H LATTICE,NONEQUIV.ATOMS 13 185 P63cm MODE OF CALC=RELA unit=bohr 20.683053 20.683053 27.884799 90.000000 90.000000120.000000 ATOM -1: X=0.34420000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT= 8 -1: X=0.34420000 Y=0.34420000 Z=0.00000000 -1: X=0.00000000 Y=0.34420000 Z=0.50000000 -1: X=0.65580000 Y=0.00000000 Z=0.00000000 -1: X=0.65580000 Y=0.65580000 Z=0.50000000 -1: X=0.00000000 Y=0.65580000 Z=0.00000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.66250000 Y=0.00000000 Z=0.35150000 MULT= 6 ISPLIT= 8 -2: X=0.66250000 Y=0.66250000 Z=0.85150000 -2: X=0.00000000 Y=0.66250000 Z=0.35150000 -2: X=0.33750000 Y=0.00000000 Z=0.85150000 -2: X=0.33750000 Y=0.33750000 Z=0.35150000 -2: X=0.00000000 Y=0.33750000 Z=0.85150000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.32050000 Y=0.00000000 Z=0.18140000 MULT= 6 ISPLIT= 8 -3: X=0.32050000 Y=0.32050000 Z=0.68140000 -3: X=0.00000000 Y=0.32050000 Z=0.18140000 -3: X=0.67950000 Y=0.00000000 Z=0.68140000 -3: X=0.67950000 Y=0.67950000 Z=0.18140000 -3: X=0.00000000 Y=0.67950000 Z=0.68140000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.09930000 MULT= 2 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.59930000 Ga NPT= 781 R0=.000050000 RMT= 1.65 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.40640000 MULT= 2 ISPLIT= 4 -5: X=0.00000000 Y=0.00000000 Z=0.90640000 Ga NPT= 781 R0=.000050000 RMT= 1.65 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33333333 Y=0.66666667 Z=0.08280000 MULT= 4 ISPLIT= 4 -6: X=0.66666666 Y=0.33333333 Z=0.58280000 -6: X=0.66666667 Y=0.33333333 Z=0.08280000 -6: X=0.33333334 Y=0.66666667 Z=0.58280000 Ga NPT= 781 R0=.000050000 RMT= 1.65 Z: 31.00000 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=0.27590000 MULT= 4 ISPLIT= 4 -7: X=0.66666666 Y=0.33333333 Z=0.77590000 -7: X=0.66666667 Y=0.33333333 Z=0.27590000 -7: X=0.33333334 Y=0.66666667 Z=0.77590000 Ga NPT= 781 R0=.000050000 RMT= 1.65 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.14050000 Y=0.00000000 Z=0.65050000 MULT= 6 ISPLIT= 8 -8: X=0.14050000 Y=0.14050000 Z=0.15050000 -8: X=0.00000000 Y=0.14050000 Z=0.65050000 -8: X=0.85950000 Y=0.00000000 Z=0.15050000 -8: X=0.85950000 Y=0.85950000 Z=0.65050000 -8: X=0.00000000 Y=0.85950000 Z=0.15050000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.12550000 Y=0.00000000 Z=0.00470000 MULT= 6 ISPLIT= 8 -9: X=0.12550000 Y=0.12550000 Z=0.50470000 -9: X=0.00000000 Y=0.12550000 Z=0.00470000 -9: X=0.87450000 Y=0.00000000 Z=0.50470000 -9: X=0.87450000 Y=0.87450000 Z=0.00470000 -9: X=0.00000000 Y=0.87450000 Z=0.50470000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.14460000 Y=0.00000000 Z=0.35170000 MULT= 6 ISPLIT= 8 -10: X=0.14460000 Y=0.14460000 Z=0.85170000 -10: X=0.00000000 Y=0.14460000 Z=0.35170000 -10: X=0.85540000 Y=0.00000000 Z=0.85170000 -10: X=0.85540000 Y=0.85540000 Z=0.35170000 -10: X=0.00000000 Y=0.85540000 Z=0.85170000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.19110000 Y=0.52200000 Z=0.33250000 MULT=12 ISPLIT= 8 -11: X=0.66910000 Y=0.19110000 Z=0.83250000 -11: X=0.52200000 Y=0.19110000 Z=0.33250000 -11: X=0.47800000 Y=0.66910000 Z=0.33250000 -11: X=0.33090000 Y=0.52200000 Z=0.83250000 -11: X=0.80890000 Y=0.47800000 Z=0.83250000 -11: X=0.80890000 Y=0.33090000 Z=0.33250000 -11: X=0.33090000 Y=0.80890000 Z=0.33250000 -11: X=0.47800000 Y=0.80890000 Z=0.83250000 -11: X=0.52200000 Y=0.33090000 Z=0.83250000 -11: X=0.66910000 Y=0.47800000 Z=0.33250000 -11: X=0.19110000 Y=0.66910000 Z=0.83250000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.33680000 Y=0.53810000 Z=0.18030000 MULT=12 ISPLIT= 8 -12: X=0.79870000 Y=0.33680000 Z=0.68030000 -12: X=0.53810000 Y=0.33680000 Z=0.18030000 -12: X=0.46190000 Y=0.79870000 Z=0.18030000 -12: X=0.20130000 Y=0.53810000 Z=0.68030000 -12: X=0.66320000 Y=0.46190000 Z=0.68030000 -12: X=0.66320000 Y=0.20130000 Z=0.18030000 -12: X=0.20130000 Y=0.66320000 Z=0.18030000 -12: X=0.46190000 Y=0.66320000 Z=0.68030000 -12: X=0.53810000 Y=0.20130000 Z=0.68030000 -12: X=0.79870000 Y=0.46190000 Z=0.18030000 -12: X=0.33680000 Y=0.79870000 Z=0.68030000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.18190000 Y=0.51310000 Z=0.02460000 MULT=12 ISPLIT= 8 -13: X=0.66880000 Y=0.18190000 Z=0.52460000 -13: X=0.51310000 Y=0.18190000 Z=0.02460000 -13: X=0.48690000 Y=0.66880000 Z=0.02460000 -13: X=0.33120000 Y=0.51310000 Z=0.52460000 -13: X=0.81810000 Y=0.48690000 Z=0.52460000 -13: X=0.81810000 Y=0.33120000 Z=0.02460000 -13: X=0.33120000 Y=0.81810000 Z=0.02460000 -13: X=0.48690000 Y=0.81810000 Z=0.52460000 -13: X=0.51310000 Y=0.33120000 Z=0.52460000 -13: X=0.66880000 Y=0.48690000 Z=0.02460000 -13: X=0.18190000 Y=0.66880000 Z=0.52460000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000