R LATTICE,NONEQUIV.ATOMS 7 167 R-3c MODE OF CALC=RELA unit=bohr 18.302376 18.302376 99.248415 90.000000 90.000000120.000000 ATOM -1: X=0.23105000 Y=0.83692000 Z=0.00799000 MULT=12 ISPLIT= 8 -1: X=0.76895000 Y=0.16308000 Z=0.99201000 -1: X=0.83692000 Y=0.00799000 Z=0.23105000 -1: X=0.16308000 Y=0.99201000 Z=0.76895000 -1: X=0.73105000 Y=0.50799000 Z=0.33692000 -1: X=0.26895000 Y=0.49201000 Z=0.66308000 -1: X=0.00799000 Y=0.23105000 Z=0.83692000 -1: X=0.99201000 Y=0.76895000 Z=0.16308000 -1: X=0.50799000 Y=0.33692000 Z=0.73105000 -1: X=0.49201000 Y=0.66308000 Z=0.26895000 -1: X=0.33692000 Y=0.73105000 Z=0.50799000 -1: X=0.66308000 Y=0.26895000 Z=0.49201000 Zr NPT= 781 R0=.000010000 RMT= 2.46 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25740000 Y=0.07550000 Z=0.83930000 MULT=12 ISPLIT= 8 -2: X=0.74260000 Y=0.92450000 Z=0.16070000 -2: X=0.07550000 Y=0.83930000 Z=0.25740000 -2: X=0.92450000 Y=0.16070000 Z=0.74260000 -2: X=0.75740000 Y=0.33930000 Z=0.57550000 -2: X=0.24260000 Y=0.66070000 Z=0.42450000 -2: X=0.83930000 Y=0.25740000 Z=0.07550000 -2: X=0.16070000 Y=0.74260000 Z=0.92450000 -2: X=0.33930000 Y=0.57550000 Z=0.75740000 -2: X=0.66070000 Y=0.42450000 Z=0.24260000 -2: X=0.57550000 Y=0.75740000 Z=0.33930000 -2: X=0.42450000 Y=0.24260000 Z=0.66070000 Cl NPT= 781 R0=.000100000 RMT= 2.27 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26132000 Y=0.30583000 Z=0.92962000 MULT=12 ISPLIT= 8 -3: X=0.73868000 Y=0.69417000 Z=0.07038000 -3: X=0.30583000 Y=0.92962000 Z=0.26132000 -3: X=0.69417000 Y=0.07038000 Z=0.73868000 -3: X=0.76132000 Y=0.42962000 Z=0.80583000 -3: X=0.23868000 Y=0.57038000 Z=0.19417000 -3: X=0.92962000 Y=0.26132000 Z=0.30583000 -3: X=0.07038000 Y=0.73868000 Z=0.69417000 -3: X=0.42962000 Y=0.80583000 Z=0.76132000 -3: X=0.57038000 Y=0.19417000 Z=0.23868000 -3: X=0.80583000 Y=0.76132000 Z=0.42962000 -3: X=0.19417000 Y=0.23868000 Z=0.57038000 Cl NPT= 781 R0=.000100000 RMT= 2.27 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.47337000 Y=0.86548000 Z=0.00327000 MULT=12 ISPLIT= 8 -4: X=0.52663000 Y=0.13452000 Z=0.99673000 -4: X=0.86548000 Y=0.00327000 Z=0.47337000 -4: X=0.13452000 Y=0.99673000 Z=0.52663000 -4: X=0.97337000 Y=0.50327000 Z=0.36548000 -4: X=0.02663000 Y=0.49673000 Z=0.63452000 -4: X=0.00327000 Y=0.47337000 Z=0.86548000 -4: X=0.99673000 Y=0.52663000 Z=0.13452000 -4: X=0.50327000 Y=0.36548000 Z=0.97337000 -4: X=0.49673000 Y=0.63452000 Z=0.02663000 -4: X=0.36548000 Y=0.97337000 Z=0.50327000 -4: X=0.63452000 Y=0.02663000 Z=0.49673000 Cl NPT= 781 R0=.000100000 RMT= 2.27 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -5: X=0.75000000 Y=0.75000000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.11161000 Y=0.11161000 Z=0.11161000 MULT= 4 ISPLIT= 4 -6: X=0.88839000 Y=0.88839000 Z=0.88839000 -6: X=0.61161000 Y=0.61161000 Z=0.61161000 -6: X=0.38839000 Y=0.38839000 Z=0.38839000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.00000000 MULT= 2 ISPLIT= 4 -7: X=0.50000000 Y=0.50000000 Z=0.50000000 Be NPT= 781 R0=.000100000 RMT= 1.92 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000