P LATTICE,NONEQUIV.ATOMS 7 85 P4/n MODE OF CALC=RELA unit=bohr 20.581196 20.581196 18.778209 90.000000 90.000000 90.000000 ATOM -1: X=0.02293000 Y=0.63588000 Z=0.15827000 MULT= 8 ISPLIT= 8 -1: X=0.97707000 Y=0.36412000 Z=0.84173000 -1: X=0.86412000 Y=0.02293000 Z=0.15827000 -1: X=0.13588000 Y=0.97707000 Z=0.84173000 -1: X=0.47707000 Y=0.86412000 Z=0.15827000 -1: X=0.52293000 Y=0.13588000 Z=0.84173000 -1: X=0.63588000 Y=0.47707000 Z=0.15827000 -1: X=0.36412000 Y=0.52293000 Z=0.84173000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.17981000 Y=0.11851000 Z=0.40997000 MULT= 8 ISPLIT= 8 -2: X=0.82019000 Y=0.88149000 Z=0.59003000 -2: X=0.38149000 Y=0.17981000 Z=0.40997000 -2: X=0.61851000 Y=0.82019000 Z=0.59003000 -2: X=0.32019000 Y=0.38149000 Z=0.40997000 -2: X=0.67981000 Y=0.61851000 Z=0.59003000 -2: X=0.11851000 Y=0.32019000 Z=0.40997000 -2: X=0.88149000 Y=0.67981000 Z=0.59003000 Se NPT= 781 R0=.000050000 RMT= 2.16 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.15120000 Y=0.61170000 Z=0.37060000 MULT= 8 ISPLIT= 8 -3: X=0.84880000 Y=0.38830000 Z=0.62940000 -3: X=0.88830000 Y=0.15120000 Z=0.37060000 -3: X=0.11170000 Y=0.84880000 Z=0.62940000 -3: X=0.34880000 Y=0.88830000 Z=0.37060000 -3: X=0.65120000 Y=0.11170000 Z=0.62940000 -3: X=0.61170000 Y=0.34880000 Z=0.37060000 -3: X=0.38830000 Y=0.65120000 Z=0.62940000 Cl NPT= 781 R0=.000100000 RMT= 2.15 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.61500000 Y=0.02160000 Z=0.27970000 MULT= 8 ISPLIT= 8 -4: X=0.38500000 Y=0.97840000 Z=0.72030000 -4: X=0.47840000 Y=0.61500000 Z=0.27970000 -4: X=0.52160000 Y=0.38500000 Z=0.72030000 -4: X=0.88500000 Y=0.47840000 Z=0.27970000 -4: X=0.11500000 Y=0.52160000 Z=0.72030000 -4: X=0.02160000 Y=0.88500000 Z=0.27970000 -4: X=0.97840000 Y=0.11500000 Z=0.72030000 Cl NPT= 781 R0=.000100000 RMT= 2.15 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.05240000 Y=0.14270000 Z=0.06620000 MULT= 8 ISPLIT= 8 -5: X=0.94760000 Y=0.85730000 Z=0.93380000 -5: X=0.35730000 Y=0.05240000 Z=0.06620000 -5: X=0.64270000 Y=0.94760000 Z=0.93380000 -5: X=0.44760000 Y=0.35730000 Z=0.06620000 -5: X=0.55240000 Y=0.64270000 Z=0.93380000 -5: X=0.14270000 Y=0.44760000 Z=0.06620000 -5: X=0.85730000 Y=0.55240000 Z=0.93380000 Cl NPT= 781 R0=.000100000 RMT= 2.15 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.25000000 Y=0.75000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -6: X=0.75000000 Y=0.25000000 Z=0.00000000 Cl NPT= 781 R0=.000100000 RMT= 2.15 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.25000000 Y=0.25000000 Z=0.79870000 MULT= 2 ISPLIT=-2 -7: X=0.75000000 Y=0.75000000 Z=0.20130000 Cl NPT= 781 R0=.000100000 RMT= 2.15 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000