P LATTICE,NONEQUIV.ATOMS 8 198 P213 MODE OF CALC=RELA unit=bohr 23.591341 23.591341 23.591341 90.000000 90.000000 90.000000 ATOM -1: X=0.00500000 Y=0.30400000 Z=0.43600000 MULT=12 ISPLIT= 8 -1: X=0.49500000 Y=0.69600000 Z=0.93600000 -1: X=0.50500000 Y=0.19600000 Z=0.56400000 -1: X=0.43600000 Y=0.00500000 Z=0.30400000 -1: X=0.99500000 Y=0.80400000 Z=0.06400000 -1: X=0.06400000 Y=0.99500000 Z=0.80400000 -1: X=0.93600000 Y=0.49500000 Z=0.69600000 -1: X=0.56400000 Y=0.50500000 Z=0.19600000 -1: X=0.30400000 Y=0.43600000 Z=0.00500000 -1: X=0.19600000 Y=0.56400000 Z=0.50500000 -1: X=0.80400000 Y=0.06400000 Z=0.99500000 -1: X=0.69600000 Y=0.93600000 Z=0.49500000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.06300000 Y=0.52300000 Z=0.20600000 MULT=12 ISPLIT= 8 -2: X=0.43700000 Y=0.47700000 Z=0.70600000 -2: X=0.56300000 Y=0.97700000 Z=0.79400000 -2: X=0.20600000 Y=0.06300000 Z=0.52300000 -2: X=0.93700000 Y=0.02300000 Z=0.29400000 -2: X=0.29400000 Y=0.93700000 Z=0.02300000 -2: X=0.70600000 Y=0.43700000 Z=0.47700000 -2: X=0.79400000 Y=0.56300000 Z=0.97700000 -2: X=0.52300000 Y=0.20600000 Z=0.06300000 -2: X=0.97700000 Y=0.79400000 Z=0.56300000 -2: X=0.02300000 Y=0.29400000 Z=0.93700000 -2: X=0.47700000 Y=0.70600000 Z=0.43700000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.68600000 Y=0.68600000 Z=0.68600000 MULT= 4 ISPLIT= 4 -3: X=0.81400000 Y=0.31400000 Z=0.18600000 -3: X=0.18600000 Y=0.81400000 Z=0.31400000 -3: X=0.31400000 Y=0.18600000 Z=0.81400000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.31900000 Y=0.31900000 Z=0.31900000 MULT= 4 ISPLIT= 4 -4: X=0.18100000 Y=0.68100000 Z=0.81900000 -4: X=0.81900000 Y=0.18100000 Z=0.68100000 -4: X=0.68100000 Y=0.81900000 Z=0.18100000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.07400000 Y=0.24100000 Z=0.18900000 MULT=12 ISPLIT= 8 -5: X=0.42600000 Y=0.75900000 Z=0.68900000 -5: X=0.57400000 Y=0.25900000 Z=0.81100000 -5: X=0.18900000 Y=0.07400000 Z=0.24100000 -5: X=0.92600000 Y=0.74100000 Z=0.31100000 -5: X=0.31100000 Y=0.92600000 Z=0.74100000 -5: X=0.68900000 Y=0.42600000 Z=0.75900000 -5: X=0.81100000 Y=0.57400000 Z=0.25900000 -5: X=0.24100000 Y=0.18900000 Z=0.07400000 -5: X=0.25900000 Y=0.81100000 Z=0.57400000 -5: X=0.74100000 Y=0.31100000 Z=0.92600000 -5: X=0.75900000 Y=0.68900000 Z=0.42600000 Ga NPT= 781 R0=.000050000 RMT= 2.34 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.24800000 Y=0.32100000 Z=0.58400000 MULT=12 ISPLIT= 8 -6: X=0.25200000 Y=0.67900000 Z=0.08400000 -6: X=0.74800000 Y=0.17900000 Z=0.41600000 -6: X=0.58400000 Y=0.24800000 Z=0.32100000 -6: X=0.75200000 Y=0.82100000 Z=0.91600000 -6: X=0.91600000 Y=0.75200000 Z=0.82100000 -6: X=0.08400000 Y=0.25200000 Z=0.67900000 -6: X=0.41600000 Y=0.74800000 Z=0.17900000 -6: X=0.32100000 Y=0.58400000 Z=0.24800000 -6: X=0.17900000 Y=0.41600000 Z=0.74800000 -6: X=0.82100000 Y=0.91600000 Z=0.75200000 -6: X=0.67900000 Y=0.08400000 Z=0.25200000 Ga NPT= 781 R0=.000050000 RMT= 2.34 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.07600000 Y=0.07600000 Z=0.07600000 MULT= 4 ISPLIT= 4 -7: X=0.42400000 Y=0.92400000 Z=0.57600000 -7: X=0.57600000 Y=0.42400000 Z=0.92400000 -7: X=0.92400000 Y=0.57600000 Z=0.42400000 Ga NPT= 781 R0=.000050000 RMT= 2.34 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 -8: X=0.46200000 Y=0.46200000 Z=0.46200000 MULT= 4 ISPLIT= 4 -8: X=0.03800000 Y=0.53800000 Z=0.96200000 -8: X=0.96200000 Y=0.03800000 Z=0.53800000 -8: X=0.53800000 Y=0.96200000 Z=0.03800000 Ga NPT= 781 R0=.000050000 RMT= 2.34 Z: 31.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503