CXZ LATTICE,NONEQUIV.ATOMS 12 15 B2/b MODE OF CALC=RELA unit=bohr 19.358355 26.815214 33.622007 90.000000 90.000000 79.110000 ATOM -1: X=0.84600000 Y=0.47630000 Z=0.16000000 MULT= 4 ISPLIT=15 -1: X=0.15400000 Y=0.52370000 Z=0.84000000 -1: X=0.15400000 Y=0.02370000 Z=0.16000000 -1: X=0.84600000 Y=0.97630000 Z=0.84000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.85600000 Y=0.39250000 Z=0.29430000 MULT= 4 ISPLIT=15 -2: X=0.14400000 Y=0.60750000 Z=0.70570000 -2: X=0.14400000 Y=0.10750000 Z=0.29430000 -2: X=0.85600000 Y=0.89250000 Z=0.70570000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.63280000 Y=0.42450000 Z=0.21720000 MULT= 4 ISPLIT=15 -3: X=0.36720000 Y=0.57550000 Z=0.78280000 -3: X=0.36720000 Y=0.07550000 Z=0.21720000 -3: X=0.63280000 Y=0.92450000 Z=0.78280000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.72120000 Y=0.08210000 Z=0.38070000 MULT= 4 ISPLIT=15 -4: X=0.27880000 Y=0.91790000 Z=0.61930000 -4: X=0.27880000 Y=0.41790000 Z=0.38070000 -4: X=0.72120000 Y=0.58210000 Z=0.61930000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.70160000 Y=0.22320000 Z=0.01960000 MULT= 4 ISPLIT=15 -5: X=0.29840000 Y=0.77680000 Z=0.98040000 -5: X=0.29840000 Y=0.27680000 Z=0.01960000 -5: X=0.70160000 Y=0.72320000 Z=0.98040000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.62790000 Y=0.50580000 Z=0.08980000 MULT= 4 ISPLIT=15 -6: X=0.37210000 Y=0.49420000 Z=0.91020000 -6: X=0.37210000 Y=0.99420000 Z=0.08980000 -6: X=0.62790000 Y=0.00580000 Z=0.91020000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.64510000 Y=0.34780000 Z=0.33500000 MULT= 4 ISPLIT=15 -7: X=0.35490000 Y=0.65220000 Z=0.66500000 -7: X=0.35490000 Y=0.15220000 Z=0.33500000 -7: X=0.64510000 Y=0.84780000 Z=0.66500000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.94620000 Y=0.05520000 Z=0.23750000 MULT= 4 ISPLIT=15 -8: X=0.05380000 Y=0.94480000 Z=0.76250000 -8: X=0.05380000 Y=0.44480000 Z=0.23750000 -8: X=0.94620000 Y=0.55520000 Z=0.76250000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.83210000 Y=0.30200000 Z=0.17630000 MULT= 4 ISPLIT=15 -9: X=0.16790000 Y=0.69800000 Z=0.82370000 -9: X=0.16790000 Y=0.19800000 Z=0.17630000 -9: X=0.83210000 Y=0.80200000 Z=0.82370000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.55030000 Y=0.16760000 Z=0.18280000 MULT= 4 ISPLIT=15 -10: X=0.44970000 Y=0.83240000 Z=0.81720000 -10: X=0.44970000 Y=0.33240000 Z=0.18280000 -10: X=0.55030000 Y=0.66760000 Z=0.81720000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.98980000 Y=0.43050000 Z=0.03780000 MULT= 4 ISPLIT=15 -11: X=0.01020000 Y=0.56950000 Z=0.96220000 -11: X=0.01020000 Y=0.06950000 Z=0.03780000 -11: X=0.98980000 Y=0.93050000 Z=0.96220000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00000000 Y=0.25000000 Z=0.36350000 MULT= 2 ISPLIT=15 -12: X=0.00000000 Y=0.75000000 Z=0.63650000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000