P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.575793 8.369597 14.352470 90.000000 90.000000 90.000000 ATOM -1: X=0.00880000 Y=0.25000000 Z=0.69110000 MULT= 4 ISPLIT= 8 -1: X=0.99120000 Y=0.75000000 Z=0.30890000 -1: X=0.50880000 Y=0.25000000 Z=0.80890000 -1: X=0.49120000 Y=0.75000000 Z=0.19110000 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=0.17040000 Y=0.25000000 Z=0.07880000 MULT= 4 ISPLIT= 8 -2: X=0.82960000 Y=0.75000000 Z=0.92120000 -2: X=0.67040000 Y=0.25000000 Z=0.42120000 -2: X=0.32960000 Y=0.75000000 Z=0.57880000 Ga NPT= 781 R0=.000050000 RMT= 2.32 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.29830000 Y=0.25000000 Z=0.40140000 MULT= 4 ISPLIT= 8 -3: X=0.70170000 Y=0.75000000 Z=0.59860000 -3: X=0.79830000 Y=0.25000000 Z=0.09860000 -3: X=0.20170000 Y=0.75000000 Z=0.90140000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000