H LATTICE,NONEQUIV.ATOMS 7 185 P63cm MODE OF CALC=RELA unit=bohr 11.461189 11.461189 21.949169 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.27160000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.77160000 Y NPT= 781 R0=.000010000 RMT= 1.91 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.23470000 MULT= 4 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.73470000 -2: X=0.66666667 Y=0.33333333 Z=0.23470000 -2: X=0.33333334 Y=0.66666667 Z=0.73470000 Y NPT= 781 R0=.000010000 RMT= 1.91 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33760000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -3: X=0.33760000 Y=0.33760000 Z=0.50000000 -3: X=0.00000000 Y=0.33760000 Z=0.00000000 -3: X=0.66240000 Y=0.00000000 Z=0.50000000 -3: X=0.66240000 Y=0.66240000 Z=0.00000000 -3: X=0.00000000 Y=0.66240000 Z=0.50000000 Ga NPT= 781 R0=.000050000 RMT= 1.81 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.31040000 Y=0.00000000 Z=0.15780000 MULT= 6 ISPLIT= 8 -4: X=0.31040000 Y=0.31040000 Z=0.65780000 -4: X=0.00000000 Y=0.31040000 Z=0.15780000 -4: X=0.68960000 Y=0.00000000 Z=0.65780000 -4: X=0.68960000 Y=0.68960000 Z=0.15780000 -4: X=0.00000000 Y=0.68960000 Z=0.65780000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.63940000 Y=0.00000000 Z=0.34190000 MULT= 6 ISPLIT= 8 -5: X=0.63940000 Y=0.63940000 Z=0.84190000 -5: X=0.00000000 Y=0.63940000 Z=0.34190000 -5: X=0.36060000 Y=0.00000000 Z=0.84190000 -5: X=0.36060000 Y=0.36060000 Z=0.34190000 -5: X=0.00000000 Y=0.36060000 Z=0.84190000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.43870000 MULT= 2 ISPLIT= 4 -6: X=0.00000000 Y=0.00000000 Z=0.93870000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.33333333 Y=0.66666667 Z=0.01610000 MULT= 4 ISPLIT= 4 -7: X=0.66666666 Y=0.33333333 Z=0.51610000 -7: X=0.66666667 Y=0.33333333 Z=0.01610000 -7: X=0.33333334 Y=0.66666667 Z=0.51610000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000