P LATTICE,NONEQUIV.ATOMS 20 4 P21 MODE OF CALC=RELA unit=bohr 20.478962 19.466825 20.207786 90.000000 90.000000116.249000 ATOM -1: X=0.00801000 Y=0.82883000 Z=0.51775000 MULT= 2 ISPLIT= 8 -1: X=0.99199000 Y=0.17117000 Z=0.01775000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 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=0.37485000 Y=0.27953000 Z=0.93921000 MULT= 2 ISPLIT= 8 -2: X=0.62515000 Y=0.72047000 Z=0.43921000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 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 -3: X=0.32602000 Y=0.51125000 Z=0.18868000 MULT= 2 ISPLIT= 8 -3: X=0.67398000 Y=0.48875000 Z=0.68868000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 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 -4: X=0.22388000 Y=0.13003000 Z=0.27430000 MULT= 2 ISPLIT= 8 -4: X=0.77612000 Y=0.86997000 Z=0.77430000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 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 -5: X=0.35263000 Y=0.85533000 Z=0.36024000 MULT= 2 ISPLIT= 8 -5: X=0.64737000 Y=0.14467000 Z=0.86024000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 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 -6: X=0.37086000 Y=0.12002000 Z=0.61479000 MULT= 2 ISPLIT= 8 -6: X=0.62914000 Y=0.87998000 Z=0.11479000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 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 -7: X=0.08760000 Y=0.35770000 Z=0.62404000 MULT= 2 ISPLIT= 8 -7: X=0.91240000 Y=0.64230000 Z=0.12404000 In NPT= 781 R0=.000010000 RMT= 2.41 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.66930000 Y=0.30640000 Z=0.25652000 MULT= 2 ISPLIT= 8 -8: X=0.33070000 Y=0.69360000 Z=0.75652000 In NPT= 781 R0=.000010000 RMT= 2.41 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.23270000 Y=0.98120000 Z=0.44410000 MULT= 2 ISPLIT= 8 -9: X=0.76730000 Y=0.01880000 Z=0.94410000 P NPT= 781 R0=.000100000 RMT= 1.89 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.48120000 Y=0.73710000 Z=0.27870000 MULT= 2 ISPLIT= 8 -10: X=0.51880000 Y=0.26290000 Z=0.77870000 P NPT= 781 R0=.000100000 RMT= 1.89 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.21950000 Y=0.27520000 Z=0.09960000 MULT= 2 ISPLIT= 8 -11: X=0.78050000 Y=0.72480000 Z=0.59960000 P NPT= 781 R0=.000100000 RMT= 1.89 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.08540000 Y=0.13490000 Z=0.71360000 MULT= 2 ISPLIT= 8 -12: X=0.91460000 Y=0.86510000 Z=0.21360000 Cl NPT= 781 R0=.000100000 RMT= 2.07 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 -13: X=0.48460000 Y=0.11770000 Z=0.12790000 MULT= 2 ISPLIT= 8 -13: X=0.51540000 Y=0.88230000 Z=0.62790000 Cl NPT= 781 R0=.000100000 RMT= 2.07 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 -14: X=0.12800000 Y=0.46630000 Z=0.84930000 MULT= 2 ISPLIT= 8 -14: X=0.87200000 Y=0.53370000 Z=0.34930000 Cl NPT= 781 R0=.000100000 RMT= 2.07 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 -15: X=0.15030000 Y=0.63580000 Z=0.57850000 MULT= 2 ISPLIT= 8 -15: X=0.84970000 Y=0.36420000 Z=0.07850000 Cl NPT= 781 R0=.000100000 RMT= 2.07 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 -16: X=0.63790000 Y=0.51430000 Z=0.12640000 MULT= 2 ISPLIT= 8 -16: X=0.36210000 Y=0.48570000 Z=0.62640000 Cl NPT= 781 R0=.000100000 RMT= 2.07 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 -17: X=0.51850000 Y=0.34730000 Z=0.40480000 MULT= 2 ISPLIT= 8 -17: X=0.48150000 Y=0.65270000 Z=0.90480000 Cl NPT= 781 R0=.000100000 RMT= 2.07 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 -18: X=0.71320000 Y=0.11990000 Z=0.34860000 MULT= 2 ISPLIT= 8 -18: X=0.28680000 Y=0.88010000 Z=0.84860000 Cl NPT= 781 R0=.000100000 RMT= 2.07 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 -19: X=0.15130000 Y=0.69830000 Z=0.14590000 MULT= 2 ISPLIT= 8 -19: X=0.84870000 Y=0.30170000 Z=0.64590000 Cl NPT= 781 R0=.000100000 RMT= 2.07 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 -20: X=0.09590000 Y=0.30880000 Z=0.40590000 MULT= 2 ISPLIT= 8 -20: X=0.90410000 Y=0.69120000 Z=0.90590000 Cl NPT= 781 R0=.000100000 RMT= 2.07 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000