P LATTICE,NONEQUIV.ATOMS 5 205 Pa-3 MODE OF CALC=RELA unit=bohr 23.923933 23.923933 23.923933 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.37400000 Y=0.37400000 Z=0.37400000 MULT= 8 ISPLIT= 4 -2: X=0.62600000 Y=0.62600000 Z=0.62600000 -2: X=0.12600000 Y=0.62600000 Z=0.87400000 -2: X=0.87400000 Y=0.37400000 Z=0.12600000 -2: X=0.87400000 Y=0.12600000 Z=0.62600000 -2: X=0.12600000 Y=0.87400000 Z=0.37400000 -2: X=0.62600000 Y=0.87400000 Z=0.12600000 -2: X=0.37400000 Y=0.12600000 Z=0.87400000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.12500000 Y=0.19700000 Z=0.35700000 MULT=24 ISPLIT= 8 -3: X=0.87500000 Y=0.80300000 Z=0.64300000 -3: X=0.37500000 Y=0.80300000 Z=0.85700000 -3: X=0.62500000 Y=0.19700000 Z=0.14300000 -3: X=0.62500000 Y=0.30300000 Z=0.64300000 -3: X=0.37500000 Y=0.69700000 Z=0.35700000 -3: X=0.35700000 Y=0.12500000 Z=0.19700000 -3: X=0.64300000 Y=0.87500000 Z=0.80300000 -3: X=0.87500000 Y=0.69700000 Z=0.14300000 -3: X=0.12500000 Y=0.30300000 Z=0.85700000 -3: X=0.14300000 Y=0.87500000 Z=0.69700000 -3: X=0.85700000 Y=0.12500000 Z=0.30300000 -3: X=0.85700000 Y=0.37500000 Z=0.80300000 -3: X=0.14300000 Y=0.62500000 Z=0.19700000 -3: X=0.64300000 Y=0.62500000 Z=0.30300000 -3: X=0.35700000 Y=0.37500000 Z=0.69700000 -3: X=0.19700000 Y=0.35700000 Z=0.12500000 -3: X=0.80300000 Y=0.64300000 Z=0.87500000 -3: X=0.30300000 Y=0.64300000 Z=0.62500000 -3: X=0.69700000 Y=0.35700000 Z=0.37500000 -3: X=0.69700000 Y=0.14300000 Z=0.87500000 -3: X=0.30300000 Y=0.85700000 Z=0.12500000 -3: X=0.80300000 Y=0.85700000 Z=0.37500000 -3: X=0.19700000 Y=0.14300000 Z=0.62500000 Ga NPT= 781 R0=.000050000 RMT= 2.22 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 -4: X=0.13000000 Y=0.36000000 Z=0.29000000 MULT=24 ISPLIT= 8 -4: X=0.87000000 Y=0.64000000 Z=0.71000000 -4: X=0.37000000 Y=0.64000000 Z=0.79000000 -4: X=0.63000000 Y=0.36000000 Z=0.21000000 -4: X=0.63000000 Y=0.14000000 Z=0.71000000 -4: X=0.37000000 Y=0.86000000 Z=0.29000000 -4: X=0.29000000 Y=0.13000000 Z=0.36000000 -4: X=0.71000000 Y=0.87000000 Z=0.64000000 -4: X=0.87000000 Y=0.86000000 Z=0.21000000 -4: X=0.13000000 Y=0.14000000 Z=0.79000000 -4: X=0.21000000 Y=0.87000000 Z=0.86000000 -4: X=0.79000000 Y=0.13000000 Z=0.14000000 -4: X=0.79000000 Y=0.37000000 Z=0.64000000 -4: X=0.21000000 Y=0.63000000 Z=0.36000000 -4: X=0.71000000 Y=0.63000000 Z=0.14000000 -4: X=0.29000000 Y=0.37000000 Z=0.86000000 -4: X=0.36000000 Y=0.29000000 Z=0.13000000 -4: X=0.64000000 Y=0.71000000 Z=0.87000000 -4: X=0.14000000 Y=0.71000000 Z=0.63000000 -4: X=0.86000000 Y=0.29000000 Z=0.37000000 -4: X=0.86000000 Y=0.21000000 Z=0.87000000 -4: X=0.14000000 Y=0.79000000 Z=0.13000000 -4: X=0.64000000 Y=0.79000000 Z=0.37000000 -4: X=0.36000000 Y=0.21000000 Z=0.63000000 S NPT= 781 R0=.000100000 RMT= 1.91 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 -5: X=0.02700000 Y=0.08000000 Z=0.27400000 MULT=24 ISPLIT= 8 -5: X=0.97300000 Y=0.92000000 Z=0.72600000 -5: X=0.47300000 Y=0.92000000 Z=0.77400000 -5: X=0.52700000 Y=0.08000000 Z=0.22600000 -5: X=0.52700000 Y=0.42000000 Z=0.72600000 -5: X=0.47300000 Y=0.58000000 Z=0.27400000 -5: X=0.27400000 Y=0.02700000 Z=0.08000000 -5: X=0.72600000 Y=0.97300000 Z=0.92000000 -5: X=0.97300000 Y=0.58000000 Z=0.22600000 -5: X=0.02700000 Y=0.42000000 Z=0.77400000 -5: X=0.22600000 Y=0.97300000 Z=0.58000000 -5: X=0.77400000 Y=0.02700000 Z=0.42000000 -5: X=0.77400000 Y=0.47300000 Z=0.92000000 -5: X=0.22600000 Y=0.52700000 Z=0.08000000 -5: X=0.72600000 Y=0.52700000 Z=0.42000000 -5: X=0.27400000 Y=0.47300000 Z=0.58000000 -5: X=0.08000000 Y=0.27400000 Z=0.02700000 -5: X=0.92000000 Y=0.72600000 Z=0.97300000 -5: X=0.42000000 Y=0.72600000 Z=0.52700000 -5: X=0.58000000 Y=0.27400000 Z=0.47300000 -5: X=0.58000000 Y=0.22600000 Z=0.97300000 -5: X=0.42000000 Y=0.77400000 Z=0.02700000 -5: X=0.92000000 Y=0.77400000 Z=0.47300000 -5: X=0.08000000 Y=0.22600000 Z=0.52700000 S NPT= 781 R0=.000100000 RMT= 1.91 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000