R LATTICE,NONEQUIV.ATOMS 7 167 R-3c MODE OF CALC=RELA unit=bohr 17.438393 17.438393 99.471403 90.000000 90.000000120.000000 ATOM -1: X=0.21060000 Y=0.48641000 Z=0.85760000 MULT=12 ISPLIT= 8 -1: X=0.78940000 Y=0.51359000 Z=0.14240000 -1: X=0.48641000 Y=0.85760000 Z=0.21060000 -1: X=0.51359000 Y=0.14240000 Z=0.78940000 -1: X=0.71060000 Y=0.35760000 Z=0.98641000 -1: X=0.28940000 Y=0.64240000 Z=0.01359000 -1: X=0.85760000 Y=0.21060000 Z=0.48641000 -1: X=0.14240000 Y=0.78940000 Z=0.51359000 -1: X=0.35760000 Y=0.98641000 Z=0.71060000 -1: X=0.64240000 Y=0.01359000 Z=0.28940000 -1: X=0.98641000 Y=0.71060000 Z=0.35760000 -1: X=0.01359000 Y=0.28940000 Z=0.64240000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -2: X=0.12060000 Y=0.36731000 Z=0.85550000 MULT=12 ISPLIT= 8 -2: X=0.87940000 Y=0.63269000 Z=0.14450000 -2: X=0.36731000 Y=0.85550000 Z=0.12060000 -2: X=0.63269000 Y=0.14450000 Z=0.87940000 -2: X=0.62060000 Y=0.35550000 Z=0.86731000 -2: X=0.37940000 Y=0.64450000 Z=0.13269000 -2: X=0.85550000 Y=0.12060000 Z=0.36731000 -2: X=0.14450000 Y=0.87940000 Z=0.63269000 -2: X=0.35550000 Y=0.86731000 Z=0.62060000 -2: X=0.64450000 Y=0.13269000 Z=0.37940000 -2: X=0.86731000 Y=0.62060000 Z=0.35550000 -2: X=0.13269000 Y=0.37940000 Z=0.64450000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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=0.06110000 Y=0.06110000 Z=0.06110000 MULT= 4 ISPLIT= 4 -3: X=0.93890000 Y=0.93890000 Z=0.93890000 -3: X=0.56110000 Y=0.56110000 Z=0.56110000 -3: X=0.43890000 Y=0.43890000 Z=0.43890000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -4: X=0.21947000 Y=0.21947000 Z=0.21947000 MULT= 4 ISPLIT= 4 -4: X=0.78053000 Y=0.78053000 Z=0.78053000 -4: X=0.71947000 Y=0.71947000 Z=0.71947000 -4: X=0.28053000 Y=0.28053000 Z=0.28053000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -5: X=0.56490000 Y=0.93510000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.43510000 Y=0.06490000 Z=0.75000000 -5: X=0.93510000 Y=0.25000000 Z=0.56490000 -5: X=0.06490000 Y=0.75000000 Z=0.43510000 -5: X=0.25000000 Y=0.56490000 Z=0.93510000 -5: X=0.75000000 Y=0.43510000 Z=0.06490000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -6: X=0.50000000 Y=0.50000000 Z=0.50000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.15817000 Y=0.15817000 Z=0.15817000 MULT= 4 ISPLIT= 4 -7: X=0.84183000 Y=0.84183000 Z=0.84183000 -7: X=0.65817000 Y=0.65817000 Z=0.65817000 -7: X=0.34183000 Y=0.34183000 Z=0.34183000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000