P LATTICE,NONEQUIV.ATOMS 18 4 P21 MODE OF CALC=RELA unit=bohr 19.027086 17.950509 23.425045 90.000000 90.000000117.506000 ATOM -1: X=0.14110000 Y=0.07760000 Z=0.77240000 MULT= 2 ISPLIT= 8 -1: X=0.85890000 Y=0.92240000 Z=0.27240000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.84100000 Y=0.41680000 Z=0.28120000 MULT= 2 ISPLIT= 8 -2: X=0.15900000 Y=0.58320000 Z=0.78120000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.35510000 Y=0.66940000 Z=0.43490000 MULT= 2 ISPLIT= 8 -3: X=0.64490000 Y=0.33060000 Z=0.93490000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.34530000 Y=0.17570000 Z=0.43080000 MULT= 2 ISPLIT= 8 -4: X=0.65470000 Y=0.82430000 Z=0.93080000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.51290000 Y=0.03580000 Z=0.20020000 MULT= 2 ISPLIT= 8 -5: X=0.48710000 Y=0.96420000 Z=0.70020000 As NPT= 781 R0=.000050000 RMT= 2.21 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.26180000 Y=0.39950000 Z=0.08300000 MULT= 2 ISPLIT= 8 -6: X=0.73820000 Y=0.60050000 Z=0.58300000 As NPT= 781 R0=.000050000 RMT= 2.21 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.25070000 Y=0.76930000 Z=0.12330000 MULT= 2 ISPLIT= 8 -7: X=0.74930000 Y=0.23070000 Z=0.62330000 As NPT= 781 R0=.000050000 RMT= 2.21 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00800000 Y=0.21900000 Z=0.50890000 MULT= 2 ISPLIT= 8 -8: X=0.99200000 Y=0.78100000 Z=0.00890000 As NPT= 781 R0=.000050000 RMT= 2.21 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.23670000 Y=0.37190000 Z=0.60360000 MULT= 2 ISPLIT= 8 -9: X=0.76330000 Y=0.62810000 Z=0.10360000 Se NPT= 781 R0=.000050000 RMT= 2.21 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 -10: X=0.73910000 Y=0.11660000 Z=0.10340000 MULT= 2 ISPLIT= 8 -10: X=0.26090000 Y=0.88340000 Z=0.60340000 Se NPT= 781 R0=.000050000 RMT= 2.21 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 -11: X=0.14000000 Y=0.78470000 Z=0.29080000 MULT= 2 ISPLIT= 8 -11: X=0.86000000 Y=0.21530000 Z=0.79080000 Se NPT= 781 R0=.000050000 RMT= 2.21 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 -12: X=0.63240000 Y=0.56360000 Z=0.40680000 MULT= 2 ISPLIT= 8 -12: X=0.36760000 Y=0.43640000 Z=0.90680000 Se NPT= 781 R0=.000050000 RMT= 2.21 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 -13: X=0.47030000 Y=0.25880000 Z=0.18320000 MULT= 2 ISPLIT= 8 -13: X=0.52970000 Y=0.74120000 Z=0.68320000 Se NPT= 781 R0=.000050000 RMT= 2.21 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 -14: X=0.01720000 Y=0.04060000 Z=0.02050000 MULT= 2 ISPLIT= 8 -14: X=0.98280000 Y=0.95940000 Z=0.52050000 Se NPT= 781 R0=.000050000 RMT= 2.21 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 -15: X=0.42910000 Y=0.66220000 Z=0.16630000 MULT= 2 ISPLIT= 8 -15: X=0.57090000 Y=0.33780000 Z=0.66630000 Se NPT= 781 R0=.000050000 RMT= 2.21 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 -16: X=0.07410000 Y=0.49230000 Z=0.05300000 MULT= 2 ISPLIT= 8 -16: X=0.92590000 Y=0.50770000 Z=0.55300000 Se NPT= 781 R0=.000050000 RMT= 2.21 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 -17: X=0.60780000 Y=0.05090000 Z=0.38210000 MULT= 2 ISPLIT= 8 -17: X=0.39220000 Y=0.94910000 Z=0.88210000 Se NPT= 781 R0=.000050000 RMT= 2.21 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 -18: X=0.10230000 Y=0.29920000 Z=0.33030000 MULT= 2 ISPLIT= 8 -18: X=0.89770000 Y=0.70080000 Z=0.83030000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000