CXZ LATTICE,NONEQUIV.ATOMS 6 15 B2/b MODE OF CALC=RELA unit=bohr 9.579022 25.940271 18.077120 90.000000 90.000000 84.600000 ATOM -1: X=0.76045000 Y=0.41040000 Z=0.40550000 MULT= 4 ISPLIT= 8 -1: X=0.23955000 Y=0.58960000 Z=0.59450000 -1: X=0.23955000 Y=0.08960000 Z=0.40550000 -1: X=0.76045000 Y=0.91040000 Z=0.59450000 Te NPT= 781 R0=.000010000 RMT= 1.87 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.85860000 Y=0.11400000 Z=0.40770000 MULT= 4 ISPLIT= 8 -2: X=0.14140000 Y=0.88600000 Z=0.59230000 -2: X=0.14140000 Y=0.38600000 Z=0.40770000 -2: X=0.85860000 Y=0.61400000 Z=0.59230000 O NPT= 781 R0=.000100000 RMT= 1.61 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 -3: X=0.81590000 Y=0.16760000 Z=0.05490000 MULT= 4 ISPLIT= 8 -3: X=0.18410000 Y=0.83240000 Z=0.94510000 -3: X=0.18410000 Y=0.33240000 Z=0.05490000 -3: X=0.81590000 Y=0.66760000 Z=0.94510000 O NPT= 781 R0=.000100000 RMT= 1.61 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 -4: X=0.68320000 Y=0.33060000 Z=0.25520000 MULT= 4 ISPLIT= 8 -4: X=0.31680000 Y=0.66940000 Z=0.74480000 -4: X=0.31680000 Y=0.16940000 Z=0.25520000 -4: X=0.68320000 Y=0.83060000 Z=0.74480000 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.79800000 Y=0.31300000 Z=0.06750000 MULT= 4 ISPLIT= 8 -5: X=0.20200000 Y=0.68700000 Z=0.93250000 -5: X=0.20200000 Y=0.18700000 Z=0.06750000 -5: X=0.79800000 Y=0.81300000 Z=0.93250000 Li NPT= 781 R0=.000100000 RMT= 1.60 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.70100000 Y=0.18280000 Z=0.24690000 MULT= 4 ISPLIT= 8 -6: X=0.29900000 Y=0.81720000 Z=0.75310000 -6: X=0.29900000 Y=0.31720000 Z=0.24690000 -6: X=0.70100000 Y=0.68280000 Z=0.75310000 Li NPT= 781 R0=.000100000 RMT= 1.60 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000