P LATTICE,NONEQUIV.ATOMS 7 100 P4bm MODE OF CALC=RELA unit=bohr 15.722521 15.722521 9.493795 90.000000 90.000000 90.000000 ATOM -1: X=0.67180000 Y=0.17180000 Z=0.01700000 MULT= 4 ISPLIT= 8 -1: X=0.82820000 Y=0.67180000 Z=0.01700000 -1: X=0.32820000 Y=0.82820000 Z=0.01700000 -1: X=0.17180000 Y=0.32820000 Z=0.01700000 Sr NPT= 781 R0=.000010000 RMT= 2.35 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.55800000 MULT= 2 ISPLIT=-2 -2: X=0.50000000 Y=0.50000000 Z=0.55800000 Ti NPT= 781 R0=.000050000 RMT= 1.73 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.13050000 Y=0.63050000 Z=0.53500000 MULT= 4 ISPLIT= 8 -3: X=0.36950000 Y=0.13050000 Z=0.53500000 -3: X=0.86950000 Y=0.36950000 Z=0.53500000 -3: X=0.63050000 Y=0.86950000 Z=0.53500000 Si NPT= 781 R0=.000100000 RMT= 1.38 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.50000000 Y=0.00000000 Z=0.65100000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.50000000 Z=0.65100000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12920000 Y=0.62920000 Z=0.19100000 MULT= 4 ISPLIT= 8 -5: X=0.37080000 Y=0.12920000 Z=0.19100000 -5: X=0.87080000 Y=0.37080000 Z=0.19100000 -5: X=0.62920000 Y=0.87080000 Z=0.19100000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.20150000 Y=0.09840000 Z=0.67800000 MULT= 8 ISPLIT= 8 -6: X=0.90160000 Y=0.20150000 Z=0.67800000 -6: X=0.29850000 Y=0.59840000 Z=0.67800000 -6: X=0.79850000 Y=0.90160000 Z=0.67800000 -6: X=0.40160000 Y=0.29850000 Z=0.67800000 -6: X=0.09840000 Y=0.79850000 Z=0.67800000 -6: X=0.70150000 Y=0.40160000 Z=0.67800000 -6: X=0.59840000 Y=0.70150000 Z=0.67800000 O NPT= 781 R0=.000100000 RMT= 1.56 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=0.00000000 Y=0.00000000 Z=0.20900000 MULT= 2 ISPLIT=-2 -7: X=0.50000000 Y=0.50000000 Z=0.20900000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000