P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 14.014209 18.810334 12.277551 90.000000 90.000000 90.000000 ATOM -1: X=0.17600000 Y=0.06900000 Z=0.16900000 MULT= 8 ISPLIT=15 -1: X=0.82400000 Y=0.93100000 Z=0.83100000 -1: X=0.67600000 Y=0.06900000 Z=0.33100000 -1: X=0.32400000 Y=0.93100000 Z=0.66900000 -1: X=0.32400000 Y=0.56900000 Z=0.66900000 -1: X=0.67600000 Y=0.43100000 Z=0.33100000 -1: X=0.82400000 Y=0.56900000 Z=0.83100000 -1: X=0.17600000 Y=0.43100000 Z=0.16900000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.04200000 Y=0.25000000 Z=0.65000000 MULT= 4 ISPLIT=15 -2: X=0.95800000 Y=0.75000000 Z=0.35000000 -2: X=0.54200000 Y=0.25000000 Z=0.85000000 -2: X=0.45800000 Y=0.75000000 Z=0.15000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.38000000 Y=0.25000000 Z=0.44100000 MULT= 4 ISPLIT=15 -3: X=0.62000000 Y=0.75000000 Z=0.55900000 -3: X=0.88000000 Y=0.25000000 Z=0.05900000 -3: X=0.12000000 Y=0.75000000 Z=0.94100000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000