P LATTICE,NONEQUIV.ATOMS 5 205 Pa-3 MODE OF CALC=RELA unit=bohr 23.829447 23.829447 23.829447 90.000000 90.000000 90.000000 ATOM -1: X=0.00140000 Y=0.25620000 Z=0.03180000 MULT=24 ISPLIT= 8 -1: X=0.99860000 Y=0.74380000 Z=0.96820000 -1: X=0.49860000 Y=0.74380000 Z=0.53180000 -1: X=0.50140000 Y=0.25620000 Z=0.46820000 -1: X=0.50140000 Y=0.24380000 Z=0.96820000 -1: X=0.49860000 Y=0.75620000 Z=0.03180000 -1: X=0.03180000 Y=0.00140000 Z=0.25620000 -1: X=0.96820000 Y=0.99860000 Z=0.74380000 -1: X=0.99860000 Y=0.75620000 Z=0.46820000 -1: X=0.00140000 Y=0.24380000 Z=0.53180000 -1: X=0.46820000 Y=0.99860000 Z=0.75620000 -1: X=0.53180000 Y=0.00140000 Z=0.24380000 -1: X=0.53180000 Y=0.49860000 Z=0.74380000 -1: X=0.46820000 Y=0.50140000 Z=0.25620000 -1: X=0.96820000 Y=0.50140000 Z=0.24380000 -1: X=0.03180000 Y=0.49860000 Z=0.75620000 -1: X=0.25620000 Y=0.03180000 Z=0.00140000 -1: X=0.74380000 Y=0.96820000 Z=0.99860000 -1: X=0.24380000 Y=0.96820000 Z=0.50140000 -1: X=0.75620000 Y=0.03180000 Z=0.49860000 -1: X=0.75620000 Y=0.46820000 Z=0.99860000 -1: X=0.24380000 Y=0.53180000 Z=0.00140000 -1: X=0.74380000 Y=0.53180000 Z=0.49860000 -1: X=0.25620000 Y=0.46820000 Z=0.50140000 Hg NPT= 781 R0=.000005000 RMT= 2.45 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.21640000 Y=0.21640000 Z=0.21640000 MULT= 8 ISPLIT= 4 -2: X=0.78360000 Y=0.78360000 Z=0.78360000 -2: X=0.28360000 Y=0.78360000 Z=0.71640000 -2: X=0.71640000 Y=0.21640000 Z=0.28360000 -2: X=0.71640000 Y=0.28360000 Z=0.78360000 -2: X=0.28360000 Y=0.71640000 Z=0.21640000 -2: X=0.78360000 Y=0.71640000 Z=0.28360000 -2: X=0.21640000 Y=0.28360000 Z=0.71640000 Hg NPT= 781 R0=.000005000 RMT= 2.45 Z: 80.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.44580000 Y=0.44580000 Z=0.44580000 MULT= 8 ISPLIT= 4 -3: X=0.55420000 Y=0.55420000 Z=0.55420000 -3: X=0.05420000 Y=0.55420000 Z=0.94580000 -3: X=0.94580000 Y=0.44580000 Z=0.05420000 -3: X=0.94580000 Y=0.05420000 Z=0.55420000 -3: X=0.05420000 Y=0.94580000 Z=0.44580000 -3: X=0.55420000 Y=0.94580000 Z=0.05420000 -3: X=0.44580000 Y=0.05420000 Z=0.94580000 As NPT= 781 R0=.000050000 RMT= 2.22 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.10050000 Y=0.10050000 Z=0.10050000 MULT= 8 ISPLIT= 4 -4: X=0.89950000 Y=0.89950000 Z=0.89950000 -4: X=0.39950000 Y=0.89950000 Z=0.60050000 -4: X=0.60050000 Y=0.10050000 Z=0.39950000 -4: X=0.60050000 Y=0.39950000 Z=0.89950000 -4: X=0.39950000 Y=0.60050000 Z=0.10050000 -4: X=0.89950000 Y=0.60050000 Z=0.39950000 -4: X=0.10050000 Y=0.39950000 Z=0.60050000 As NPT= 781 R0=.000050000 RMT= 2.22 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.18850000 Y=0.43340000 Z=0.25640000 MULT=24 ISPLIT= 8 -5: X=0.81150000 Y=0.56660000 Z=0.74360000 -5: X=0.31150000 Y=0.56660000 Z=0.75640000 -5: X=0.68850000 Y=0.43340000 Z=0.24360000 -5: X=0.68850000 Y=0.06660000 Z=0.74360000 -5: X=0.31150000 Y=0.93340000 Z=0.25640000 -5: X=0.25640000 Y=0.18850000 Z=0.43340000 -5: X=0.74360000 Y=0.81150000 Z=0.56660000 -5: X=0.81150000 Y=0.93340000 Z=0.24360000 -5: X=0.18850000 Y=0.06660000 Z=0.75640000 -5: X=0.24360000 Y=0.81150000 Z=0.93340000 -5: X=0.75640000 Y=0.18850000 Z=0.06660000 -5: X=0.75640000 Y=0.31150000 Z=0.56660000 -5: X=0.24360000 Y=0.68850000 Z=0.43340000 -5: X=0.74360000 Y=0.68850000 Z=0.06660000 -5: X=0.25640000 Y=0.31150000 Z=0.93340000 -5: X=0.43340000 Y=0.25640000 Z=0.18850000 -5: X=0.56660000 Y=0.74360000 Z=0.81150000 -5: X=0.06660000 Y=0.74360000 Z=0.68850000 -5: X=0.93340000 Y=0.25640000 Z=0.31150000 -5: X=0.93340000 Y=0.24360000 Z=0.81150000 -5: X=0.06660000 Y=0.75640000 Z=0.18850000 -5: X=0.56660000 Y=0.75640000 Z=0.31150000 -5: X=0.43340000 Y=0.24360000 Z=0.68850000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000