P LATTICE,NONEQUIV.ATOMS 9 198 P213 MODE OF CALC=RELA unit=bohr 18.748162 18.748162 18.748162 90.000000 90.000000 90.000000 ATOM -1: X=0.81660000 Y=0.81660000 Z=0.81660000 MULT= 4 ISPLIT= 4 -1: X=0.68340000 Y=0.18340000 Z=0.31660000 -1: X=0.31660000 Y=0.68340000 Z=0.18340000 -1: X=0.18340000 Y=0.31660000 Z=0.68340000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.04820000 Y=0.04820000 Z=0.04820000 MULT= 4 ISPLIT= 4 -2: X=0.45180000 Y=0.95180000 Z=0.54820000 -2: X=0.54820000 Y=0.45180000 Z=0.95180000 -2: X=0.95180000 Y=0.54820000 Z=0.45180000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.33530000 Y=0.33530000 Z=0.33530000 MULT= 4 ISPLIT= 4 -3: X=0.16470000 Y=0.66470000 Z=0.83530000 -3: X=0.83530000 Y=0.16470000 Z=0.66470000 -3: X=0.66470000 Y=0.83530000 Z=0.16470000 Mg NPT= 781 R0=.000100000 RMT= 1.92 Z: 12.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.59920000 Y=0.59920000 Z=0.59920000 MULT= 4 ISPLIT= 4 -4: X=0.90080000 Y=0.40080000 Z=0.09920000 -4: X=0.09920000 Y=0.90080000 Z=0.40080000 -4: X=0.40080000 Y=0.09920000 Z=0.90080000 Mg NPT= 781 R0=.000100000 RMT= 1.92 Z: 12.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.01790000 Y=0.21610000 Z=0.37570000 MULT=12 ISPLIT= 8 -5: X=0.48210000 Y=0.78390000 Z=0.87570000 -5: X=0.51790000 Y=0.28390000 Z=0.62430000 -5: X=0.37570000 Y=0.01790000 Z=0.21610000 -5: X=0.98210000 Y=0.71610000 Z=0.12430000 -5: X=0.12430000 Y=0.98210000 Z=0.71610000 -5: X=0.87570000 Y=0.48210000 Z=0.78390000 -5: X=0.62430000 Y=0.51790000 Z=0.28390000 -5: X=0.21610000 Y=0.37570000 Z=0.01790000 -5: X=0.28390000 Y=0.62430000 Z=0.51790000 -5: X=0.71610000 Y=0.12430000 Z=0.98210000 -5: X=0.78390000 Y=0.87570000 Z=0.48210000 S NPT= 781 R0=.000100000 RMT= 1.34 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.04210000 Y=0.80420000 Z=0.22690000 MULT=12 ISPLIT= 8 -6: X=0.45790000 Y=0.19580000 Z=0.72690000 -6: X=0.54210000 Y=0.69580000 Z=0.77310000 -6: X=0.22690000 Y=0.04210000 Z=0.80420000 -6: X=0.95790000 Y=0.30420000 Z=0.27310000 -6: X=0.27310000 Y=0.95790000 Z=0.30420000 -6: X=0.72690000 Y=0.45790000 Z=0.19580000 -6: X=0.77310000 Y=0.54210000 Z=0.69580000 -6: X=0.80420000 Y=0.22690000 Z=0.04210000 -6: X=0.69580000 Y=0.77310000 Z=0.54210000 -6: X=0.30420000 Y=0.27310000 Z=0.95790000 -6: X=0.19580000 Y=0.72690000 Z=0.45790000 O NPT= 781 R0=.000100000 RMT= 1.41 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=0.00920000 Y=0.07550000 Z=0.32910000 MULT=12 ISPLIT= 8 -7: X=0.49080000 Y=0.92450000 Z=0.82910000 -7: X=0.50920000 Y=0.42450000 Z=0.67090000 -7: X=0.32910000 Y=0.00920000 Z=0.07550000 -7: X=0.99080000 Y=0.57550000 Z=0.17090000 -7: X=0.17090000 Y=0.99080000 Z=0.57550000 -7: X=0.82910000 Y=0.49080000 Z=0.92450000 -7: X=0.67090000 Y=0.50920000 Z=0.42450000 -7: X=0.07550000 Y=0.32910000 Z=0.00920000 -7: X=0.42450000 Y=0.67090000 Z=0.50920000 -7: X=0.57550000 Y=0.17090000 Z=0.99080000 -7: X=0.92450000 Y=0.82910000 Z=0.49080000 O NPT= 781 R0=.000100000 RMT= 1.41 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=0.26560000 Y=0.49880000 Z=0.44070000 MULT=12 ISPLIT= 8 -8: X=0.23440000 Y=0.50120000 Z=0.94070000 -8: X=0.76560000 Y=0.00120000 Z=0.55930000 -8: X=0.44070000 Y=0.26560000 Z=0.49880000 -8: X=0.73440000 Y=0.99880000 Z=0.05930000 -8: X=0.05930000 Y=0.73440000 Z=0.99880000 -8: X=0.94070000 Y=0.23440000 Z=0.50120000 -8: X=0.55930000 Y=0.76560000 Z=0.00120000 -8: X=0.49880000 Y=0.44070000 Z=0.26560000 -8: X=0.00120000 Y=0.55930000 Z=0.76560000 -8: X=0.99880000 Y=0.05930000 Z=0.73440000 -8: X=0.50120000 Y=0.94070000 Z=0.23440000 O NPT= 781 R0=.000100000 RMT= 1.41 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 -9: X=0.15820000 Y=0.25330000 Z=0.40240000 MULT=12 ISPLIT= 8 -9: X=0.34180000 Y=0.74670000 Z=0.90240000 -9: X=0.65820000 Y=0.24670000 Z=0.59760000 -9: X=0.40240000 Y=0.15820000 Z=0.25330000 -9: X=0.84180000 Y=0.75330000 Z=0.09760000 -9: X=0.09760000 Y=0.84180000 Z=0.75330000 -9: X=0.90240000 Y=0.34180000 Z=0.74670000 -9: X=0.59760000 Y=0.65820000 Z=0.24670000 -9: X=0.25330000 Y=0.40240000 Z=0.15820000 -9: X=0.24670000 Y=0.59760000 Z=0.65820000 -9: X=0.75330000 Y=0.09760000 Z=0.84180000 -9: X=0.74670000 Y=0.90240000 Z=0.34180000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000