B LATTICE,NONEQUIV.ATOMS 5 214 I4132 MODE OF CALC=RELA unit=bohr 23.850234 23.850234 23.850234 90.000000 90.000000 90.000000 ATOM -1: X=0.00443000 Y=0.00443000 Z=0.00443000 MULT= 8 ISPLIT= 4 -1: X=0.24557000 Y=0.75443000 Z=0.25443000 -1: X=0.00443000 Y=0.99557000 Z=0.49557000 -1: X=0.99557000 Y=0.49557000 Z=0.00443000 -1: X=0.25443000 Y=0.75443000 Z=0.74557000 -1: X=0.25443000 Y=0.24557000 Z=0.75443000 -1: X=0.99557000 Y=0.50443000 Z=0.49557000 -1: X=0.24557000 Y=0.24557000 Z=0.24557000 Te NPT= 781 R0=.000010000 RMT= 1.85 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=0.25250000 Z=0.50250000 MULT=12 ISPLIT= 8 -2: X=0.99750000 Y=0.87500000 Z=0.75250000 -2: X=0.12500000 Y=0.74750000 Z=0.99750000 -2: X=0.50250000 Y=0.12500000 Z=0.25250000 -2: X=0.87500000 Y=0.24750000 Z=0.50250000 -2: X=0.50250000 Y=0.87500000 Z=0.24750000 -2: X=0.87500000 Y=0.75250000 Z=0.99750000 -2: X=0.99750000 Y=0.12500000 Z=0.74750000 -2: X=0.75250000 Y=0.99750000 Z=0.87500000 -2: X=0.25250000 Y=0.50250000 Z=0.12500000 -2: X=0.74750000 Y=0.00250000 Z=0.37500000 -2: X=0.74750000 Y=0.99750000 Z=0.12500000 Ca NPT= 781 R0=.000050000 RMT= 1.86 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 ATOM -3: X=0.12500000 Y=0.24057000 Z=0.00943000 MULT=12 ISPLIT= 8 -3: X=0.00943000 Y=0.87500000 Z=0.25943000 -3: X=0.12500000 Y=0.75943000 Z=0.49057000 -3: X=0.00943000 Y=0.12500000 Z=0.24057000 -3: X=0.87500000 Y=0.25943000 Z=0.00943000 -3: X=0.49057000 Y=0.87500000 Z=0.74057000 -3: X=0.49057000 Y=0.12500000 Z=0.75943000 -3: X=0.87500000 Y=0.74057000 Z=0.49057000 -3: X=0.25943000 Y=0.00943000 Z=0.87500000 -3: X=0.24057000 Y=0.00943000 Z=0.12500000 -3: X=0.24057000 Y=0.99057000 Z=0.37500000 -3: X=0.75943000 Y=0.49057000 Z=0.12500000 Zn NPT= 781 R0=.000050000 RMT= 2.07 Z: 30.00000 LOCAL ROT MATRIX: -1.0000000 0.0000000 0.0000000 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 ATOM -4: X=0.11020000 Y=0.27600000 Z=0.28850000 MULT=24 ISPLIT= 8 -4: X=0.97400000 Y=0.86020000 Z=0.53850000 -4: X=0.11020000 Y=0.72400000 Z=0.21150000 -4: X=0.28850000 Y=0.11020000 Z=0.27600000 -4: X=0.88980000 Y=0.22400000 Z=0.28850000 -4: X=0.52600000 Y=0.86020000 Z=0.46150000 -4: X=0.13980000 Y=0.03850000 Z=0.52600000 -4: X=0.52600000 Y=0.13980000 Z=0.03850000 -4: X=0.88980000 Y=0.77600000 Z=0.21150000 -4: X=0.71150000 Y=0.38980000 Z=0.27600000 -4: X=0.97400000 Y=0.13980000 Z=0.96150000 -4: X=0.36020000 Y=0.96150000 Z=0.02600000 -4: X=0.28850000 Y=0.88980000 Z=0.22400000 -4: X=0.36020000 Y=0.03850000 Z=0.47400000 -4: X=0.71150000 Y=0.61020000 Z=0.22400000 -4: X=0.13980000 Y=0.96150000 Z=0.97400000 -4: X=0.53850000 Y=0.97400000 Z=0.86020000 -4: X=0.27600000 Y=0.28850000 Z=0.11020000 -4: X=0.96150000 Y=0.02600000 Z=0.36020000 -4: X=0.72400000 Y=0.21150000 Z=0.11020000 -4: X=0.53850000 Y=0.02600000 Z=0.63980000 -4: X=0.72400000 Y=0.78850000 Z=0.38980000 -4: X=0.96150000 Y=0.97400000 Z=0.13980000 -4: X=0.27600000 Y=0.71150000 Z=0.38980000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -5: X=0.03140000 Y=0.14250000 Z=0.44120000 MULT=24 ISPLIT= 8 -5: X=0.10750000 Y=0.78140000 Z=0.69120000 -5: X=0.03140000 Y=0.85750000 Z=0.05880000 -5: X=0.44120000 Y=0.03140000 Z=0.14250000 -5: X=0.96860000 Y=0.35750000 Z=0.44120000 -5: X=0.39250000 Y=0.78140000 Z=0.30880000 -5: X=0.21860000 Y=0.19120000 Z=0.39250000 -5: X=0.39250000 Y=0.21860000 Z=0.19120000 -5: X=0.96860000 Y=0.64250000 Z=0.05880000 -5: X=0.55880000 Y=0.46860000 Z=0.14250000 -5: X=0.10750000 Y=0.21860000 Z=0.80880000 -5: X=0.28140000 Y=0.80880000 Z=0.89250000 -5: X=0.44120000 Y=0.96860000 Z=0.35750000 -5: X=0.28140000 Y=0.19120000 Z=0.60750000 -5: X=0.55880000 Y=0.53140000 Z=0.35750000 -5: X=0.21860000 Y=0.80880000 Z=0.10750000 -5: X=0.69120000 Y=0.10750000 Z=0.78140000 -5: X=0.14250000 Y=0.44120000 Z=0.03140000 -5: X=0.80880000 Y=0.89250000 Z=0.28140000 -5: X=0.85750000 Y=0.05880000 Z=0.03140000 -5: X=0.69120000 Y=0.89250000 Z=0.71860000 -5: X=0.85750000 Y=0.94120000 Z=0.46860000 -5: X=0.80880000 Y=0.10750000 Z=0.21860000 -5: X=0.14250000 Y=0.55880000 Z=0.46860000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000