B LATTICE,NONEQUIV.ATOMS 3 230 Ia-3d MODE OF CALC=RELA unit=bohr 25.307212 25.307212 25.307212 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 8 ISPLIT= 4 -1: X=0.25000000 Y=0.75000000 Z=0.25000000 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 -1: X=0.25000000 Y=0.75000000 Z=0.75000000 -1: X=0.25000000 Y=0.25000000 Z=0.75000000 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 -1: X=0.25000000 Y=0.25000000 Z=0.25000000 Te NPT= 781 R0=.000010000 RMT= 2.01 Z: 52.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.12500000 Y=0.70840000 Z=0.54160000 MULT=24 ISPLIT= 8 -2: X=0.87500000 Y=0.29160000 Z=0.45840000 -2: X=0.54160000 Y=0.87500000 Z=0.79160000 -2: X=0.95840000 Y=0.62500000 Z=0.70840000 -2: X=0.12500000 Y=0.29160000 Z=0.95840000 -2: X=0.87500000 Y=0.70840000 Z=0.04160000 -2: X=0.54160000 Y=0.12500000 Z=0.70840000 -2: X=0.45840000 Y=0.87500000 Z=0.29160000 -2: X=0.87500000 Y=0.79160000 Z=0.54160000 -2: X=0.12500000 Y=0.20840000 Z=0.45840000 -2: X=0.95840000 Y=0.87500000 Z=0.20840000 -2: X=0.54160000 Y=0.62500000 Z=0.29160000 -2: X=0.95840000 Y=0.12500000 Z=0.29160000 -2: X=0.54160000 Y=0.37500000 Z=0.20840000 -2: X=0.87500000 Y=0.20840000 Z=0.95840000 -2: X=0.12500000 Y=0.79160000 Z=0.04160000 -2: X=0.79160000 Y=0.54160000 Z=0.87500000 -2: X=0.70840000 Y=0.95840000 Z=0.62500000 -2: X=0.70840000 Y=0.54160000 Z=0.12500000 -2: X=0.29160000 Y=0.45840000 Z=0.87500000 -2: X=0.70840000 Y=0.45840000 Z=0.37500000 -2: X=0.79160000 Y=0.04160000 Z=0.12500000 -2: X=0.29160000 Y=0.95840000 Z=0.12500000 -2: X=0.70840000 Y=0.04160000 Z=0.87500000 Hg NPT= 781 R0=.000005000 RMT= 2.41 Z: 80.00000 LOCAL ROT MATRIX: -1.0000000 0.0000000 0.0000000 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 ATOM -3: X=0.11000000 Y=0.21500000 Z=0.28500000 MULT=48 ISPLIT= 8 -3: X=0.89000000 Y=0.78500000 Z=0.71500000 -3: X=0.03500000 Y=0.86000000 Z=0.53500000 -3: X=0.46500000 Y=0.64000000 Z=0.96500000 -3: X=0.11000000 Y=0.78500000 Z=0.21500000 -3: X=0.89000000 Y=0.21500000 Z=0.78500000 -3: X=0.28500000 Y=0.11000000 Z=0.21500000 -3: X=0.71500000 Y=0.89000000 Z=0.78500000 -3: X=0.89000000 Y=0.28500000 Z=0.28500000 -3: X=0.11000000 Y=0.71500000 Z=0.71500000 -3: X=0.46500000 Y=0.86000000 Z=0.46500000 -3: X=0.03500000 Y=0.64000000 Z=0.03500000 -3: X=0.14000000 Y=0.03500000 Z=0.46500000 -3: X=0.36000000 Y=0.46500000 Z=0.03500000 -3: X=0.46500000 Y=0.14000000 Z=0.03500000 -3: X=0.03500000 Y=0.36000000 Z=0.46500000 -3: X=0.89000000 Y=0.71500000 Z=0.21500000 -3: X=0.11000000 Y=0.28500000 Z=0.78500000 -3: X=0.71500000 Y=0.39000000 Z=0.21500000 -3: X=0.28500000 Y=0.61000000 Z=0.78500000 -3: X=0.03500000 Y=0.14000000 Z=0.96500000 -3: X=0.46500000 Y=0.36000000 Z=0.53500000 -3: X=0.36000000 Y=0.96500000 Z=0.96500000 -3: X=0.14000000 Y=0.53500000 Z=0.53500000 -3: X=0.28500000 Y=0.89000000 Z=0.28500000 -3: X=0.71500000 Y=0.11000000 Z=0.71500000 -3: X=0.36000000 Y=0.03500000 Z=0.53500000 -3: X=0.14000000 Y=0.46500000 Z=0.96500000 -3: X=0.71500000 Y=0.61000000 Z=0.28500000 -3: X=0.28500000 Y=0.39000000 Z=0.71500000 -3: X=0.14000000 Y=0.96500000 Z=0.03500000 -3: X=0.36000000 Y=0.53500000 Z=0.46500000 -3: X=0.53500000 Y=0.03500000 Z=0.86000000 -3: X=0.96500000 Y=0.46500000 Z=0.64000000 -3: X=0.21500000 Y=0.28500000 Z=0.11000000 -3: X=0.78500000 Y=0.71500000 Z=0.89000000 -3: X=0.96500000 Y=0.96500000 Z=0.36000000 -3: X=0.53500000 Y=0.53500000 Z=0.14000000 -3: X=0.78500000 Y=0.21500000 Z=0.11000000 -3: X=0.21500000 Y=0.78500000 Z=0.89000000 -3: X=0.53500000 Y=0.96500000 Z=0.64000000 -3: X=0.96500000 Y=0.53500000 Z=0.86000000 -3: X=0.78500000 Y=0.78500000 Z=0.39000000 -3: X=0.21500000 Y=0.21500000 Z=0.61000000 -3: X=0.96500000 Y=0.03500000 Z=0.14000000 -3: X=0.53500000 Y=0.46500000 Z=0.36000000 -3: X=0.21500000 Y=0.71500000 Z=0.39000000 -3: X=0.78500000 Y=0.28500000 Z=0.61000000 O NPT= 781 R0=.000100000 RMT= 1.73 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000