CXZ LATTICE,NONEQUIV.ATOMS 9 15 B2/b MODE OF CALC=RELA unit=bohr 24.266540 31.092042 9.983612 90.000000 90.000000 74.019000 ATOM -1: X=0.88082000 Y=0.53816000 Z=0.24382000 MULT= 4 ISPLIT=15 -1: X=0.11918000 Y=0.46184000 Z=0.75618000 -1: X=0.11918000 Y=0.96184000 Z=0.24382000 -1: X=0.88082000 Y=0.03816000 Z=0.75618000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.63034000 Y=0.12869000 Z=0.27701000 MULT= 4 ISPLIT=15 -2: X=0.36966000 Y=0.87131000 Z=0.72299000 -2: X=0.36966000 Y=0.37131000 Z=0.27701000 -2: X=0.63034000 Y=0.62869000 Z=0.72299000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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 -3: X=0.88110000 Y=0.20391000 Z=0.23244000 MULT= 4 ISPLIT=15 -3: X=0.11890000 Y=0.79609000 Z=0.76756000 -3: X=0.11890000 Y=0.29609000 Z=0.23244000 -3: X=0.88110000 Y=0.70391000 Z=0.76756000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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 -4: X=0.74817000 Y=0.12956000 Z=0.06700000 MULT= 4 ISPLIT=15 -4: X=0.25183000 Y=0.87044000 Z=0.93300000 -4: X=0.25183000 Y=0.37044000 Z=0.06700000 -4: X=0.74817000 Y=0.62956000 Z=0.93300000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.79400000 Y=0.44008000 Z=0.03860000 MULT= 4 ISPLIT=15 -5: X=0.20600000 Y=0.55992000 Z=0.96140000 -5: X=0.20600000 Y=0.05992000 Z=0.03860000 -5: X=0.79400000 Y=0.94008000 Z=0.96140000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -6: X=0.57344000 Y=0.04761000 Z=0.12670000 MULT= 4 ISPLIT=15 -6: X=0.42656000 Y=0.95239000 Z=0.87330000 -6: X=0.42656000 Y=0.45239000 Z=0.12670000 -6: X=0.57344000 Y=0.54761000 Z=0.87330000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -7: X=0.97222000 Y=0.10307000 Z=0.10010000 MULT= 4 ISPLIT=15 -7: X=0.02778000 Y=0.89693000 Z=0.89990000 -7: X=0.02778000 Y=0.39693000 Z=0.10010000 -7: X=0.97222000 Y=0.60307000 Z=0.89990000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -8: X=0.64677000 Y=0.32594000 Z=0.05310000 MULT= 4 ISPLIT=15 -8: X=0.35323000 Y=0.67406000 Z=0.94690000 -8: X=0.35323000 Y=0.17406000 Z=0.05310000 -8: X=0.64677000 Y=0.82594000 Z=0.94690000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -9: X=0.00000000 Y=0.25000000 Z=0.35420000 MULT= 2 ISPLIT=15 -9: X=0.00000000 Y=0.75000000 Z=0.64580000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000