P LATTICE,NONEQUIV.ATOMS 6 205 Pa-3 MODE OF CALC=RELA unit=bohr 24.827222 24.827222 24.827222 90.000000 90.000000 90.000000 ATOM -1: X=0.04791000 Y=0.28777000 Z=0.08347000 MULT=24 ISPLIT= 8 -1: X=0.95209000 Y=0.71223000 Z=0.91653000 -1: X=0.45209000 Y=0.71223000 Z=0.58347000 -1: X=0.54791000 Y=0.28777000 Z=0.41653000 -1: X=0.54791000 Y=0.21223000 Z=0.91653000 -1: X=0.45209000 Y=0.78777000 Z=0.08347000 -1: X=0.08347000 Y=0.04791000 Z=0.28777000 -1: X=0.91653000 Y=0.95209000 Z=0.71223000 -1: X=0.95209000 Y=0.78777000 Z=0.41653000 -1: X=0.04791000 Y=0.21223000 Z=0.58347000 -1: X=0.41653000 Y=0.95209000 Z=0.78777000 -1: X=0.58347000 Y=0.04791000 Z=0.21223000 -1: X=0.58347000 Y=0.45209000 Z=0.71223000 -1: X=0.41653000 Y=0.54791000 Z=0.28777000 -1: X=0.91653000 Y=0.54791000 Z=0.21223000 -1: X=0.08347000 Y=0.45209000 Z=0.78777000 -1: X=0.28777000 Y=0.08347000 Z=0.04791000 -1: X=0.71223000 Y=0.91653000 Z=0.95209000 -1: X=0.21223000 Y=0.91653000 Z=0.54791000 -1: X=0.78777000 Y=0.08347000 Z=0.45209000 -1: X=0.78777000 Y=0.41653000 Z=0.95209000 -1: X=0.21223000 Y=0.58347000 Z=0.04791000 -1: X=0.71223000 Y=0.58347000 Z=0.45209000 -1: X=0.28777000 Y=0.41653000 Z=0.54791000 Hg NPT= 781 R0=.000005000 RMT= 2.46 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=0.00000000 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 Hg NPT= 781 R0=.000005000 RMT= 2.46 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=0.16590000 Y=0.44763000 Z=0.25466000 MULT=24 ISPLIT= 8 -3: X=0.83410000 Y=0.55237000 Z=0.74534000 -3: X=0.33410000 Y=0.55237000 Z=0.75466000 -3: X=0.66590000 Y=0.44763000 Z=0.24534000 -3: X=0.66590000 Y=0.05237000 Z=0.74534000 -3: X=0.33410000 Y=0.94763000 Z=0.25466000 -3: X=0.25466000 Y=0.16590000 Z=0.44763000 -3: X=0.74534000 Y=0.83410000 Z=0.55237000 -3: X=0.83410000 Y=0.94763000 Z=0.24534000 -3: X=0.16590000 Y=0.05237000 Z=0.75466000 -3: X=0.24534000 Y=0.83410000 Z=0.94763000 -3: X=0.75466000 Y=0.16590000 Z=0.05237000 -3: X=0.75466000 Y=0.33410000 Z=0.55237000 -3: X=0.24534000 Y=0.66590000 Z=0.44763000 -3: X=0.74534000 Y=0.66590000 Z=0.05237000 -3: X=0.25466000 Y=0.33410000 Z=0.94763000 -3: X=0.44763000 Y=0.25466000 Z=0.16590000 -3: X=0.55237000 Y=0.74534000 Z=0.83410000 -3: X=0.05237000 Y=0.74534000 Z=0.66590000 -3: X=0.94763000 Y=0.25466000 Z=0.33410000 -3: X=0.94763000 Y=0.24534000 Z=0.83410000 -3: X=0.05237000 Y=0.75466000 Z=0.16590000 -3: X=0.55237000 Y=0.75466000 Z=0.33410000 -3: X=0.44763000 Y=0.24534000 Z=0.66590000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.44717000 Y=0.44717000 Z=0.44717000 MULT= 8 ISPLIT= 4 -4: X=0.55283000 Y=0.55283000 Z=0.55283000 -4: X=0.05283000 Y=0.55283000 Z=0.94717000 -4: X=0.94717000 Y=0.44717000 Z=0.05283000 -4: X=0.94717000 Y=0.05283000 Z=0.55283000 -4: X=0.05283000 Y=0.94717000 Z=0.44717000 -4: X=0.55283000 Y=0.94717000 Z=0.05283000 -4: X=0.44717000 Y=0.05283000 Z=0.94717000 As NPT= 781 R0=.000050000 RMT= 2.23 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=0.10974000 Y=0.10974000 Z=0.10974000 MULT= 8 ISPLIT= 4 -5: X=0.89026000 Y=0.89026000 Z=0.89026000 -5: X=0.39026000 Y=0.89026000 Z=0.60974000 -5: X=0.60974000 Y=0.10974000 Z=0.39026000 -5: X=0.60974000 Y=0.39026000 Z=0.89026000 -5: X=0.39026000 Y=0.60974000 Z=0.10974000 -5: X=0.89026000 Y=0.60974000 Z=0.39026000 -5: X=0.10974000 Y=0.39026000 Z=0.60974000 As NPT= 781 R0=.000050000 RMT= 2.23 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 -6: X=0.27050000 Y=0.27050000 Z=0.27050000 MULT= 8 ISPLIT= 4 -6: X=0.72950000 Y=0.72950000 Z=0.72950000 -6: X=0.22950000 Y=0.72950000 Z=0.77050000 -6: X=0.77050000 Y=0.27050000 Z=0.22950000 -6: X=0.77050000 Y=0.22950000 Z=0.72950000 -6: X=0.22950000 Y=0.77050000 Z=0.27050000 -6: X=0.72950000 Y=0.77050000 Z=0.22950000 -6: X=0.27050000 Y=0.22950000 Z=0.77050000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503