P LATTICE,NONEQUIV.ATOMS 8 198 P213 MODE OF CALC=RELA unit=bohr 21.025093 21.025093 21.025093 90.000000 90.000000 90.000000 ATOM -1: X=0.50800000 Y=0.50800000 Z=0.50800000 MULT= 4 ISPLIT= 4 -1: X=0.99200000 Y=0.49200000 Z=0.00800000 -1: X=0.00800000 Y=0.99200000 Z=0.49200000 -1: X=0.49200000 Y=0.00800000 Z=0.99200000 Ga NPT= 781 R0=.000050000 RMT= 2.22 Z: 31.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.01920000 Y=0.01920000 Z=0.01920000 MULT= 4 ISPLIT= 4 -2: X=0.48080000 Y=0.98080000 Z=0.51920000 -2: X=0.51920000 Y=0.48080000 Z=0.98080000 -2: X=0.98080000 Y=0.51920000 Z=0.48080000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.63040000 Y=0.63040000 Z=0.63040000 MULT= 4 ISPLIT= 4 -3: X=0.86960000 Y=0.36960000 Z=0.13040000 -3: X=0.13040000 Y=0.86960000 Z=0.36960000 -3: X=0.36960000 Y=0.13040000 Z=0.86960000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.26280000 Y=0.26280000 Z=0.26280000 MULT= 4 ISPLIT= 4 -4: X=0.23720000 Y=0.73720000 Z=0.76280000 -4: X=0.76280000 Y=0.23720000 Z=0.73720000 -4: X=0.73720000 Y=0.76280000 Z=0.23720000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.12320000 Y=0.13280000 Z=0.60250000 MULT=12 ISPLIT= 8 -5: X=0.37680000 Y=0.86720000 Z=0.10250000 -5: X=0.62320000 Y=0.36720000 Z=0.39750000 -5: X=0.60250000 Y=0.12320000 Z=0.13280000 -5: X=0.87680000 Y=0.63280000 Z=0.89750000 -5: X=0.89750000 Y=0.87680000 Z=0.63280000 -5: X=0.10250000 Y=0.37680000 Z=0.86720000 -5: X=0.39750000 Y=0.62320000 Z=0.36720000 -5: X=0.13280000 Y=0.60250000 Z=0.12320000 -5: X=0.36720000 Y=0.39750000 Z=0.62320000 -5: X=0.63280000 Y=0.89750000 Z=0.87680000 -5: X=0.86720000 Y=0.10250000 Z=0.37680000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.17270000 Y=0.56970000 Z=0.36220000 MULT=12 ISPLIT= 8 -6: X=0.32730000 Y=0.43030000 Z=0.86220000 -6: X=0.67270000 Y=0.93030000 Z=0.63780000 -6: X=0.36220000 Y=0.17270000 Z=0.56970000 -6: X=0.82730000 Y=0.06970000 Z=0.13780000 -6: X=0.13780000 Y=0.82730000 Z=0.06970000 -6: X=0.86220000 Y=0.32730000 Z=0.43030000 -6: X=0.63780000 Y=0.67270000 Z=0.93030000 -6: X=0.56970000 Y=0.36220000 Z=0.17270000 -6: X=0.93030000 Y=0.63780000 Z=0.67270000 -6: X=0.06970000 Y=0.13780000 Z=0.82730000 -6: X=0.43030000 Y=0.86220000 Z=0.32730000 Ag NPT= 781 R0=.000010000 RMT= 2.48 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.03130000 Y=0.22720000 Z=0.23080000 MULT=12 ISPLIT= 8 -7: X=0.46870000 Y=0.77280000 Z=0.73080000 -7: X=0.53130000 Y=0.27280000 Z=0.76920000 -7: X=0.23080000 Y=0.03130000 Z=0.22720000 -7: X=0.96870000 Y=0.72720000 Z=0.26920000 -7: X=0.26920000 Y=0.96870000 Z=0.72720000 -7: X=0.73080000 Y=0.46870000 Z=0.77280000 -7: X=0.76920000 Y=0.53130000 Z=0.27280000 -7: X=0.22720000 Y=0.23080000 Z=0.03130000 -7: X=0.27280000 Y=0.76920000 Z=0.53130000 -7: X=0.72720000 Y=0.26920000 Z=0.96870000 -7: X=0.77280000 Y=0.73080000 Z=0.46870000 Ag NPT= 781 R0=.000010000 RMT= 2.48 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.14660000 Y=0.33080000 Z=0.46510000 MULT=12 ISPLIT= 8 -8: X=0.35340000 Y=0.66920000 Z=0.96510000 -8: X=0.64660000 Y=0.16920000 Z=0.53490000 -8: X=0.46510000 Y=0.14660000 Z=0.33080000 -8: X=0.85340000 Y=0.83080000 Z=0.03490000 -8: X=0.03490000 Y=0.85340000 Z=0.83080000 -8: X=0.96510000 Y=0.35340000 Z=0.66920000 -8: X=0.53490000 Y=0.64660000 Z=0.16920000 -8: X=0.33080000 Y=0.46510000 Z=0.14660000 -8: X=0.16920000 Y=0.53490000 Z=0.64660000 -8: X=0.83080000 Y=0.03490000 Z=0.85340000 -8: X=0.66920000 Y=0.96510000 Z=0.35340000 Ag NPT= 781 R0=.000010000 RMT= 2.48 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000