P LATTICE,NONEQUIV.ATOMS 8 223 Pm-3n MODE OF CALC=RELA unit=bohr 30.426480 30.426480 30.426480 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.31863000 Z=0.16415000 MULT=24 ISPLIT= 8 -1: X=0.00000000 Y=0.68137000 Z=0.83585000 -1: X=0.18137000 Y=0.50000000 Z=0.66415000 -1: X=0.81863000 Y=0.50000000 Z=0.33585000 -1: X=0.16415000 Y=0.00000000 Z=0.31863000 -1: X=0.83585000 Y=0.00000000 Z=0.68137000 -1: X=0.00000000 Y=0.68137000 Z=0.16415000 -1: X=0.00000000 Y=0.31863000 Z=0.83585000 -1: X=0.50000000 Y=0.66415000 Z=0.81863000 -1: X=0.50000000 Y=0.33585000 Z=0.18137000 -1: X=0.81863000 Y=0.50000000 Z=0.66415000 -1: X=0.18137000 Y=0.50000000 Z=0.33585000 -1: X=0.83585000 Y=0.00000000 Z=0.31863000 -1: X=0.16415000 Y=0.00000000 Z=0.68137000 -1: X=0.50000000 Y=0.33585000 Z=0.81863000 -1: X=0.50000000 Y=0.66415000 Z=0.18137000 -1: X=0.66415000 Y=0.18137000 Z=0.50000000 -1: X=0.33585000 Y=0.81863000 Z=0.50000000 -1: X=0.31863000 Y=0.16415000 Z=0.00000000 -1: X=0.68137000 Y=0.83585000 Z=0.00000000 -1: X=0.66415000 Y=0.81863000 Z=0.50000000 -1: X=0.33585000 Y=0.18137000 Z=0.50000000 -1: X=0.68137000 Y=0.16415000 Z=0.00000000 -1: X=0.31863000 Y=0.83585000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.15348000 Z=0.09257000 MULT=24 ISPLIT= 8 -2: X=0.00000000 Y=0.84652000 Z=0.90743000 -2: X=0.34652000 Y=0.50000000 Z=0.59257000 -2: X=0.65348000 Y=0.50000000 Z=0.40743000 -2: X=0.09257000 Y=0.00000000 Z=0.15348000 -2: X=0.90743000 Y=0.00000000 Z=0.84652000 -2: X=0.00000000 Y=0.84652000 Z=0.09257000 -2: X=0.00000000 Y=0.15348000 Z=0.90743000 -2: X=0.50000000 Y=0.59257000 Z=0.65348000 -2: X=0.50000000 Y=0.40743000 Z=0.34652000 -2: X=0.65348000 Y=0.50000000 Z=0.59257000 -2: X=0.34652000 Y=0.50000000 Z=0.40743000 -2: X=0.90743000 Y=0.00000000 Z=0.15348000 -2: X=0.09257000 Y=0.00000000 Z=0.84652000 -2: X=0.50000000 Y=0.40743000 Z=0.65348000 -2: X=0.50000000 Y=0.59257000 Z=0.34652000 -2: X=0.59257000 Y=0.34652000 Z=0.50000000 -2: X=0.40743000 Y=0.65348000 Z=0.50000000 -2: X=0.15348000 Y=0.09257000 Z=0.00000000 -2: X=0.84652000 Y=0.90743000 Z=0.00000000 -2: X=0.59257000 Y=0.65348000 Z=0.50000000 -2: X=0.40743000 Y=0.34652000 Z=0.50000000 -2: X=0.84652000 Y=0.09257000 Z=0.00000000 -2: X=0.15348000 Y=0.90743000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.16686000 Y=0.17039000 Z=0.40488000 MULT=48 ISPLIT= 8 -3: X=0.83314000 Y=0.82961000 Z=0.59512000 -3: X=0.32961000 Y=0.66686000 Z=0.90488000 -3: X=0.67039000 Y=0.33314000 Z=0.09512000 -3: X=0.16686000 Y=0.82961000 Z=0.59512000 -3: X=0.83314000 Y=0.17039000 Z=0.40488000 -3: X=0.40488000 Y=0.16686000 Z=0.17039000 -3: X=0.59512000 Y=0.83314000 Z=0.82961000 -3: X=0.83314000 Y=0.82961000 Z=0.40488000 -3: X=0.16686000 Y=0.17039000 Z=0.59512000 -3: X=0.67039000 Y=0.66686000 Z=0.09512000 -3: X=0.32961000 Y=0.33314000 Z=0.90488000 -3: X=0.33314000 Y=0.90488000 Z=0.67039000 -3: X=0.66686000 Y=0.09512000 Z=0.32961000 -3: X=0.67039000 Y=0.33314000 Z=0.90488000 -3: X=0.32961000 Y=0.66686000 Z=0.09512000 -3: X=0.83314000 Y=0.17039000 Z=0.59512000 -3: X=0.16686000 Y=0.82961000 Z=0.40488000 -3: X=0.59512000 Y=0.83314000 Z=0.17039000 -3: X=0.40488000 Y=0.16686000 Z=0.82961000 -3: X=0.32961000 Y=0.33314000 Z=0.09512000 -3: X=0.67039000 Y=0.66686000 Z=0.90488000 -3: X=0.66686000 Y=0.09512000 Z=0.67039000 -3: X=0.33314000 Y=0.90488000 Z=0.32961000 -3: X=0.40488000 Y=0.83314000 Z=0.82961000 -3: X=0.59512000 Y=0.16686000 Z=0.17039000 -3: X=0.66686000 Y=0.90488000 Z=0.32961000 -3: X=0.33314000 Y=0.09512000 Z=0.67039000 -3: X=0.59512000 Y=0.16686000 Z=0.82961000 -3: X=0.40488000 Y=0.83314000 Z=0.17039000 -3: X=0.33314000 Y=0.09512000 Z=0.32961000 -3: X=0.66686000 Y=0.90488000 Z=0.67039000 -3: X=0.90488000 Y=0.32961000 Z=0.66686000 -3: X=0.09512000 Y=0.67039000 Z=0.33314000 -3: X=0.17039000 Y=0.40488000 Z=0.16686000 -3: X=0.82961000 Y=0.59512000 Z=0.83314000 -3: X=0.09512000 Y=0.67039000 Z=0.66686000 -3: X=0.90488000 Y=0.32961000 Z=0.33314000 -3: X=0.82961000 Y=0.59512000 Z=0.16686000 -3: X=0.17039000 Y=0.40488000 Z=0.83314000 -3: X=0.90488000 Y=0.67039000 Z=0.33314000 -3: X=0.09512000 Y=0.32961000 Z=0.66686000 -3: X=0.82961000 Y=0.40488000 Z=0.83314000 -3: X=0.17039000 Y=0.59512000 Z=0.16686000 -3: X=0.09512000 Y=0.32961000 Z=0.33314000 -3: X=0.90488000 Y=0.67039000 Z=0.66686000 -3: X=0.17039000 Y=0.59512000 Z=0.83314000 -3: X=0.82961000 Y=0.40488000 Z=0.16686000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 6 ISPLIT= 8 -4: X=0.00000000 Y=0.50000000 Z=0.00000000 -4: X=0.50000000 Y=0.00000000 Z=0.50000000 -4: X=0.50000000 Y=0.00000000 Z=0.00000000 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 -4: X=0.50000000 Y=0.50000000 Z=0.00000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25000000 Y=0.50000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -5: X=0.75000000 Y=0.50000000 Z=0.00000000 -5: X=0.00000000 Y=0.75000000 Z=0.50000000 -5: X=0.00000000 Y=0.25000000 Z=0.50000000 -5: X=0.50000000 Y=0.00000000 Z=0.75000000 -5: X=0.50000000 Y=0.00000000 Z=0.25000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 ATOM -6: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -6: X=0.75000000 Y=0.00000000 Z=0.50000000 -6: X=0.50000000 Y=0.75000000 Z=0.00000000 -6: X=0.50000000 Y=0.25000000 Z=0.00000000 -6: X=0.00000000 Y=0.50000000 Z=0.75000000 -6: X=0.00000000 Y=0.50000000 Z=0.25000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 ATOM -7: X=0.18980000 Y=0.18980000 Z=0.18980000 MULT=16 ISPLIT= 4 -7: X=0.81020000 Y=0.81020000 Z=0.81020000 -7: X=0.31020000 Y=0.68980000 Z=0.68980000 -7: X=0.68980000 Y=0.31020000 Z=0.31020000 -7: X=0.18980000 Y=0.81020000 Z=0.81020000 -7: X=0.81020000 Y=0.18980000 Z=0.18980000 -7: X=0.81020000 Y=0.81020000 Z=0.18980000 -7: X=0.18980000 Y=0.18980000 Z=0.81020000 -7: X=0.68980000 Y=0.68980000 Z=0.31020000 -7: X=0.31020000 Y=0.31020000 Z=0.68980000 -7: X=0.68980000 Y=0.31020000 Z=0.68980000 -7: X=0.31020000 Y=0.68980000 Z=0.31020000 -7: X=0.81020000 Y=0.18980000 Z=0.81020000 -7: X=0.18980000 Y=0.81020000 Z=0.18980000 -7: X=0.31020000 Y=0.31020000 Z=0.31020000 -7: X=0.68980000 Y=0.68980000 Z=0.68980000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -8: X=0.00000000 Y=0.13490000 Z=0.29610000 MULT=24 ISPLIT= 8 -8: X=0.00000000 Y=0.86510000 Z=0.70390000 -8: X=0.36510000 Y=0.50000000 Z=0.79610000 -8: X=0.63490000 Y=0.50000000 Z=0.20390000 -8: X=0.29610000 Y=0.00000000 Z=0.13490000 -8: X=0.70390000 Y=0.00000000 Z=0.86510000 -8: X=0.00000000 Y=0.86510000 Z=0.29610000 -8: X=0.00000000 Y=0.13490000 Z=0.70390000 -8: X=0.50000000 Y=0.79610000 Z=0.63490000 -8: X=0.50000000 Y=0.20390000 Z=0.36510000 -8: X=0.63490000 Y=0.50000000 Z=0.79610000 -8: X=0.36510000 Y=0.50000000 Z=0.20390000 -8: X=0.70390000 Y=0.00000000 Z=0.13490000 -8: X=0.29610000 Y=0.00000000 Z=0.86510000 -8: X=0.50000000 Y=0.20390000 Z=0.63490000 -8: X=0.50000000 Y=0.79610000 Z=0.36510000 -8: X=0.79610000 Y=0.36510000 Z=0.50000000 -8: X=0.20390000 Y=0.63490000 Z=0.50000000 -8: X=0.13490000 Y=0.29610000 Z=0.00000000 -8: X=0.86510000 Y=0.70390000 Z=0.00000000 -8: X=0.79610000 Y=0.63490000 Z=0.50000000 -8: X=0.20390000 Y=0.36510000 Z=0.50000000 -8: X=0.86510000 Y=0.29610000 Z=0.00000000 -8: X=0.13490000 Y=0.70390000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000