P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 26.458056 14.675613 11.703074 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 2.07 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08830000 Y=0.25000000 Z=0.62940000 MULT= 4 ISPLIT= 8 -2: X=0.91170000 Y=0.75000000 Z=0.37060000 -2: X=0.58830000 Y=0.25000000 Z=0.87060000 -2: X=0.41170000 Y=0.75000000 Z=0.12940000 Li NPT= 781 R0=.000100000 RMT= 2.07 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.17770000 Y=0.00000000 Z=0.19150000 MULT= 8 ISPLIT= 8 -3: X=0.82230000 Y=0.00000000 Z=0.80850000 -3: X=0.67770000 Y=0.00000000 Z=0.30850000 -3: X=0.32230000 Y=0.00000000 Z=0.69150000 -3: X=0.32230000 Y=0.50000000 Z=0.69150000 -3: X=0.67770000 Y=0.50000000 Z=0.30850000 -3: X=0.82230000 Y=0.50000000 Z=0.80850000 -3: X=0.17770000 Y=0.50000000 Z=0.19150000 Li NPT= 781 R0=.000100000 RMT= 2.07 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.41100000 Y=0.25000000 Z=0.14850000 MULT= 4 ISPLIT= 8 -4: X=0.58900000 Y=0.75000000 Z=0.85150000 -4: X=0.91100000 Y=0.25000000 Z=0.35150000 -4: X=0.08900000 Y=0.75000000 Z=0.64850000 Ge NPT= 781 R0=.000050000 RMT= 2.23 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.41380000 Y=0.25000000 Z=0.79060000 MULT= 4 ISPLIT= 8 -5: X=0.58620000 Y=0.75000000 Z=0.20940000 -5: X=0.91380000 Y=0.25000000 Z=0.70940000 -5: X=0.08620000 Y=0.75000000 Z=0.29060000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.34330000 Y=0.01490000 Z=0.27870000 MULT= 8 ISPLIT= 8 -6: X=0.65670000 Y=0.98510000 Z=0.72130000 -6: X=0.84330000 Y=0.01490000 Z=0.22130000 -6: X=0.15670000 Y=0.98510000 Z=0.77870000 -6: X=0.15670000 Y=0.51490000 Z=0.77870000 -6: X=0.84330000 Y=0.48510000 Z=0.22130000 -6: X=0.65670000 Y=0.51490000 Z=0.72130000 -6: X=0.34330000 Y=0.48510000 Z=0.27870000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.06090000 Y=0.25000000 Z=0.23080000 MULT= 4 ISPLIT= 8 -7: X=0.93910000 Y=0.75000000 Z=0.76920000 -7: X=0.56090000 Y=0.25000000 Z=0.26920000 -7: X=0.43910000 Y=0.75000000 Z=0.73080000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000