P LATTICE,NONEQUIV.ATOMS 5 58 Pnnm MODE OF CALC=RELA unit=bohr 9.557479 10.628765 13.206162 90.000000 90.000000 90.000000 ATOM -1: X=0.34610000 Y=0.09380000 Z=0.20760000 MULT= 8 ISPLIT= 8 -1: X=0.65390000 Y=0.90620000 Z=0.79240000 -1: X=0.34610000 Y=0.09380000 Z=0.79240000 -1: X=0.65390000 Y=0.90620000 Z=0.20760000 -1: X=0.15390000 Y=0.59380000 Z=0.70760000 -1: X=0.84610000 Y=0.40620000 Z=0.29240000 -1: X=0.15390000 Y=0.59380000 Z=0.29240000 -1: X=0.84610000 Y=0.40620000 Z=0.70760000 B NPT= 781 R0=.000100000 RMT= 1.56 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 -2: X=0.35310000 Y=0.27160000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.64690000 Y=0.72840000 Z=0.00000000 -2: X=0.14690000 Y=0.77160000 Z=0.50000000 -2: X=0.85310000 Y=0.22840000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.56 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 -3: X=0.16380000 Y=0.00760000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.83620000 Y=0.99240000 Z=0.00000000 -3: X=0.33620000 Y=0.50760000 Z=0.50000000 -3: X=0.66380000 Y=0.49240000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.56 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 -4: X=0.16090000 Y=0.28110000 Z=0.37370000 MULT= 8 ISPLIT= 8 -4: X=0.83910000 Y=0.71890000 Z=0.62630000 -4: X=0.16090000 Y=0.28110000 Z=0.62630000 -4: X=0.83910000 Y=0.71890000 Z=0.37370000 -4: X=0.33910000 Y=0.78110000 Z=0.87370000 -4: X=0.66090000 Y=0.21890000 Z=0.12630000 -4: X=0.33910000 Y=0.78110000 Z=0.12630000 -4: X=0.66090000 Y=0.21890000 Z=0.87370000 B NPT= 781 R0=.000100000 RMT= 1.56 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=0.16900000 Y=0.51770000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.83100000 Y=0.48230000 Z=0.00000000 -5: X=0.33100000 Y=0.01770000 Z=0.50000000 -5: X=0.66900000 Y=0.98230000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.56 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000