H LATTICE,NONEQUIV.ATOMS 9 190 P-62c MODE OF CALC=RELA unit=bohr 25.125799 25.125799 15.129147 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18418000 Y=0.33338000 Z=0.00083000 MULT=12 ISPLIT= 8 -2: X=0.14920000 Y=0.81582000 Z=0.49917000 -2: X=0.33338000 Y=0.18418000 Z=0.50083000 -2: X=0.66662000 Y=0.85080000 Z=0.00083000 -2: X=0.85080000 Y=0.66662000 Z=0.99917000 -2: X=0.18418000 Y=0.33338000 Z=0.49917000 -2: X=0.81582000 Y=0.14920000 Z=0.50083000 -2: X=0.14920000 Y=0.81582000 Z=0.00083000 -2: X=0.33338000 Y=0.18418000 Z=0.99917000 -2: X=0.66662000 Y=0.85080000 Z=0.49917000 -2: X=0.85080000 Y=0.66662000 Z=0.50083000 -2: X=0.81582000 Y=0.14920000 Z=0.99917000 Ag NPT= 781 R0=.000010000 RMT= 2.45 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.44280000 Y=0.21810000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.77530000 Y=0.55720000 Z=0.25000000 -3: X=0.21810000 Y=0.44280000 Z=0.75000000 -3: X=0.78190000 Y=0.22470000 Z=0.25000000 -3: X=0.22470000 Y=0.78190000 Z=0.75000000 -3: X=0.55720000 Y=0.77530000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.11060000 Y=0.52930000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.41870000 Y=0.88940000 Z=0.25000000 -4: X=0.52930000 Y=0.11060000 Z=0.75000000 -4: X=0.47070000 Y=0.58130000 Z=0.25000000 -4: X=0.58130000 Y=0.47070000 Z=0.75000000 -4: X=0.88940000 Y=0.41870000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.37076000 Y=0.36761000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.99685000 Y=0.62924000 Z=0.25000000 -5: X=0.36761000 Y=0.37076000 Z=0.75000000 -5: X=0.63239000 Y=0.00315000 Z=0.25000000 -5: X=0.00315000 Y=0.63239000 Z=0.75000000 -5: X=0.62924000 Y=0.99685000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.45 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.46314000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -6: X=0.53686000 Y=0.53686000 Z=0.50000000 -6: X=0.00000000 Y=0.46314000 Z=0.50000000 -6: X=0.00000000 Y=0.46314000 Z=0.00000000 -6: X=0.46314000 Y=0.00000000 Z=0.50000000 -6: X=0.53686000 Y=0.53686000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.45 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.14080000 Y=0.22330000 Z=0.25000000 MULT= 6 ISPLIT= 8 -7: X=0.08250000 Y=0.85920000 Z=0.25000000 -7: X=0.22330000 Y=0.14080000 Z=0.75000000 -7: X=0.77670000 Y=0.91750000 Z=0.25000000 -7: X=0.91750000 Y=0.77670000 Z=0.75000000 -7: X=0.85920000 Y=0.08250000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.29461000 Y=0.00368000 Z=0.25000000 MULT= 6 ISPLIT= 8 -8: X=0.70907000 Y=0.70539000 Z=0.25000000 -8: X=0.00368000 Y=0.29461000 Z=0.75000000 -8: X=0.99632000 Y=0.29093000 Z=0.25000000 -8: X=0.29093000 Y=0.99632000 Z=0.75000000 -8: X=0.70539000 Y=0.70907000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.45 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.33333333 Y=0.66666667 Z=0.00080000 MULT= 4 ISPLIT= 4 -9: X=0.33333334 Y=0.66666667 Z=0.49920000 -9: X=0.66666667 Y=0.33333333 Z=0.50080000 -9: X=0.66666666 Y=0.33333333 Z=0.99920000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000