P LATTICE,NONEQUIV.ATOMS 8 223 Pm-3n MODE OF CALC=RELA unit=bohr 30.356561 30.356561 30.356561 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.31861000 Z=0.16357000 MULT=24 ISPLIT= 8 -1: X=0.00000000 Y=0.68139000 Z=0.83643000 -1: X=0.18139000 Y=0.50000000 Z=0.66357000 -1: X=0.81861000 Y=0.50000000 Z=0.33643000 -1: X=0.16357000 Y=0.00000000 Z=0.31861000 -1: X=0.83643000 Y=0.00000000 Z=0.68139000 -1: X=0.00000000 Y=0.68139000 Z=0.16357000 -1: X=0.00000000 Y=0.31861000 Z=0.83643000 -1: X=0.50000000 Y=0.66357000 Z=0.81861000 -1: X=0.50000000 Y=0.33643000 Z=0.18139000 -1: X=0.81861000 Y=0.50000000 Z=0.66357000 -1: X=0.18139000 Y=0.50000000 Z=0.33643000 -1: X=0.83643000 Y=0.00000000 Z=0.31861000 -1: X=0.16357000 Y=0.00000000 Z=0.68139000 -1: X=0.50000000 Y=0.33643000 Z=0.81861000 -1: X=0.50000000 Y=0.66357000 Z=0.18139000 -1: X=0.66357000 Y=0.18139000 Z=0.50000000 -1: X=0.33643000 Y=0.81861000 Z=0.50000000 -1: X=0.31861000 Y=0.16357000 Z=0.00000000 -1: X=0.68139000 Y=0.83643000 Z=0.00000000 -1: X=0.66357000 Y=0.81861000 Z=0.50000000 -1: X=0.33643000 Y=0.18139000 Z=0.50000000 -1: X=0.68139000 Y=0.16357000 Z=0.00000000 -1: X=0.31861000 Y=0.83643000 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=0.15237000 Z=0.09176000 MULT=24 ISPLIT= 8 -2: X=0.00000000 Y=0.84763000 Z=0.90824000 -2: X=0.34763000 Y=0.50000000 Z=0.59176000 -2: X=0.65237000 Y=0.50000000 Z=0.40824000 -2: X=0.09176000 Y=0.00000000 Z=0.15237000 -2: X=0.90824000 Y=0.00000000 Z=0.84763000 -2: X=0.00000000 Y=0.84763000 Z=0.09176000 -2: X=0.00000000 Y=0.15237000 Z=0.90824000 -2: X=0.50000000 Y=0.59176000 Z=0.65237000 -2: X=0.50000000 Y=0.40824000 Z=0.34763000 -2: X=0.65237000 Y=0.50000000 Z=0.59176000 -2: X=0.34763000 Y=0.50000000 Z=0.40824000 -2: X=0.90824000 Y=0.00000000 Z=0.15237000 -2: X=0.09176000 Y=0.00000000 Z=0.84763000 -2: X=0.50000000 Y=0.40824000 Z=0.65237000 -2: X=0.50000000 Y=0.59176000 Z=0.34763000 -2: X=0.59176000 Y=0.34763000 Z=0.50000000 -2: X=0.40824000 Y=0.65237000 Z=0.50000000 -2: X=0.15237000 Y=0.09176000 Z=0.00000000 -2: X=0.84763000 Y=0.90824000 Z=0.00000000 -2: X=0.59176000 Y=0.65237000 Z=0.50000000 -2: X=0.40824000 Y=0.34763000 Z=0.50000000 -2: X=0.84763000 Y=0.09176000 Z=0.00000000 -2: X=0.15237000 Y=0.90824000 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=0.16711000 Y=0.16990000 Z=0.40512000 MULT=48 ISPLIT= 8 -3: X=0.83289000 Y=0.83010000 Z=0.59488000 -3: X=0.33010000 Y=0.66711000 Z=0.90512000 -3: X=0.66990000 Y=0.33289000 Z=0.09488000 -3: X=0.16711000 Y=0.83010000 Z=0.59488000 -3: X=0.83289000 Y=0.16990000 Z=0.40512000 -3: X=0.40512000 Y=0.16711000 Z=0.16990000 -3: X=0.59488000 Y=0.83289000 Z=0.83010000 -3: X=0.83289000 Y=0.83010000 Z=0.40512000 -3: X=0.16711000 Y=0.16990000 Z=0.59488000 -3: X=0.66990000 Y=0.66711000 Z=0.09488000 -3: X=0.33010000 Y=0.33289000 Z=0.90512000 -3: X=0.33289000 Y=0.90512000 Z=0.66990000 -3: X=0.66711000 Y=0.09488000 Z=0.33010000 -3: X=0.66990000 Y=0.33289000 Z=0.90512000 -3: X=0.33010000 Y=0.66711000 Z=0.09488000 -3: X=0.83289000 Y=0.16990000 Z=0.59488000 -3: X=0.16711000 Y=0.83010000 Z=0.40512000 -3: X=0.59488000 Y=0.83289000 Z=0.16990000 -3: X=0.40512000 Y=0.16711000 Z=0.83010000 -3: X=0.33010000 Y=0.33289000 Z=0.09488000 -3: X=0.66990000 Y=0.66711000 Z=0.90512000 -3: X=0.66711000 Y=0.09488000 Z=0.66990000 -3: X=0.33289000 Y=0.90512000 Z=0.33010000 -3: X=0.40512000 Y=0.83289000 Z=0.83010000 -3: X=0.59488000 Y=0.16711000 Z=0.16990000 -3: X=0.66711000 Y=0.90512000 Z=0.33010000 -3: X=0.33289000 Y=0.09488000 Z=0.66990000 -3: X=0.59488000 Y=0.16711000 Z=0.83010000 -3: X=0.40512000 Y=0.83289000 Z=0.16990000 -3: X=0.33289000 Y=0.09488000 Z=0.33010000 -3: X=0.66711000 Y=0.90512000 Z=0.66990000 -3: X=0.90512000 Y=0.33010000 Z=0.66711000 -3: X=0.09488000 Y=0.66990000 Z=0.33289000 -3: X=0.16990000 Y=0.40512000 Z=0.16711000 -3: X=0.83010000 Y=0.59488000 Z=0.83289000 -3: X=0.09488000 Y=0.66990000 Z=0.66711000 -3: X=0.90512000 Y=0.33010000 Z=0.33289000 -3: X=0.83010000 Y=0.59488000 Z=0.16711000 -3: X=0.16990000 Y=0.40512000 Z=0.83289000 -3: X=0.90512000 Y=0.66990000 Z=0.33289000 -3: X=0.09488000 Y=0.33010000 Z=0.66711000 -3: X=0.83010000 Y=0.40512000 Z=0.83289000 -3: X=0.16990000 Y=0.59488000 Z=0.16711000 -3: X=0.09488000 Y=0.33010000 Z=0.33289000 -3: X=0.90512000 Y=0.66990000 Z=0.66711000 -3: X=0.16990000 Y=0.59488000 Z=0.83289000 -3: X=0.83010000 Y=0.40512000 Z=0.16711000 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 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 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=0.18920000 Y=0.18920000 Z=0.18920000 MULT=16 ISPLIT= 4 -7: X=0.81080000 Y=0.81080000 Z=0.81080000 -7: X=0.31080000 Y=0.68920000 Z=0.68920000 -7: X=0.68920000 Y=0.31080000 Z=0.31080000 -7: X=0.18920000 Y=0.81080000 Z=0.81080000 -7: X=0.81080000 Y=0.18920000 Z=0.18920000 -7: X=0.81080000 Y=0.81080000 Z=0.18920000 -7: X=0.18920000 Y=0.18920000 Z=0.81080000 -7: X=0.68920000 Y=0.68920000 Z=0.31080000 -7: X=0.31080000 Y=0.31080000 Z=0.68920000 -7: X=0.68920000 Y=0.31080000 Z=0.68920000 -7: X=0.31080000 Y=0.68920000 Z=0.31080000 -7: X=0.81080000 Y=0.18920000 Z=0.81080000 -7: X=0.18920000 Y=0.81080000 Z=0.18920000 -7: X=0.31080000 Y=0.31080000 Z=0.31080000 -7: X=0.68920000 Y=0.68920000 Z=0.68920000 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=0.13560000 Z=0.29580000 MULT=24 ISPLIT= 8 -8: X=0.00000000 Y=0.86440000 Z=0.70420000 -8: X=0.36440000 Y=0.50000000 Z=0.79580000 -8: X=0.63560000 Y=0.50000000 Z=0.20420000 -8: X=0.29580000 Y=0.00000000 Z=0.13560000 -8: X=0.70420000 Y=0.00000000 Z=0.86440000 -8: X=0.00000000 Y=0.86440000 Z=0.29580000 -8: X=0.00000000 Y=0.13560000 Z=0.70420000 -8: X=0.50000000 Y=0.79580000 Z=0.63560000 -8: X=0.50000000 Y=0.20420000 Z=0.36440000 -8: X=0.63560000 Y=0.50000000 Z=0.79580000 -8: X=0.36440000 Y=0.50000000 Z=0.20420000 -8: X=0.70420000 Y=0.00000000 Z=0.13560000 -8: X=0.29580000 Y=0.00000000 Z=0.86440000 -8: X=0.50000000 Y=0.20420000 Z=0.63560000 -8: X=0.50000000 Y=0.79580000 Z=0.36440000 -8: X=0.79580000 Y=0.36440000 Z=0.50000000 -8: X=0.20420000 Y=0.63560000 Z=0.50000000 -8: X=0.13560000 Y=0.29580000 Z=0.00000000 -8: X=0.86440000 Y=0.70420000 Z=0.00000000 -8: X=0.79580000 Y=0.63560000 Z=0.50000000 -8: X=0.20420000 Y=0.36440000 Z=0.50000000 -8: X=0.86440000 Y=0.29580000 Z=0.00000000 -8: X=0.13560000 Y=0.70420000 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