CXZ LATTICE,NONEQUIV.ATOMS 12 15 B2/b MODE OF CALC=RELA unit=bohr 18.468294 26.201053 31.339218 90.000000 90.000000 80.180000 ATOM -1: X=0.83630000 Y=0.47730000 Z=0.15130000 MULT= 4 ISPLIT=15 -1: X=0.16370000 Y=0.52270000 Z=0.84870000 -1: X=0.16370000 Y=0.02270000 Z=0.15130000 -1: X=0.83630000 Y=0.97730000 Z=0.84870000 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=0.86430000 Y=0.39120000 Z=0.29250000 MULT= 4 ISPLIT=15 -2: X=0.13570000 Y=0.60880000 Z=0.70750000 -2: X=0.13570000 Y=0.10880000 Z=0.29250000 -2: X=0.86430000 Y=0.89120000 Z=0.70750000 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=0.62410000 Y=0.42250000 Z=0.22110000 MULT= 4 ISPLIT=15 -3: X=0.37590000 Y=0.57750000 Z=0.77890000 -3: X=0.37590000 Y=0.07750000 Z=0.22110000 -3: X=0.62410000 Y=0.92250000 Z=0.77890000 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=0.73190000 Y=0.11660000 Z=0.36310000 MULT= 4 ISPLIT=15 -4: X=0.26810000 Y=0.88340000 Z=0.63690000 -4: X=0.26810000 Y=0.38340000 Z=0.36310000 -4: X=0.73190000 Y=0.61660000 Z=0.63690000 Rb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.72290000 Y=0.16540000 Z=0.03130000 MULT= 4 ISPLIT=15 -5: X=0.27710000 Y=0.83460000 Z=0.96870000 -5: X=0.27710000 Y=0.33460000 Z=0.03130000 -5: X=0.72290000 Y=0.66540000 Z=0.96870000 Rb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.60520000 Y=0.50420000 Z=0.09330000 MULT= 4 ISPLIT=15 -6: X=0.39480000 Y=0.49580000 Z=0.90670000 -6: X=0.39480000 Y=0.99580000 Z=0.09330000 -6: X=0.60520000 Y=0.00420000 Z=0.90670000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.65370000 Y=0.35260000 Z=0.35220000 MULT= 4 ISPLIT=15 -7: X=0.34630000 Y=0.64740000 Z=0.64780000 -7: X=0.34630000 Y=0.14740000 Z=0.35220000 -7: X=0.65370000 Y=0.85260000 Z=0.64780000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.94980000 Y=0.05010000 Z=0.22270000 MULT= 4 ISPLIT=15 -8: X=0.05020000 Y=0.94990000 Z=0.77730000 -8: X=0.05020000 Y=0.44990000 Z=0.22270000 -8: X=0.94980000 Y=0.55010000 Z=0.77730000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.82030000 Y=0.30970000 Z=0.17140000 MULT= 4 ISPLIT=15 -9: X=0.17970000 Y=0.69030000 Z=0.82860000 -9: X=0.17970000 Y=0.19030000 Z=0.17140000 -9: X=0.82030000 Y=0.80970000 Z=0.82860000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.54730000 Y=0.18010000 Z=0.18810000 MULT= 4 ISPLIT=15 -10: X=0.45270000 Y=0.81990000 Z=0.81190000 -10: X=0.45270000 Y=0.31990000 Z=0.18810000 -10: X=0.54730000 Y=0.68010000 Z=0.81190000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.94310000 Y=0.44170000 Z=0.01760000 MULT= 4 ISPLIT=15 -11: X=0.05690000 Y=0.55830000 Z=0.98240000 -11: X=0.05690000 Y=0.05830000 Z=0.01760000 -11: X=0.94310000 Y=0.94170000 Z=0.98240000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 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=0.36310000 MULT= 2 ISPLIT=15 -12: X=0.00000000 Y=0.75000000 Z=0.63690000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000