CXY LATTICE,NONEQUIV.ATOMS 8 64 Cmca MODE OF CALC=RELA unit=bohr 28.553762 13.520990 20.881474 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.38925000 Z=0.16367000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.61075000 Z=0.83633000 -1: X=0.00000000 Y=0.88925000 Z=0.33633000 -1: X=0.00000000 Y=0.11075000 Z=0.66367000 Sb NPT= 781 R0=.000010000 RMT= 1.92 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.31660000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.68340000 Y=0.00000000 Z=0.00000000 -2: X=0.31660000 Y=0.50000000 Z=0.50000000 -2: X=0.68340000 Y=0.50000000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 1.34 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.11770000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.88230000 Y=0.00000000 Z=0.00000000 -3: X=0.11770000 Y=0.50000000 Z=0.50000000 -3: X=0.88230000 Y=0.50000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.17 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.25000000 Y=0.28040000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.71960000 Z=0.75000000 -4: X=0.25000000 Y=0.78040000 Z=0.25000000 -4: X=0.75000000 Y=0.21960000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.17 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.12720000 Z=0.11590000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.87280000 Z=0.88410000 -5: X=0.00000000 Y=0.62720000 Z=0.38410000 -5: X=0.00000000 Y=0.37280000 Z=0.61590000 F NPT= 781 R0=.000100000 RMT= 1.74 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.09010000 Y=0.31240000 Z=0.28010000 MULT= 8 ISPLIT= 8 -6: X=0.90990000 Y=0.68760000 Z=0.71990000 -6: X=0.09010000 Y=0.81240000 Z=0.21990000 -6: X=0.90990000 Y=0.18760000 Z=0.78010000 -6: X=0.90990000 Y=0.31240000 Z=0.28010000 -6: X=0.09010000 Y=0.68760000 Z=0.71990000 -6: X=0.90990000 Y=0.81240000 Z=0.21990000 -6: X=0.09010000 Y=0.18760000 Z=0.78010000 F NPT= 781 R0=.000100000 RMT= 1.74 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.12630000 Y=0.33810000 Z=0.02360000 MULT= 8 ISPLIT= 8 -7: X=0.87370000 Y=0.66190000 Z=0.97640000 -7: X=0.12630000 Y=0.83810000 Z=0.47640000 -7: X=0.87370000 Y=0.16190000 Z=0.52360000 -7: X=0.87370000 Y=0.33810000 Z=0.02360000 -7: X=0.12630000 Y=0.66190000 Z=0.97640000 -7: X=0.87370000 Y=0.83810000 Z=0.47640000 -7: X=0.12630000 Y=0.16190000 Z=0.52360000 O NPT= 781 R0=.000100000 RMT= 1.41 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=0.26090000 Y=0.03370000 Z=0.10680000 MULT= 8 ISPLIT= 8 -8: X=0.73910000 Y=0.96630000 Z=0.89320000 -8: X=0.26090000 Y=0.53370000 Z=0.39320000 -8: X=0.73910000 Y=0.46630000 Z=0.60680000 -8: X=0.73910000 Y=0.03370000 Z=0.10680000 -8: X=0.26090000 Y=0.96630000 Z=0.89320000 -8: X=0.73910000 Y=0.53370000 Z=0.39320000 -8: X=0.26090000 Y=0.46630000 Z=0.60680000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000