P LATTICE,NONEQUIV.ATOMS 5 205 Pa-3 MODE OF CALC=RELA unit=bohr 22.555771 22.555771 22.555771 90.000000 90.000000 90.000000 ATOM -1: X=0.01488000 Y=0.27415000 Z=0.23101000 MULT=24 ISPLIT= 8 -1: X=0.98512000 Y=0.72585000 Z=0.76899000 -1: X=0.48512000 Y=0.72585000 Z=0.73101000 -1: X=0.51488000 Y=0.27415000 Z=0.26899000 -1: X=0.51488000 Y=0.22585000 Z=0.76899000 -1: X=0.48512000 Y=0.77415000 Z=0.23101000 -1: X=0.23101000 Y=0.01488000 Z=0.27415000 -1: X=0.76899000 Y=0.98512000 Z=0.72585000 -1: X=0.98512000 Y=0.77415000 Z=0.26899000 -1: X=0.01488000 Y=0.22585000 Z=0.73101000 -1: X=0.26899000 Y=0.98512000 Z=0.77415000 -1: X=0.73101000 Y=0.01488000 Z=0.22585000 -1: X=0.73101000 Y=0.48512000 Z=0.72585000 -1: X=0.26899000 Y=0.51488000 Z=0.27415000 -1: X=0.76899000 Y=0.51488000 Z=0.22585000 -1: X=0.23101000 Y=0.48512000 Z=0.77415000 -1: X=0.27415000 Y=0.23101000 Z=0.01488000 -1: X=0.72585000 Y=0.76899000 Z=0.98512000 -1: X=0.22585000 Y=0.76899000 Z=0.51488000 -1: X=0.77415000 Y=0.23101000 Z=0.48512000 -1: X=0.77415000 Y=0.26899000 Z=0.98512000 -1: X=0.22585000 Y=0.73101000 Z=0.01488000 -1: X=0.72585000 Y=0.73101000 Z=0.48512000 -1: X=0.27415000 Y=0.26899000 Z=0.51488000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.02160000 Y=0.28120000 Z=0.46230000 MULT=24 ISPLIT= 8 -3: X=0.97840000 Y=0.71880000 Z=0.53770000 -3: X=0.47840000 Y=0.71880000 Z=0.96230000 -3: X=0.52160000 Y=0.28120000 Z=0.03770000 -3: X=0.52160000 Y=0.21880000 Z=0.53770000 -3: X=0.47840000 Y=0.78120000 Z=0.46230000 -3: X=0.46230000 Y=0.02160000 Z=0.28120000 -3: X=0.53770000 Y=0.97840000 Z=0.71880000 -3: X=0.97840000 Y=0.78120000 Z=0.03770000 -3: X=0.02160000 Y=0.21880000 Z=0.96230000 -3: X=0.03770000 Y=0.97840000 Z=0.78120000 -3: X=0.96230000 Y=0.02160000 Z=0.21880000 -3: X=0.96230000 Y=0.47840000 Z=0.71880000 -3: X=0.03770000 Y=0.52160000 Z=0.28120000 -3: X=0.53770000 Y=0.52160000 Z=0.21880000 -3: X=0.46230000 Y=0.47840000 Z=0.78120000 -3: X=0.28120000 Y=0.46230000 Z=0.02160000 -3: X=0.71880000 Y=0.53770000 Z=0.97840000 -3: X=0.21880000 Y=0.53770000 Z=0.52160000 -3: X=0.78120000 Y=0.46230000 Z=0.47840000 -3: X=0.78120000 Y=0.03770000 Z=0.97840000 -3: X=0.21880000 Y=0.96230000 Z=0.02160000 -3: X=0.71880000 Y=0.96230000 Z=0.47840000 -3: X=0.28120000 Y=0.03770000 Z=0.52160000 Cl NPT= 781 R0=.000100000 RMT= 2.31 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21250000 Y=0.21250000 Z=0.21250000 MULT= 8 ISPLIT= 4 -4: X=0.78750000 Y=0.78750000 Z=0.78750000 -4: X=0.28750000 Y=0.78750000 Z=0.71250000 -4: X=0.71250000 Y=0.21250000 Z=0.28750000 -4: X=0.71250000 Y=0.28750000 Z=0.78750000 -4: X=0.28750000 Y=0.71250000 Z=0.21250000 -4: X=0.78750000 Y=0.71250000 Z=0.28750000 -4: X=0.21250000 Y=0.28750000 Z=0.71250000 P NPT= 781 R0=.000100000 RMT= 2.03 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.31830000 Y=0.31830000 Z=0.31830000 MULT= 8 ISPLIT= 4 -5: X=0.68170000 Y=0.68170000 Z=0.68170000 -5: X=0.18170000 Y=0.68170000 Z=0.81830000 -5: X=0.81830000 Y=0.31830000 Z=0.18170000 -5: X=0.81830000 Y=0.18170000 Z=0.68170000 -5: X=0.18170000 Y=0.81830000 Z=0.31830000 -5: X=0.68170000 Y=0.81830000 Z=0.18170000 -5: X=0.31830000 Y=0.18170000 Z=0.81830000 P NPT= 781 R0=.000100000 RMT= 2.03 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503