P LATTICE,NONEQUIV.ATOMS 8 215 P-43m MODE OF CALC=RELA unit=bohr 21.032652 21.032652 21.032652 90.000000 90.000000 90.000000 ATOM -1: X=0.33000000 Y=0.33000000 Z=0.33000000 MULT= 4 ISPLIT= 4 -1: X=0.33000000 Y=0.67000000 Z=0.67000000 -1: X=0.67000000 Y=0.67000000 Z=0.33000000 -1: X=0.67000000 Y=0.33000000 Z=0.67000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.82000000 Y=0.82000000 Z=0.82000000 MULT= 4 ISPLIT= 4 -2: X=0.82000000 Y=0.18000000 Z=0.18000000 -2: X=0.18000000 Y=0.18000000 Z=0.82000000 -2: X=0.18000000 Y=0.82000000 Z=0.18000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.10000000 Y=0.10000000 Z=0.10000000 MULT= 4 ISPLIT= 4 -3: X=0.10000000 Y=0.90000000 Z=0.90000000 -3: X=0.90000000 Y=0.90000000 Z=0.10000000 -3: X=0.90000000 Y=0.10000000 Z=0.90000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.14000000 Y=0.50000000 Z=0.50000000 MULT= 6 ISPLIT= 8 -4: X=0.50000000 Y=0.86000000 Z=0.50000000 -4: X=0.50000000 Y=0.14000000 Z=0.50000000 -4: X=0.86000000 Y=0.50000000 Z=0.50000000 -4: X=0.50000000 Y=0.50000000 Z=0.86000000 -4: X=0.50000000 Y=0.50000000 Z=0.14000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -5: X=0.36000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -5: X=0.00000000 Y=0.64000000 Z=0.00000000 -5: X=0.00000000 Y=0.36000000 Z=0.00000000 -5: X=0.64000000 Y=0.00000000 Z=0.00000000 -5: X=0.00000000 Y=0.00000000 Z=0.64000000 -5: X=0.00000000 Y=0.00000000 Z=0.36000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -6: X=0.19000000 Y=0.19000000 Z=0.53000000 MULT=12 ISPLIT= 8 -6: X=0.19000000 Y=0.81000000 Z=0.47000000 -6: X=0.53000000 Y=0.19000000 Z=0.19000000 -6: X=0.81000000 Y=0.81000000 Z=0.53000000 -6: X=0.19000000 Y=0.47000000 Z=0.81000000 -6: X=0.81000000 Y=0.19000000 Z=0.47000000 -6: X=0.47000000 Y=0.81000000 Z=0.19000000 -6: X=0.81000000 Y=0.53000000 Z=0.81000000 -6: X=0.53000000 Y=0.81000000 Z=0.81000000 -6: X=0.81000000 Y=0.47000000 Z=0.19000000 -6: X=0.47000000 Y=0.19000000 Z=0.81000000 -6: X=0.19000000 Y=0.53000000 Z=0.19000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -7: X=0.61000000 Y=0.61000000 Z=0.61000000 MULT= 4 ISPLIT= 4 -7: X=0.61000000 Y=0.39000000 Z=0.39000000 -7: X=0.39000000 Y=0.39000000 Z=0.61000000 -7: X=0.39000000 Y=0.61000000 Z=0.39000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -8: X=0.31000000 Y=0.31000000 Z=0.05000000 MULT=12 ISPLIT= 8 -8: X=0.31000000 Y=0.69000000 Z=0.95000000 -8: X=0.05000000 Y=0.31000000 Z=0.31000000 -8: X=0.69000000 Y=0.69000000 Z=0.05000000 -8: X=0.31000000 Y=0.95000000 Z=0.69000000 -8: X=0.69000000 Y=0.31000000 Z=0.95000000 -8: X=0.95000000 Y=0.69000000 Z=0.31000000 -8: X=0.69000000 Y=0.05000000 Z=0.69000000 -8: X=0.05000000 Y=0.69000000 Z=0.69000000 -8: X=0.69000000 Y=0.95000000 Z=0.31000000 -8: X=0.95000000 Y=0.31000000 Z=0.69000000 -8: X=0.31000000 Y=0.05000000 Z=0.31000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000