P LATTICE,NONEQUIV.ATOMS 16 4 P21 MODE OF CALC=RELA unit=bohr 21.067045 15.869731 10.077343 90.000000 90.000000108.422000 ATOM -1: X=0.12945000 Y=0.00338000 Z=0.24647000 MULT= 2 ISPLIT= 8 -1: X=0.87055000 Y=0.99662000 Z=0.74647000 Hg NPT= 781 R0=.000005000 RMT= 2.27 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=0.62586000 Y=0.00612000 Z=0.25889000 MULT= 2 ISPLIT= 8 -2: X=0.37414000 Y=0.99388000 Z=0.75889000 Hg NPT= 781 R0=.000005000 RMT= 2.27 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=0.20835000 Y=0.37438000 Z=0.74340000 MULT= 2 ISPLIT= 8 -3: X=0.79165000 Y=0.62562000 Z=0.24340000 Hg NPT= 781 R0=.000005000 RMT= 2.27 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=0.96051000 Y=0.26005000 Z=0.22480000 MULT= 2 ISPLIT= 8 -4: X=0.03949000 Y=0.73995000 Z=0.72480000 Se NPT= 781 R0=.000050000 RMT= 1.59 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 -5: X=0.42224000 Y=0.26538000 Z=0.28660000 MULT= 2 ISPLIT= 8 -5: X=0.57776000 Y=0.73462000 Z=0.78660000 Se NPT= 781 R0=.000050000 RMT= 1.59 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 -6: X=0.28524000 Y=0.64667000 Z=0.25060000 MULT= 2 ISPLIT= 8 -6: X=0.71476000 Y=0.35333000 Z=0.75060000 Se NPT= 781 R0=.000050000 RMT= 1.59 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 -7: X=0.83220000 Y=0.10170000 Z=0.12290000 MULT= 2 ISPLIT= 8 -7: X=0.16780000 Y=0.89830000 Z=0.62290000 O NPT= 781 R0=.000100000 RMT= 1.44 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.48120000 Y=0.11440000 Z=0.40390000 MULT= 2 ISPLIT= 8 -8: X=0.51880000 Y=0.88560000 Z=0.90390000 O NPT= 781 R0=.000100000 RMT= 1.44 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.31690000 Y=0.15620000 Z=0.06490000 MULT= 2 ISPLIT= 8 -9: X=0.68310000 Y=0.84380000 Z=0.56490000 O NPT= 781 R0=.000100000 RMT= 1.44 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.01340000 Y=0.16040000 Z=0.46190000 MULT= 2 ISPLIT= 8 -10: X=0.98660000 Y=0.83960000 Z=0.96190000 O NPT= 781 R0=.000100000 RMT= 1.44 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.06010000 Y=0.22870000 Z=0.00040000 MULT= 2 ISPLIT= 8 -11: X=0.93990000 Y=0.77130000 Z=0.50040000 O NPT= 781 R0=.000100000 RMT= 1.44 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.31790000 Y=0.24510000 Z=0.52650000 MULT= 2 ISPLIT= 8 -12: X=0.68210000 Y=0.75490000 Z=0.02650000 O NPT= 781 R0=.000100000 RMT= 1.44 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.33300000 Y=0.52360000 Z=0.06320000 MULT= 2 ISPLIT= 8 -13: X=0.66700000 Y=0.47640000 Z=0.56320000 O NPT= 781 R0=.000100000 RMT= 1.44 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.16600000 Y=0.52720000 Z=0.42560000 MULT= 2 ISPLIT= 8 -14: X=0.83400000 Y=0.47280000 Z=0.92560000 O NPT= 781 R0=.000100000 RMT= 1.44 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.40040000 Y=0.74700000 Z=0.43140000 MULT= 2 ISPLIT= 8 -15: X=0.59960000 Y=0.25300000 Z=0.93140000 O NPT= 781 R0=.000100000 RMT= 1.44 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.22800000 Y=0.77040000 Z=0.08200000 MULT= 2 ISPLIT= 8 -16: X=0.77200000 Y=0.22960000 Z=0.58200000 O NPT= 781 R0=.000100000 RMT= 1.44 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000