H LATTICE,NONEQUIV.ATOMS 18 158 P3c1 MODE OF CALC=RELA unit=bohr 24.328334 24.328334 17.459180 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.37970000 MULT= 2 ISPLIT= 4 -1: X=0.33333333 Y=0.66666667 Z=0.87970000 O NPT= 781 R0=.000100000 RMT= 1.40 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 -2: X=0.33333333 Y=0.66666667 Z=0.03330000 MULT= 2 ISPLIT= 4 -2: X=0.33333333 Y=0.66666667 Z=0.53330000 P NPT= 781 R0=.000100000 RMT= 1.27 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20852000 Y=0.44512000 Z=0.21520000 MULT= 6 ISPLIT= 8 -3: X=0.55488000 Y=0.76340000 Z=0.21520000 -3: X=0.55488000 Y=0.79148000 Z=0.71520000 -3: X=0.23660000 Y=0.79148000 Z=0.21520000 -3: X=0.20852000 Y=0.76340000 Z=0.71520000 -3: X=0.23660000 Y=0.44512000 Z=0.71520000 P NPT= 781 R0=.000100000 RMT= 1.27 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.30940000 Y=0.43180000 Z=0.30000000 MULT= 6 ISPLIT= 8 -4: X=0.56820000 Y=0.87760000 Z=0.30000000 -4: X=0.56820000 Y=0.69060000 Z=0.80000000 -4: X=0.12240000 Y=0.69060000 Z=0.30000000 -4: X=0.30940000 Y=0.87760000 Z=0.80000000 -4: X=0.12240000 Y=0.43180000 Z=0.80000000 F NPT= 781 R0=.000100000 RMT= 1.56 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 -5: X=0.16690000 Y=0.33460000 Z=0.11040000 MULT= 6 ISPLIT= 8 -5: X=0.66540000 Y=0.83230000 Z=0.11040000 -5: X=0.66540000 Y=0.83310000 Z=0.61040000 -5: X=0.16770000 Y=0.83310000 Z=0.11040000 -5: X=0.16690000 Y=0.83230000 Z=0.61040000 -5: X=0.16770000 Y=0.33460000 Z=0.61040000 F NPT= 781 R0=.000100000 RMT= 1.56 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 -6: X=0.30020000 Y=0.54070000 Z=0.09550000 MULT= 6 ISPLIT= 8 -6: X=0.45930000 Y=0.75950000 Z=0.09550000 -6: X=0.45930000 Y=0.69980000 Z=0.59550000 -6: X=0.24050000 Y=0.69980000 Z=0.09550000 -6: X=0.30020000 Y=0.75950000 Z=0.59550000 -6: X=0.24050000 Y=0.54070000 Z=0.59550000 O NPT= 781 R0=.000100000 RMT= 1.40 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=0.66666667 Y=0.33333333 Z=0.47000000 MULT= 2 ISPLIT= 4 -7: X=0.66666667 Y=0.33333333 Z=0.97000000 P NPT= 781 R0=.000100000 RMT= 1.27 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.56265000 Y=0.11326000 Z=0.14900000 MULT= 6 ISPLIT= 8 -8: X=0.88674000 Y=0.44939000 Z=0.14900000 -8: X=0.88674000 Y=0.43735000 Z=0.64900000 -8: X=0.55061000 Y=0.43735000 Z=0.14900000 -8: X=0.56265000 Y=0.44939000 Z=0.64900000 -8: X=0.55061000 Y=0.11326000 Z=0.64900000 P NPT= 781 R0=.000100000 RMT= 1.27 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.45240000 Y=0.09920000 Z=0.23170000 MULT= 6 ISPLIT= 8 -9: X=0.90080000 Y=0.35320000 Z=0.23170000 -9: X=0.90080000 Y=0.54760000 Z=0.73170000 -9: X=0.64680000 Y=0.54760000 Z=0.23170000 -9: X=0.45240000 Y=0.35320000 Z=0.73170000 -9: X=0.64680000 Y=0.09920000 Z=0.73170000 F NPT= 781 R0=.000100000 RMT= 1.56 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 -10: X=0.49260000 Y=0.00200000 Z=0.04450000 MULT= 6 ISPLIT= 8 -10: X=0.99800000 Y=0.49060000 Z=0.04450000 -10: X=0.99800000 Y=0.50740000 Z=0.54450000 -10: X=0.50940000 Y=0.50740000 Z=0.04450000 -10: X=0.49260000 Y=0.49060000 Z=0.54450000 -10: X=0.50940000 Y=0.00200000 Z=0.54450000 F NPT= 781 R0=.000100000 RMT= 1.56 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 -11: X=0.66666667 Y=0.33333333 Z=0.30950000 MULT= 2 ISPLIT= 4 -11: X=0.66666667 Y=0.33333333 Z=0.80950000 O NPT= 781 R0=.000100000 RMT= 1.40 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 -12: X=0.56790000 Y=0.21120000 Z=0.03000000 MULT= 6 ISPLIT= 8 -12: X=0.78880000 Y=0.35670000 Z=0.03000000 -12: X=0.78880000 Y=0.43210000 Z=0.53000000 -12: X=0.64330000 Y=0.43210000 Z=0.03000000 -12: X=0.56790000 Y=0.35670000 Z=0.53000000 -12: X=0.64330000 Y=0.21120000 Z=0.53000000 O NPT= 781 R0=.000100000 RMT= 1.40 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 -13: X=0.00000000 Y=0.00000000 Z=0.07700000 MULT= 2 ISPLIT= 4 -13: X=0.00000000 Y=0.00000000 Z=0.57700000 P NPT= 781 R0=.000100000 RMT= 1.27 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.21499000 Y=0.06150000 Z=0.40000000 MULT= 6 ISPLIT= 8 -14: X=0.93850000 Y=0.15349000 Z=0.40000000 -14: X=0.93850000 Y=0.78501000 Z=0.90000000 -14: X=0.84651000 Y=0.78501000 Z=0.40000000 -14: X=0.21499000 Y=0.15349000 Z=0.90000000 -14: X=0.84651000 Y=0.06150000 Z=0.90000000 P NPT= 781 R0=.000100000 RMT= 1.27 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.25420000 Y=0.18040000 Z=0.31600000 MULT= 6 ISPLIT= 8 -15: X=0.81960000 Y=0.07380000 Z=0.31600000 -15: X=0.81960000 Y=0.74580000 Z=0.81600000 -15: X=0.92620000 Y=0.74580000 Z=0.31600000 -15: X=0.25420000 Y=0.07380000 Z=0.81600000 -15: X=0.92620000 Y=0.18040000 Z=0.81600000 F NPT= 781 R0=.000100000 RMT= 1.56 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 -16: X=0.32950000 Y=0.11350000 Z=0.49970000 MULT= 6 ISPLIT= 8 -16: X=0.88650000 Y=0.21600000 Z=0.49970000 -16: X=0.88650000 Y=0.67050000 Z=0.99970000 -16: X=0.78400000 Y=0.67050000 Z=0.49970000 -16: X=0.32950000 Y=0.21600000 Z=0.99970000 -16: X=0.78400000 Y=0.11350000 Z=0.99970000 F NPT= 781 R0=.000100000 RMT= 1.56 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 -17: X=0.00000000 Y=0.00000000 Z=0.23670000 MULT= 2 ISPLIT= 4 -17: X=0.00000000 Y=0.00000000 Z=0.73670000 O NPT= 781 R0=.000100000 RMT= 1.40 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 -18: X=0.12730000 Y=0.04660000 Z=0.01650000 MULT= 6 ISPLIT= 8 -18: X=0.95340000 Y=0.08070000 Z=0.01650000 -18: X=0.95340000 Y=0.87270000 Z=0.51650000 -18: X=0.91930000 Y=0.87270000 Z=0.01650000 -18: X=0.12730000 Y=0.08070000 Z=0.51650000 -18: X=0.91930000 Y=0.04660000 Z=0.51650000 O NPT= 781 R0=.000100000 RMT= 1.40 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000