274000 Y=0.53074000 Z=0.31602000 MULT= 4 ISPLIT= 8 -3: X=0.21726000 Y=0.46926000 Z=0.81602000 -3: X=0.78274000 Y=0.96926000 Z=0.68398000 -3: X=0.71726000 Y=0.03074000 Z=0.18398000 Ag NPT= 781 R0=.000010000 RMT= 2.38 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.17446000 Y=0.01485000 Z=0.69507000 MULT= 4 ISPLIT= 8 -4: X=0.32554000 Y=0.98515000 Z=0.19507000 -4: X=0.67446000 Y=0.48515000 Z=0.30493000 -4: X=0.82554000 Y=0.51485000 Z=0.80493000 Ag NPT= 781 R0=.000010000 RMT= 2.38 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.47074000 Y=0.34270000 Z=0.17856000 MULT= 4 ISPLIT= 8 -5: X=0.02926000 Y=0.65730000 Z=0.67856000 -5: X=0.97074000 Y=0.15730000 Z=0.82144000 -5: X=0.52926000 Y=0.84270000 Z=0.32144000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.04092000 Y=0.14677000 Z=0.55005000 MULT= 4 ISPLIT= 8 -6: X=0.45908000 Y=0.85323000 Z=0.05005000 -6: X=0.54092000 Y=0.35323000 Z=0.44995000 -6: X=0.95908000 Y=0.64677000 Z=0.94995000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.03089000 Y=0.05126000 Z=0.23570000 MULT= 4 ISPLIT= 8 -7: X=0.46911000 Y=0.94874000 Z=0.73570000 -7: X=0.53089000 Y=0.44874000 Z=0.76430000 -7: X=0.96911000 Y=0.55126000 Z=0.26430000 O NPT= 781 R0=.000100000 RMT= 1.19 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=0.12920000 Y=0.69064000 Z=0.18016000 MULT= 4 ISPLIT= 8 -8: X=0.37080000 Y=0.30936000 Z=0.68016000 -8: X=0.62920000 Y=0.80936000 Z=0.81984000 -8: X=0.87080000 Y=0.19064000 Z=0.31984000 O NPT= 781 R0=.000100000 RMT= 1.19 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=0.16482000 Y=0.19732000 Z=0.32641000 MULT= 4 ISPLIT= 8 -9: X=0.33518000 Y=0.80268000 Z=0.82641000 -9: X=0.66482000 Y=0.30268000 Z=0.67359000 -9: X=0.83518000 Y=0.69732000 Z=0.17359000 O NPT= 781 R0=.000100000 RMT= 1.19 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=0.04651000 Y=0.82910000 Z=0.38588000 MULT= 4 ISPLIT= 8 -10: X=0.45349000 Y=0.17090000 Z=0.88588000 -10: X=0.54651000 Y=0.67090000 Z=0.61412000 -10: X=0.95349000 Y=0.32910000 Z=0.11412000 O NPT= 781 R0=.000100000 RMT= 1.19 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=0.13830000 Y=0.23251000 Z=0.02591000 MULT= 4 ISPLIT= 8 -11: X=0.36170000 Y=0.76749000 Z=0.52591000 -11: X=0.63830000 Y=0.26749000 Z=0.97409000 -11: X=0.86170000 Y=0.73251000 Z=0.47409000 O NPT= 781 R0=.000100000 RMT= 1.19 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=0.08020000 Y=0.56712000 Z=0.43100000 MULT= 4 ISPLIT= 8 -12: X=0.41980000 Y=0.43288000 Z=0.93100000 -12: X=0.58020000 Y=0.93288000 Z=0.56900000 -12: X=0.91980000 Y=0.06712000 Z=0.06900000 O NPT= 781 R0=.000100000 RMT= 1.19 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=0.02406000 Y=0.14631000 Z=0.29434000 MULT= 4 ISPLIT= 8 -13: X=0.47594000 Y=0.85369000 Z=0.79434000 -13: X=0.52406000 Y=0.35369000 Z=0.70566000 -13: X=0.97594000 Y=0.64631000 Z=0.20566000 N NPT= 781 R0=.000100000 RMT= 1.13 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.00243000 Y=0.20965000 Z=0.07119000 MULT= 4 ISPLIT= 8 -14: X=0.49757000 Y=0.79035000 Z=0.57119000 -14: X=0.50243000 Y=0.29035000 Z=0.92881000 -14: X=0.99757000 Y=0.70965000 Z=0.42881000 N NPT= 781 R0=.000100000 RMT= 1.13 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000