P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 14.615142 9.134936 17.137926 90.000000 90.000000 90.000000 ATOM -1: X=0.15500000 Y=0.25000000 Z=0.07400000 MULT= 4 ISPLIT= 8 -1: X=0.84500000 Y=0.75000000 Z=0.92600000 -1: X=0.65500000 Y=0.25000000 Z=0.42600000 -1: X=0.34500000 Y=0.75000000 Z=0.57400000 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 -2: X=0.02200000 Y=0.25000000 Z=0.67600000 MULT= 4 ISPLIT= 8 -2: X=0.97800000 Y=0.75000000 Z=0.32400000 -2: X=0.52200000 Y=0.25000000 Z=0.82400000 -2: X=0.47800000 Y=0.75000000 Z=0.17600000 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=0.25500000 Y=0.25000000 Z=0.39300000 MULT= 4 ISPLIT= 8 -3: X=0.74500000 Y=0.75000000 Z=0.60700000 -3: X=0.75500000 Y=0.25000000 Z=0.10700000 -3: X=0.24500000 Y=0.75000000 Z=0.89300000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000