P LATTICE,NONEQUIV.ATOMS 9 19 P212121 MODE OF CALC=RELA unit=bohr 8.026234 20.892812 27.887067 90.000000 90.000000 90.000000 ATOM -1: X=0.59732000 Y=0.31225000 Z=0.11403000 MULT= 4 ISPLIT= 8 -1: X=0.90268000 Y=0.68775000 Z=0.61403000 -1: X=0.09732000 Y=0.18775000 Z=0.88597000 -1: X=0.40268000 Y=0.81225000 Z=0.38597000 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=0.27336000 Y=0.65457000 Z=0.09320000 MULT= 4 ISPLIT= 8 -2: X=0.22664000 Y=0.34543000 Z=0.59320000 -2: X=0.77336000 Y=0.84543000 Z=0.90680000 -2: X=0.72664000 Y=0.15457000 Z=0.40680000 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=0.15050000 Y=0.46241000 Z=0.32997000 MULT= 4 ISPLIT= 8 -3: X=0.34950000 Y=0.53759000 Z=0.82997000 -3: X=0.65050000 Y=0.03759000 Z=0.67003000 -3: X=0.84950000 Y=0.96241000 Z=0.17003000 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=0.23500000 Y=0.13970000 Z=0.26140000 MULT= 4 ISPLIT= 8 -4: X=0.26500000 Y=0.86030000 Z=0.76140000 -4: X=0.73500000 Y=0.36030000 Z=0.73860000 -4: X=0.76500000 Y=0.63970000 Z=0.23860000 B NPT= 781 R0=.000100000 RMT= 1.18 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.09510000 Y=0.00090000 Z=0.52030000 MULT= 4 ISPLIT= 8 -5: X=0.40490000 Y=0.99910000 Z=0.02030000 -5: X=0.59510000 Y=0.49910000 Z=0.47970000 -5: X=0.90490000 Y=0.50090000 Z=0.97970000 B NPT= 781 R0=.000100000 RMT= 1.18 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.09230000 Y=0.24570000 Z=0.24260000 MULT= 4 ISPLIT= 8 -6: X=0.40770000 Y=0.75430000 Z=0.74260000 -6: X=0.59230000 Y=0.25430000 Z=0.75740000 -6: X=0.90770000 Y=0.74570000 Z=0.25740000 N NPT= 781 R0=.000100000 RMT= 1.31 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.35020000 Y=0.03250000 Z=0.28420000 MULT= 4 ISPLIT= 8 -7: X=0.14980000 Y=0.96750000 Z=0.78420000 -7: X=0.85020000 Y=0.46750000 Z=0.71580000 -7: X=0.64980000 Y=0.53250000 Z=0.21580000 N NPT= 781 R0=.000100000 RMT= 1.31 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.56940000 Y=0.09910000 Z=0.00460000 MULT= 4 ISPLIT= 8 -8: X=0.93060000 Y=0.90090000 Z=0.50460000 -8: X=0.06940000 Y=0.40090000 Z=0.99540000 -8: X=0.43060000 Y=0.59910000 Z=0.49540000 N NPT= 781 R0=.000100000 RMT= 1.31 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.21260000 Y=0.11140000 Z=0.53680000 MULT= 4 ISPLIT= 8 -9: X=0.28740000 Y=0.88860000 Z=0.03680000 -9: X=0.71260000 Y=0.38860000 Z=0.46320000 -9: X=0.78740000 Y=0.61140000 Z=0.96320000 N NPT= 781 R0=.000100000 RMT= 1.31 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000