R LATTICE,NONEQUIV.ATOMS 10 161 R3c MODE OF CALC=RELA unit=bohr 20.963299 20.963299 32.866115 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 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 -2: X=0.27970000 Y=0.27970000 Z=0.27970000 MULT= 2 ISPLIT= 4 -2: X=0.77970000 Y=0.77970000 Z=0.77970000 Na NPT= 781 R0=.000100000 RMT= 2.15 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.40490000 Y=0.03769000 Z=0.21480000 MULT= 6 ISPLIT= 8 -3: X=0.03769000 Y=0.21480000 Z=0.40490000 -3: X=0.90490000 Y=0.71480000 Z=0.53769000 -3: X=0.21480000 Y=0.40490000 Z=0.03769000 -3: X=0.71480000 Y=0.53769000 Z=0.90490000 -3: X=0.53769000 Y=0.90490000 Z=0.71480000 O NPT= 781 R0=.000100000 RMT= 1.35 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=0.68460000 Y=0.95329000 Z=0.18540000 MULT= 6 ISPLIT= 8 -4: X=0.95329000 Y=0.18540000 Z=0.68460000 -4: X=0.18460000 Y=0.68540000 Z=0.45329000 -4: X=0.18540000 Y=0.68460000 Z=0.95329000 -4: X=0.68540000 Y=0.45329000 Z=0.18460000 -4: X=0.45329000 Y=0.18460000 Z=0.68540000 O NPT= 781 R0=.000100000 RMT= 1.35 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=0.20810000 Y=0.22931000 Z=0.86160000 MULT= 6 ISPLIT= 8 -5: X=0.22931000 Y=0.86160000 Z=0.20810000 -5: X=0.70810000 Y=0.36160000 Z=0.72931000 -5: X=0.86160000 Y=0.20810000 Z=0.22931000 -5: X=0.36160000 Y=0.72931000 Z=0.70810000 -5: X=0.72931000 Y=0.70810000 Z=0.36160000 O NPT= 781 R0=.000100000 RMT= 1.35 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=0.26240000 Y=0.99691000 Z=0.75290000 MULT= 6 ISPLIT= 8 -6: X=0.99691000 Y=0.75290000 Z=0.26240000 -6: X=0.76240000 Y=0.25290000 Z=0.49691000 -6: X=0.75290000 Y=0.26240000 Z=0.99691000 -6: X=0.25290000 Y=0.49691000 Z=0.76240000 -6: X=0.49691000 Y=0.76240000 Z=0.25290000 O NPT= 781 R0=.000100000 RMT= 1.35 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=0.57440000 Y=0.21460000 Z=0.23400000 MULT= 6 ISPLIT= 8 -7: X=0.21460000 Y=0.23400000 Z=0.57440000 -7: X=0.07440000 Y=0.73400000 Z=0.71460000 -7: X=0.23400000 Y=0.57440000 Z=0.21460000 -7: X=0.73400000 Y=0.71460000 Z=0.07440000 -7: X=0.71460000 Y=0.07440000 Z=0.73400000 O NPT= 781 R0=.000100000 RMT= 1.35 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=0.56030000 Y=0.06799000 Z=0.21030000 MULT= 6 ISPLIT= 8 -8: X=0.06799000 Y=0.21030000 Z=0.56030000 -8: X=0.06030000 Y=0.71030000 Z=0.56799000 -8: X=0.21030000 Y=0.56030000 Z=0.06799000 -8: X=0.71030000 Y=0.56799000 Z=0.06030000 -8: X=0.56799000 Y=0.06030000 Z=0.71030000 B NPT= 781 R0=.000100000 RMT= 1.16 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.22510000 Y=0.37749000 Z=0.88320000 MULT= 6 ISPLIT= 8 -9: X=0.37749000 Y=0.88320000 Z=0.22510000 -9: X=0.72510000 Y=0.38320000 Z=0.87749000 -9: X=0.88320000 Y=0.22510000 Z=0.37749000 -9: X=0.38320000 Y=0.87749000 Z=0.72510000 -9: X=0.87749000 Y=0.72510000 Z=0.38320000 B NPT= 781 R0=.000100000 RMT= 1.16 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.27270000 Y=0.15151000 Z=0.70860000 MULT= 6 ISPLIT= 8 -10: X=0.15151000 Y=0.70860000 Z=0.27270000 -10: X=0.77270000 Y=0.20860000 Z=0.65151000 -10: X=0.70860000 Y=0.27270000 Z=0.15151000 -10: X=0.20860000 Y=0.65151000 Z=0.77270000 -10: X=0.65151000 Y=0.77270000 Z=0.20860000 B NPT= 781 R0=.000100000 RMT= 1.16 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000