P LATTICE,NONEQUIV.ATOMS 7 19 P212121 MODE OF CALC=RELA unit=bohr 9.407057 10.695850 26.323885 90.000000 90.000000 90.000000 ATOM -1: X=0.77190000 Y=0.34200000 Z=0.15750000 MULT= 4 ISPLIT= 8 -1: X=0.72810000 Y=0.65800000 Z=0.65750000 -1: X=0.27190000 Y=0.15800000 Z=0.84250000 -1: X=0.22810000 Y=0.84200000 Z=0.34250000 Ba NPT= 781 R0=.000010000 RMT= 2.42 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=0.31470000 Y=0.14590000 Z=0.58560000 MULT= 4 ISPLIT= 8 -2: X=0.18530000 Y=0.85410000 Z=0.08560000 -2: X=0.81470000 Y=0.35410000 Z=0.41440000 -2: X=0.68530000 Y=0.64590000 Z=0.91440000 Ga NPT= 781 R0=.000050000 RMT= 1.77 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.04800000 Y=0.10720000 Z=0.01790000 MULT= 4 ISPLIT= 8 -3: X=0.45200000 Y=0.89280000 Z=0.51790000 -3: X=0.54800000 Y=0.39280000 Z=0.98210000 -3: X=0.95200000 Y=0.60720000 Z=0.48210000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.35070000 Y=0.05920000 Z=0.17080000 MULT= 4 ISPLIT= 8 -4: X=0.14930000 Y=0.94080000 Z=0.67080000 -4: X=0.85070000 Y=0.44080000 Z=0.82920000 -4: X=0.64930000 Y=0.55920000 Z=0.32920000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.30900000 Y=0.59300000 Z=0.15120000 MULT= 4 ISPLIT= 8 -5: X=0.19100000 Y=0.40700000 Z=0.65120000 -5: X=0.80900000 Y=0.90700000 Z=0.84880000 -5: X=0.69100000 Y=0.09300000 Z=0.34880000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.10620000 Y=0.35170000 Z=0.32860000 MULT= 4 ISPLIT= 8 -6: X=0.39380000 Y=0.64830000 Z=0.82860000 -6: X=0.60620000 Y=0.14830000 Z=0.67140000 -6: X=0.89380000 Y=0.85170000 Z=0.17140000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.01910000 Y=0.14280000 Z=0.49810000 MULT= 4 ISPLIT= 8 -7: X=0.48090000 Y=0.85720000 Z=0.99810000 -7: X=0.51910000 Y=0.35720000 Z=0.50190000 -7: X=0.98090000 Y=0.64280000 Z=0.00190000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000