P LATTICE,NONEQUIV.ATOMS 24 29 Pca21 MODE OF CALC=RELA unit=bohr 16.156403 16.156403 22.848679 90.000000 90.000000 90.000000 ATOM -1: X=0.74170000 Y=0.25120000 Z=0.47560000 MULT= 4 ISPLIT= 8 -1: X=0.25830000 Y=0.74880000 Z=0.97560000 -1: X=0.75830000 Y=0.25120000 Z=0.97560000 -1: X=0.24170000 Y=0.74880000 Z=0.47560000 Mg NPT= 781 R0=.000100000 RMT= 1.89 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.51490000 Y=0.02960000 Z=0.75250000 MULT= 4 ISPLIT= 8 -2: X=0.48510000 Y=0.97040000 Z=0.25250000 -2: X=0.98510000 Y=0.02960000 Z=0.25250000 -2: X=0.01490000 Y=0.97040000 Z=0.75250000 Mg NPT= 781 R0=.000100000 RMT= 1.89 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.48500000 Y=0.52830000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.51500000 Y=0.47170000 Z=0.75000000 -3: X=0.01500000 Y=0.52830000 Z=0.75000000 -3: X=0.98500000 Y=0.47170000 Z=0.25000000 Mg NPT= 781 R0=.000100000 RMT= 1.89 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50200000 Y=0.00200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.49800000 Y=0.99800000 Z=0.50000000 -4: X=0.99800000 Y=0.00200000 Z=0.50000000 -4: X=0.00200000 Y=0.99800000 Z=0.00000000 B NPT= 781 R0=.000100000 RMT= 1.19 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 -5: X=0.25600000 Y=0.24900000 Z=0.24700000 MULT= 4 ISPLIT= 8 -5: X=0.74400000 Y=0.75100000 Z=0.74700000 -5: X=0.24400000 Y=0.24900000 Z=0.74700000 -5: X=0.75600000 Y=0.75100000 Z=0.24700000 B NPT= 781 R0=.000100000 RMT= 1.19 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 -6: X=0.00200000 Y=0.50200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.99800000 Y=0.49800000 Z=0.50000000 -6: X=0.49800000 Y=0.50200000 Z=0.50000000 -6: X=0.50200000 Y=0.49800000 Z=0.00000000 B NPT= 781 R0=.000100000 RMT= 1.19 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 -7: X=0.25200000 Y=0.40400000 Z=0.41900000 MULT= 4 ISPLIT= 8 -7: X=0.74800000 Y=0.59600000 Z=0.91900000 -7: X=0.24800000 Y=0.40400000 Z=0.91900000 -7: X=0.75200000 Y=0.59600000 Z=0.41900000 B NPT= 781 R0=.000100000 RMT= 1.19 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 -8: X=0.25400000 Y=0.09600000 Z=0.42100000 MULT= 4 ISPLIT= 8 -8: X=0.74600000 Y=0.90400000 Z=0.92100000 -8: X=0.24600000 Y=0.09600000 Z=0.92100000 -8: X=0.75400000 Y=0.90400000 Z=0.42100000 B NPT= 781 R0=.000100000 RMT= 1.19 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 -9: X=0.09500000 Y=0.25000000 Z=0.07200000 MULT= 4 ISPLIT= 8 -9: X=0.90500000 Y=0.75000000 Z=0.57200000 -9: X=0.40500000 Y=0.25000000 Z=0.57200000 -9: X=0.59500000 Y=0.75000000 Z=0.07200000 B NPT= 781 R0=.000100000 RMT= 1.19 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 -10: X=0.45300000 Y=0.25000000 Z=0.10000000 MULT= 4 ISPLIT= 8 -10: X=0.54700000 Y=0.75000000 Z=0.60000000 -10: X=0.04700000 Y=0.25000000 Z=0.60000000 -10: X=0.95300000 Y=0.75000000 Z=0.10000000 B NPT= 781 R0=.000100000 RMT= 1.19 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 -11: X=0.26720000 Y=0.24930000 Z=0.49010000 MULT= 4 ISPLIT= 8 -11: X=0.73280000 Y=0.75070000 Z=0.99010000 -11: X=0.23280000 Y=0.24930000 Z=0.99010000 -11: X=0.76720000 Y=0.75070000 Z=0.49010000 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 -12: X=0.83240000 Y=0.02810000 Z=0.47810000 MULT= 4 ISPLIT= 8 -12: X=0.16760000 Y=0.97190000 Z=0.97810000 -12: X=0.66760000 Y=0.02810000 Z=0.97810000 -12: X=0.33240000 Y=0.97190000 Z=0.47810000 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=0.41060000 Y=0.46060000 Z=0.40060000 MULT= 4 ISPLIT= 8 -13: X=0.58940000 Y=0.53940000 Z=0.90060000 -13: X=0.08940000 Y=0.46060000 Z=0.90060000 -13: X=0.91060000 Y=0.53940000 Z=0.40060000 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=0.32890000 Y=0.12530000 Z=0.31430000 MULT= 4 ISPLIT= 8 -14: X=0.67110000 Y=0.87470000 Z=0.81430000 -14: X=0.17110000 Y=0.12530000 Z=0.81430000 -14: X=0.82890000 Y=0.87470000 Z=0.31430000 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=0.16430000 Y=0.52010000 Z=0.48000000 MULT= 4 ISPLIT= 8 -15: X=0.83570000 Y=0.47990000 Z=0.98000000 -15: X=0.33570000 Y=0.52010000 Z=0.98000000 -15: X=0.66430000 Y=0.47990000 Z=0.48000000 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 -16: X=0.08960000 Y=0.05720000 Z=0.40460000 MULT= 4 ISPLIT= 8 -16: X=0.91040000 Y=0.94280000 Z=0.90460000 -16: X=0.41040000 Y=0.05720000 Z=0.90460000 -16: X=0.58960000 Y=0.94280000 Z=0.40460000 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=0.17700000 Y=0.36530000 Z=0.31580000 MULT= 4 ISPLIT= 8 -17: X=0.82300000 Y=0.63470000 Z=0.81580000 -17: X=0.32300000 Y=0.36530000 Z=0.81580000 -17: X=0.67700000 Y=0.63470000 Z=0.31580000 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=0.38300000 Y=0.33010000 Z=0.18520000 MULT= 4 ISPLIT= 8 -18: X=0.61700000 Y=0.66990000 Z=0.68520000 -18: X=0.11700000 Y=0.33010000 Z=0.68520000 -18: X=0.88300000 Y=0.66990000 Z=0.18520000 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=0.46150000 Y=0.08870000 Z=0.10530000 MULT= 4 ISPLIT= 8 -19: X=0.53850000 Y=0.91130000 Z=0.60530000 -19: X=0.03850000 Y=0.08870000 Z=0.60530000 -19: X=0.96150000 Y=0.91130000 Z=0.10530000 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 -20: X=0.53370000 Y=0.16290000 Z=0.52120000 MULT= 4 ISPLIT= 8 -20: X=0.46630000 Y=0.83710000 Z=0.02120000 -20: X=0.96630000 Y=0.16290000 Z=0.02120000 -20: X=0.03370000 Y=0.83710000 Z=0.52120000 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=0.13910000 Y=0.17430000 Z=0.17510000 MULT= 4 ISPLIT= 8 -21: X=0.86090000 Y=0.82570000 Z=0.67510000 -21: X=0.36090000 Y=0.17430000 Z=0.67510000 -21: X=0.63910000 Y=0.82570000 Z=0.17510000 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=0.04960000 Y=0.40970000 Z=0.09520000 MULT= 4 ISPLIT= 8 -22: X=0.95040000 Y=0.59030000 Z=0.59520000 -22: X=0.45040000 Y=0.40970000 Z=0.59520000 -22: X=0.54960000 Y=0.59030000 Z=0.09520000 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=0.54260000 Y=0.32940000 Z=0.02480000 MULT= 4 ISPLIT= 8 -23: X=0.45740000 Y=0.67060000 Z=0.52480000 -23: X=0.95740000 Y=0.32940000 Z=0.52480000 -23: X=0.04260000 Y=0.67060000 Z=0.02480000 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 -24: X=0.27410000 Y=0.74940000 Z=0.26050000 MULT= 4 ISPLIT= 8 -24: X=0.72590000 Y=0.25060000 Z=0.76050000 -24: X=0.22590000 Y=0.74940000 Z=0.76050000 -24: X=0.77410000 Y=0.25060000 Z=0.26050000 Cl NPT= 781 R0=.000100000 RMT= 2.46 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000