B LATTICE,NONEQUIV.ATOMS 4 230 Ia-3d MODE OF CALC=RELA unit=bohr 23.357771 23.357771 23.357771 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= 1.93 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=0.37500000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT=-2 -2: X=0.62500000 Y=0.00000000 Z=0.75000000 -2: X=0.25000000 Y=0.12500000 Z=0.50000000 -2: X=0.25000000 Y=0.37500000 Z=0.00000000 -2: X=0.62500000 Y=0.50000000 Z=0.25000000 -2: X=0.37500000 Y=0.50000000 Z=0.75000000 -2: X=0.25000000 Y=0.87500000 Z=0.00000000 -2: X=0.25000000 Y=0.62500000 Z=0.50000000 -2: X=0.50000000 Y=0.25000000 Z=0.12500000 -2: X=0.00000000 Y=0.25000000 Z=0.37500000 -2: X=0.50000000 Y=0.75000000 Z=0.37500000 -2: X=0.00000000 Y=0.75000000 Z=0.12500000 Ga NPT= 781 R0=.000050000 RMT= 1.81 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.12500000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT= 8 -3: X=0.87500000 Y=0.00000000 Z=0.75000000 -3: X=0.25000000 Y=0.87500000 Z=0.50000000 -3: X=0.25000000 Y=0.62500000 Z=0.00000000 -3: X=0.25000000 Y=0.12500000 Z=0.00000000 -3: X=0.75000000 Y=0.87500000 Z=0.00000000 -3: X=0.87500000 Y=0.50000000 Z=0.25000000 -3: X=0.12500000 Y=0.50000000 Z=0.75000000 -3: X=0.50000000 Y=0.25000000 Z=0.87500000 -3: X=0.00000000 Y=0.25000000 Z=0.62500000 -3: X=0.00000000 Y=0.25000000 Z=0.12500000 -3: X=0.00000000 Y=0.75000000 Z=0.87500000 Na NPT= 781 R0=.000100000 RMT= 2.25 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -4: X=0.10545000 Y=0.20400000 Z=0.28048000 MULT=48 ISPLIT= 8 -4: X=0.89455000 Y=0.79600000 Z=0.71952000 -4: X=0.04600000 Y=0.85545000 Z=0.53048000 -4: X=0.45400000 Y=0.64455000 Z=0.96952000 -4: X=0.10545000 Y=0.79600000 Z=0.21952000 -4: X=0.89455000 Y=0.20400000 Z=0.78048000 -4: X=0.28048000 Y=0.10545000 Z=0.20400000 -4: X=0.71952000 Y=0.89455000 Z=0.79600000 -4: X=0.89455000 Y=0.29600000 Z=0.28048000 -4: X=0.10545000 Y=0.70400000 Z=0.71952000 -4: X=0.45400000 Y=0.85545000 Z=0.46952000 -4: X=0.04600000 Y=0.64455000 Z=0.03048000 -4: X=0.14455000 Y=0.03048000 Z=0.45400000 -4: X=0.35545000 Y=0.46952000 Z=0.04600000 -4: X=0.45400000 Y=0.14455000 Z=0.03048000 -4: X=0.04600000 Y=0.35545000 Z=0.46952000 -4: X=0.89455000 Y=0.70400000 Z=0.21952000 -4: X=0.10545000 Y=0.29600000 Z=0.78048000 -4: X=0.71952000 Y=0.39455000 Z=0.20400000 -4: X=0.28048000 Y=0.60545000 Z=0.79600000 -4: X=0.04600000 Y=0.14455000 Z=0.96952000 -4: X=0.45400000 Y=0.35545000 Z=0.53048000 -4: X=0.35545000 Y=0.96952000 Z=0.95400000 -4: X=0.14455000 Y=0.53048000 Z=0.54600000 -4: X=0.28048000 Y=0.89455000 Z=0.29600000 -4: X=0.71952000 Y=0.10545000 Z=0.70400000 -4: X=0.35545000 Y=0.03048000 Z=0.54600000 -4: X=0.14455000 Y=0.46952000 Z=0.95400000 -4: X=0.71952000 Y=0.60545000 Z=0.29600000 -4: X=0.28048000 Y=0.39455000 Z=0.70400000 -4: X=0.14455000 Y=0.96952000 Z=0.04600000 -4: X=0.35545000 Y=0.53048000 Z=0.45400000 -4: X=0.53048000 Y=0.04600000 Z=0.85545000 -4: X=0.96952000 Y=0.45400000 Z=0.64455000 -4: X=0.20400000 Y=0.28048000 Z=0.10545000 -4: X=0.79600000 Y=0.71952000 Z=0.89455000 -4: X=0.96952000 Y=0.95400000 Z=0.35545000 -4: X=0.53048000 Y=0.54600000 Z=0.14455000 -4: X=0.79600000 Y=0.21952000 Z=0.10545000 -4: X=0.20400000 Y=0.78048000 Z=0.89455000 -4: X=0.53048000 Y=0.95400000 Z=0.64455000 -4: X=0.96952000 Y=0.54600000 Z=0.85545000 -4: X=0.79600000 Y=0.78048000 Z=0.39455000 -4: X=0.20400000 Y=0.21952000 Z=0.60545000 -4: X=0.96952000 Y=0.04600000 Z=0.14455000 -4: X=0.53048000 Y=0.45400000 Z=0.35545000 -4: X=0.20400000 Y=0.71952000 Z=0.39455000 -4: X=0.79600000 Y=0.28048000 Z=0.60545000 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