H LATTICE,NONEQUIV.ATOMS 7 150 P321 MODE OF CALC=RELA unit=bohr 15.633704 15.633704 9.575242 90.000000 90.000000120.000000 ATOM -1: X=0.56632000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.00000000 Y=0.56632000 Z=0.00000000 -1: X=0.43368000 Y=0.43368000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.34 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ta NPT= 781 R0=.000005000 RMT= 2.03 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25548000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.00000000 Y=0.25548000 Z=0.50000000 -3: X=0.74452000 Y=0.74452000 Z=0.50000000 Ga NPT= 781 R0=.000050000 RMT= 1.79 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.22284000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.77716000 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=0.47577000 Y=0.16622000 Z=0.32570000 MULT= 6 ISPLIT= 8 -5: X=0.83378000 Y=0.30955000 Z=0.32570000 -5: X=0.16622000 Y=0.47577000 Z=0.67430000 -5: X=0.69045000 Y=0.52423000 Z=0.32570000 -5: X=0.52423000 Y=0.69045000 Z=0.67430000 -5: X=0.30955000 Y=0.83378000 Z=0.67430000 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=0.13192000 Y=0.22321000 Z=0.23849000 MULT= 6 ISPLIT= 8 -6: X=0.77679000 Y=0.90871000 Z=0.23849000 -6: X=0.22321000 Y=0.13192000 Z=0.76151000 -6: X=0.09129000 Y=0.86808000 Z=0.23849000 -6: X=0.86808000 Y=0.09129000 Z=0.76151000 -6: X=0.90871000 Y=0.77679000 Z=0.76151000 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=0.33333333 Y=0.66666667 Z=0.53716000 MULT= 2 ISPLIT= 4 -7: X=0.66666667 Y=0.33333333 Z=0.46284000 Si NPT= 781 R0=.000100000 RMT= 1.38 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000