P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 17.525320 10.481744 8.547609 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 1.77 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=0.22580000 Y=0.25000000 Z=0.51550000 MULT= 4 ISPLIT= 8 -2: X=0.77420000 Y=0.75000000 Z=0.48450000 -2: X=0.72580000 Y=0.25000000 Z=0.98450000 -2: X=0.27420000 Y=0.75000000 Z=0.01550000 Mg NPT= 781 R0=.000100000 RMT= 1.77 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.40360000 Y=0.25000000 Z=0.07500000 MULT= 4 ISPLIT= 8 -3: X=0.59640000 Y=0.75000000 Z=0.92500000 -3: X=0.90360000 Y=0.25000000 Z=0.42500000 -3: X=0.09640000 Y=0.75000000 Z=0.57500000 Si NPT= 781 R0=.000100000 RMT= 1.35 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.41010000 Y=0.25000000 Z=0.73250000 MULT= 4 ISPLIT= 8 -4: X=0.58990000 Y=0.75000000 Z=0.26750000 -4: X=0.91010000 Y=0.25000000 Z=0.76750000 -4: X=0.08990000 Y=0.75000000 Z=0.23250000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.05930000 Y=0.25000000 Z=0.27290000 MULT= 4 ISPLIT= 8 -5: X=0.94070000 Y=0.75000000 Z=0.72710000 -5: X=0.55930000 Y=0.25000000 Z=0.22710000 -5: X=0.44070000 Y=0.75000000 Z=0.77290000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.33080000 Y=0.02330000 Z=0.23620000 MULT= 8 ISPLIT= 8 -6: X=0.66920000 Y=0.97670000 Z=0.76380000 -6: X=0.83080000 Y=0.02330000 Z=0.26380000 -6: X=0.16920000 Y=0.97670000 Z=0.73620000 -6: X=0.16920000 Y=0.52330000 Z=0.73620000 -6: X=0.83080000 Y=0.47670000 Z=0.26380000 -6: X=0.66920000 Y=0.52330000 Z=0.76380000 -6: X=0.33080000 Y=0.47670000 Z=0.23620000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000