H LATTICE,NONEQUIV.ATOMS 2 152 P3121 MODE OF CALC=RELA unit=bohr 8.588805 8.588805 9.756656 90.000000 90.000000120.000000 ATOM -1: X=0.55580000 Y=0.00000000 Z=0.33333333 MULT= 3 ISPLIT= 8 -1: X=0.00000000 Y=0.55580000 Z=0.66666666 -1: X=0.44420000 Y=0.44420000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 1.38 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.39320000 Y=0.08500000 Z=0.08643000 MULT= 6 ISPLIT= 8 -2: X=0.91500000 Y=0.30820000 Z=0.41976333 -2: X=0.08500000 Y=0.39320000 Z=0.91357000 -2: X=0.69180000 Y=0.60680000 Z=0.75309667 -2: X=0.60680000 Y=0.69180000 Z=0.24690333 -2: X=0.30820000 Y=0.91500000 Z=0.58023667 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