P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 25.719173 15.476857 11.905275 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 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.27000000 Y=0.25000000 Z=0.01500000 MULT= 4 ISPLIT= 8 -2: X=0.73000000 Y=0.75000000 Z=0.98500000 -2: X=0.77000000 Y=0.25000000 Z=0.48500000 -2: X=0.23000000 Y=0.75000000 Z=0.51500000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.09700000 Y=0.25000000 Z=0.42100000 MULT= 4 ISPLIT= 8 -3: X=0.90300000 Y=0.75000000 Z=0.57900000 -3: X=0.59700000 Y=0.25000000 Z=0.07900000 -3: X=0.40300000 Y=0.75000000 Z=0.92100000 Ge NPT= 781 R0=.000050000 RMT= 2.26 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 -4: X=0.17100000 Y=0.02000000 Z=0.24800000 MULT= 8 ISPLIT= 8 -4: X=0.82900000 Y=0.98000000 Z=0.75200000 -4: X=0.67100000 Y=0.02000000 Z=0.25200000 -4: X=0.32900000 Y=0.98000000 Z=0.74800000 -4: X=0.32900000 Y=0.52000000 Z=0.74800000 -4: X=0.67100000 Y=0.48000000 Z=0.25200000 -4: X=0.82900000 Y=0.52000000 Z=0.75200000 -4: X=0.17100000 Y=0.48000000 Z=0.24800000 S NPT= 781 R0=.000100000 RMT= 1.94 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 -5: X=0.09000000 Y=0.25000000 Z=0.77600000 MULT= 4 ISPLIT= 8 -5: X=0.91000000 Y=0.75000000 Z=0.22400000 -5: X=0.59000000 Y=0.25000000 Z=0.72400000 -5: X=0.41000000 Y=0.75000000 Z=0.27600000 S NPT= 781 R0=.000100000 RMT= 1.94 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=0.43900000 Y=0.25000000 Z=0.23400000 MULT= 4 ISPLIT= 8 -6: X=0.56100000 Y=0.75000000 Z=0.76600000 -6: X=0.93900000 Y=0.25000000 Z=0.26600000 -6: X=0.06100000 Y=0.75000000 Z=0.73400000 S NPT= 781 R0=.000100000 RMT= 1.94 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000