P LATTICE,NONEQUIV.ATOMS 12 26 Pmc21 MODE OF CALC=RELA unit=bohr 15.458149 14.074491 16.322509 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.10802000 Z=0.91432000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.89198000 Z=0.41432000 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 -2: X=0.24747000 Y=0.39786000 Z=0.24956000 MULT= 4 ISPLIT=15 -2: X=0.75253000 Y=0.60214000 Z=0.74956000 -2: X=0.75253000 Y=0.39786000 Z=0.24956000 -2: X=0.24747000 Y=0.60214000 Z=0.74956000 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=0.00000000 Y=0.10202000 Z=0.61118000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.89798000 Z=0.11118000 Tl NPT= 781 R0=.000005000 RMT= 2.00000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.23110000 Z=0.28160000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.76890000 Z=0.78160000 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=0.19850000 Y=0.54690000 Z=0.01180000 MULT= 4 ISPLIT=15 -5: X=0.80150000 Y=0.45310000 Z=0.51180000 -5: X=0.80150000 Y=0.54690000 Z=0.01180000 -5: X=0.19850000 Y=0.45310000 Z=0.51180000 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=0.50000000 Y=0.35940000 Z=0.09550000 MULT= 2 ISPLIT=15 -6: X=0.50000000 Y=0.64060000 Z=0.59550000 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=0.50000000 Y=0.03300000 Z=0.65110000 MULT= 2 ISPLIT=15 -7: X=0.50000000 Y=0.96700000 Z=0.15110000 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=0.50000000 Y=0.40670000 Z=0.37320000 MULT= 2 ISPLIT=15 -8: X=0.50000000 Y=0.59330000 Z=0.87320000 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=0.32800000 Y=0.69500000 Z=0.27920000 MULT= 4 ISPLIT=15 -9: X=0.67200000 Y=0.30500000 Z=0.77920000 -9: X=0.67200000 Y=0.69500000 Z=0.27920000 -9: X=0.32800000 Y=0.30500000 Z=0.77920000 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=0.24590000 Y=0.17480000 Z=0.05650000 MULT= 4 ISPLIT=15 -10: X=0.75410000 Y=0.82520000 Z=0.55650000 -10: X=0.75410000 Y=0.17480000 Z=0.05650000 -10: X=0.24590000 Y=0.82520000 Z=0.55650000 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=0.56260000 Z=0.26080000 MULT= 2 ISPLIT=15 -11: X=0.00000000 Y=0.43740000 Z=0.76080000 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=0.30600000 Y=0.11830000 Z=0.37040000 MULT= 4 ISPLIT=15 -12: X=0.69400000 Y=0.88170000 Z=0.87040000 -12: X=0.69400000 Y=0.11830000 Z=0.37040000 -12: X=0.30600000 Y=0.88170000 Z=0.87040000 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