P LATTICE,NONEQUIV.ATOMS 6 25 Pmm2 MODE OF CALC=RELA unit=bohr 4.749260 9.682957 6.967420 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.65670000 MULT= 1 ISPLIT= 8 B NPT= 781 R0=.000100000 RMT= 1.46 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=0.50000000 Y=0.24150000 Z=0.89850000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.75850000 Z=0.89850000 C NPT= 781 R0=.000100000 RMT= 1.44 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.36120000 MULT= 1 ISPLIT= 8 C NPT= 781 R0=.000100000 RMT= 1.44 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.40200000 MULT= 1 ISPLIT= 8 C NPT= 781 R0=.000100000 RMT= 1.44 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.50000000 Y=0.00000000 Z=0.64470000 MULT= 1 ISPLIT= 8 C NPT= 781 R0=.000100000 RMT= 1.44 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.24570000 Z=0.14190000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.75430000 Z=0.14190000 C NPT= 781 R0=.000100000 RMT= 1.44 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000