P LATTICE,NONEQUIV.ATOMS 12 26 Pmc21 MODE OF CALC=RELA unit=bohr 15.450401 14.069578 16.344241 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.10410000 Z=0.69590000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.89590000 Z=0.19590000 Rb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.10820000 Z=0.00000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.89180000 Z=0.50000000 Th NPT= 781 R0=.000005000 RMT= 2.00000 Z: 90.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25283000 Y=0.39799000 Z=0.33430000 MULT= 4 ISPLIT=15 -3: X=0.74717000 Y=0.60201000 Z=0.83430000 -3: X=0.74717000 Y=0.39799000 Z=0.33430000 -3: X=0.25283000 Y=0.60201000 Z=0.83430000 Th NPT= 781 R0=.000005000 RMT= 2.00000 Z: 90.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.54700000 Z=0.34800000 MULT= 2 ISPLIT=15 -4: X=0.50000000 Y=0.45300000 Z=0.84800000 F NPT= 781 R0=.000100000 RMT= 2.00000 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.30200000 Y=0.54800000 Z=0.09600000 MULT= 4 ISPLIT=15 -5: X=0.69800000 Y=0.45200000 Z=0.59600000 -5: X=0.69800000 Y=0.54800000 Z=0.09600000 -5: X=0.30200000 Y=0.45200000 Z=0.59600000 F NPT= 781 R0=.000100000 RMT= 2.00000 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.25600000 Y=0.17300000 Z=0.14400000 MULT= 4 ISPLIT=15 -6: X=0.74400000 Y=0.82700000 Z=0.64400000 -6: X=0.74400000 Y=0.17300000 Z=0.14400000 -6: X=0.25600000 Y=0.82700000 Z=0.64400000 F NPT= 781 R0=.000100000 RMT= 2.00000 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.19700000 Y=0.11100000 Z=0.45700000 MULT= 4 ISPLIT=15 -7: X=0.80300000 Y=0.88900000 Z=0.95700000 -7: X=0.80300000 Y=0.11100000 Z=0.45700000 -7: X=0.19700000 Y=0.88900000 Z=0.95700000 F NPT= 781 R0=.000100000 RMT= 2.00000 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.17600000 Y=0.69600000 Z=0.36500000 MULT= 4 ISPLIT=15 -8: X=0.82400000 Y=0.30400000 Z=0.86500000 -8: X=0.82400000 Y=0.69600000 Z=0.36500000 -8: X=0.17600000 Y=0.30400000 Z=0.86500000 F NPT= 781 R0=.000100000 RMT= 2.00000 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.50000000 Y=0.23000000 Z=0.36600000 MULT= 2 ISPLIT=15 -9: X=0.50000000 Y=0.77000000 Z=0.86600000 F NPT= 781 R0=.000100000 RMT= 2.00000 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.03700000 Z=0.73700000 MULT= 2 ISPLIT=15 -10: X=0.00000000 Y=0.96300000 Z=0.23700000 F NPT= 781 R0=.000100000 RMT= 2.00000 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.00000000 Y=0.36400000 Z=0.17900000 MULT= 2 ISPLIT=15 -11: X=0.00000000 Y=0.63600000 Z=0.67900000 F NPT= 781 R0=.000100000 RMT= 2.00000 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00000000 Y=0.40900000 Z=0.46000000 MULT= 2 ISPLIT=15 -12: X=0.00000000 Y=0.59100000 Z=0.96000000 F NPT= 781 R0=.000100000 RMT= 2.00000 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000