B LATTICE,NONEQUIV.ATOMS 11 110 I41cd MODE OF CALC=RELA unit=bohr 22.265320 22.265320 44.670291 90.000000 90.000000 90.000000 ATOM -1: X=0.12980000 Y=0.35300000 Z=0.18850000 MULT= 8 ISPLIT= 8 -1: X=0.64700000 Y=0.62980000 Z=0.43850000 -1: X=0.87020000 Y=0.35300000 Z=0.68850000 -1: X=0.87020000 Y=0.64700000 Z=0.18850000 -1: X=0.64700000 Y=0.37020000 Z=0.93850000 -1: X=0.35300000 Y=0.37020000 Z=0.43850000 -1: X=0.12980000 Y=0.64700000 Z=0.68850000 -1: X=0.35300000 Y=0.62980000 Z=0.93850000 Zn NPT= 781 R0=.000050000 RMT= 2.28 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.35900000 Y=0.10720000 Z=0.20320000 MULT= 8 ISPLIT= 8 -2: X=0.89280000 Y=0.85900000 Z=0.45320000 -2: X=0.64100000 Y=0.10720000 Z=0.70320000 -2: X=0.64100000 Y=0.89280000 Z=0.20320000 -2: X=0.89280000 Y=0.14100000 Z=0.95320000 -2: X=0.10720000 Y=0.14100000 Z=0.45320000 -2: X=0.35900000 Y=0.89280000 Z=0.70320000 -2: X=0.10720000 Y=0.85900000 Z=0.95320000 Zn NPT= 781 R0=.000050000 RMT= 2.28 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.38410000 Y=0.38710000 Z=0.18610000 MULT= 8 ISPLIT= 8 -3: X=0.61290000 Y=0.88410000 Z=0.43610000 -3: X=0.61590000 Y=0.38710000 Z=0.68610000 -3: X=0.61590000 Y=0.61290000 Z=0.18610000 -3: X=0.61290000 Y=0.11590000 Z=0.93610000 -3: X=0.38710000 Y=0.11590000 Z=0.43610000 -3: X=0.38410000 Y=0.61290000 Z=0.68610000 -3: X=0.38710000 Y=0.88410000 Z=0.93610000 Zn NPT= 781 R0=.000050000 RMT= 2.28 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.10260000 Y=0.09810000 Z=0.07430000 MULT= 8 ISPLIT= 8 -4: X=0.90190000 Y=0.60260000 Z=0.32430000 -4: X=0.89740000 Y=0.09810000 Z=0.57430000 -4: X=0.89740000 Y=0.90190000 Z=0.07430000 -4: X=0.90190000 Y=0.39740000 Z=0.82430000 -4: X=0.09810000 Y=0.39740000 Z=0.32430000 -4: X=0.10260000 Y=0.90190000 Z=0.57430000 -4: X=0.09810000 Y=0.60260000 Z=0.82430000 Zn NPT= 781 R0=.000050000 RMT= 2.28 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.14400000 Y=0.38490000 Z=0.06340000 MULT= 8 ISPLIT= 8 -5: X=0.61510000 Y=0.64400000 Z=0.31340000 -5: X=0.85600000 Y=0.38490000 Z=0.56340000 -5: X=0.85600000 Y=0.61510000 Z=0.06340000 -5: X=0.61510000 Y=0.35600000 Z=0.81340000 -5: X=0.38490000 Y=0.35600000 Z=0.31340000 -5: X=0.14400000 Y=0.61510000 Z=0.56340000 -5: X=0.38490000 Y=0.64400000 Z=0.81340000 Zn NPT= 781 R0=.000050000 RMT= 2.28 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.13630000 Y=0.12390000 Z=0.31080000 MULT= 8 ISPLIT= 8 -6: X=0.87610000 Y=0.63630000 Z=0.56080000 -6: X=0.86370000 Y=0.12390000 Z=0.81080000 -6: X=0.86370000 Y=0.87610000 Z=0.31080000 -6: X=0.87610000 Y=0.36370000 Z=0.06080000 -6: X=0.12390000 Y=0.36370000 Z=0.56080000 -6: X=0.13630000 Y=0.87610000 Z=0.81080000 -6: X=0.12390000 Y=0.63630000 Z=0.06080000 Zn NPT= 781 R0=.000050000 RMT= 2.28 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -7: X=0.00000000 Y=0.50000000 Z=0.50000000 -7: X=0.00000000 Y=0.00000000 Z=0.75000000 -7: X=0.00000000 Y=0.50000000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.17 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.00310000 MULT= 4 ISPLIT= 8 -8: X=0.00000000 Y=0.50000000 Z=0.25310000 -8: X=0.00000000 Y=0.00000000 Z=0.50310000 -8: X=0.00000000 Y=0.50000000 Z=0.75310000 As NPT= 781 R0=.000050000 RMT= 2.17 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.24960000 Y=0.00720000 Z=0.12730000 MULT= 8 ISPLIT= 8 -9: X=0.99280000 Y=0.74960000 Z=0.37730000 -9: X=0.75040000 Y=0.00720000 Z=0.62730000 -9: X=0.75040000 Y=0.99280000 Z=0.12730000 -9: X=0.99280000 Y=0.25040000 Z=0.87730000 -9: X=0.00720000 Y=0.25040000 Z=0.37730000 -9: X=0.24960000 Y=0.99280000 Z=0.62730000 -9: X=0.00720000 Y=0.74960000 Z=0.87730000 As NPT= 781 R0=.000050000 RMT= 2.17 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.24340000 Y=0.00350000 Z=0.37510000 MULT= 8 ISPLIT= 8 -10: X=0.99650000 Y=0.74340000 Z=0.62510000 -10: X=0.75660000 Y=0.00350000 Z=0.87510000 -10: X=0.75660000 Y=0.99650000 Z=0.37510000 -10: X=0.99650000 Y=0.25660000 Z=0.12510000 -10: X=0.00350000 Y=0.25660000 Z=0.62510000 -10: X=0.24340000 Y=0.99650000 Z=0.87510000 -10: X=0.00350000 Y=0.74340000 Z=0.12510000 As NPT= 781 R0=.000050000 RMT= 2.17 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.24290000 Y=0.25150000 Z=0.00210000 MULT= 8 ISPLIT= 8 -11: X=0.74850000 Y=0.74290000 Z=0.25210000 -11: X=0.75710000 Y=0.25150000 Z=0.50210000 -11: X=0.75710000 Y=0.74850000 Z=0.00210000 -11: X=0.74850000 Y=0.25710000 Z=0.75210000 -11: X=0.25150000 Y=0.25710000 Z=0.25210000 -11: X=0.24290000 Y=0.74850000 Z=0.50210000 -11: X=0.25150000 Y=0.74290000 Z=0.75210000 As NPT= 781 R0=.000050000 RMT= 2.17 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000