R LATTICE,NONEQUIV.ATOMS 8 148 R-3 MODE OF CALC=RELA unit=bohr 19.213979 19.213979 35.848291 90.000000 90.000000120.000000 ATOM -1: X=0.25605000 Y=0.25605000 Z=0.25605000 MULT= 2 ISPLIT= 4 -1: X=0.74395000 Y=0.74395000 Z=0.74395000 Mg NPT= 781 R0=.000100000 RMT= 1.94 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=0.33285000 Y=0.01280000 Z=0.94007000 MULT= 6 ISPLIT= 8 -2: X=0.66715000 Y=0.98720000 Z=0.05993000 -2: X=0.01280000 Y=0.94007000 Z=0.33285000 -2: X=0.98720000 Y=0.05993000 Z=0.66715000 -2: X=0.94007000 Y=0.33285000 Z=0.01280000 -2: X=0.05993000 Y=0.66715000 Z=0.98720000 Te NPT= 781 R0=.000010000 RMT= 1.87 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.47065000 Y=0.57963000 Z=0.17741000 MULT= 6 ISPLIT= 8 -3: X=0.52935000 Y=0.42037000 Z=0.82259000 -3: X=0.57963000 Y=0.17741000 Z=0.47065000 -3: X=0.42037000 Y=0.82259000 Z=0.52935000 -3: X=0.17741000 Y=0.47065000 Z=0.57963000 -3: X=0.82259000 Y=0.52935000 Z=0.42037000 Te NPT= 781 R0=.000010000 RMT= 1.87 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.08633000 Y=0.08633000 Z=0.08633000 MULT= 2 ISPLIT= 4 -4: X=0.91367000 Y=0.91367000 Z=0.91367000 O NPT= 781 R0=.000100000 RMT= 1.61 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 -5: X=0.39561000 Y=0.07955000 Z=0.10240000 MULT= 6 ISPLIT= 8 -5: X=0.60439000 Y=0.92045000 Z=0.89760000 -5: X=0.07955000 Y=0.10240000 Z=0.39561000 -5: X=0.92045000 Y=0.89760000 Z=0.60439000 -5: X=0.10240000 Y=0.39561000 Z=0.07955000 -5: X=0.89760000 Y=0.60439000 Z=0.92045000 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.05284000 Y=0.30256000 Z=0.80003000 MULT= 6 ISPLIT= 8 -6: X=0.94716000 Y=0.69744000 Z=0.19997000 -6: X=0.30256000 Y=0.80003000 Z=0.05284000 -6: X=0.69744000 Y=0.19997000 Z=0.94716000 -6: X=0.80003000 Y=0.05284000 Z=0.30256000 -6: X=0.19997000 Y=0.94716000 Z=0.69744000 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.61499000 Y=0.37687000 Z=0.30270000 MULT= 6 ISPLIT= 8 -7: X=0.38501000 Y=0.62313000 Z=0.69730000 -7: X=0.37687000 Y=0.30270000 Z=0.61499000 -7: X=0.62313000 Y=0.69730000 Z=0.38501000 -7: X=0.30270000 Y=0.61499000 Z=0.37687000 -7: X=0.69730000 Y=0.38501000 Z=0.62313000 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.36492000 Y=0.45482000 Z=0.12112000 MULT= 6 ISPLIT= 8 -8: X=0.63508000 Y=0.54518000 Z=0.87888000 -8: X=0.45482000 Y=0.12112000 Z=0.36492000 -8: X=0.54518000 Y=0.87888000 Z=0.63508000 -8: X=0.12112000 Y=0.36492000 Z=0.45482000 -8: X=0.87888000 Y=0.63508000 Z=0.54518000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000