P LATTICE,NONEQUIV.ATOMS 3 136 P42/mnm MODE OF CALC=RELA unit=bohr 12.304007 12.304007 12.831240 90.000000 90.000000 90.000000 ATOM -1: X=0.15400000 Y=0.15400000 Z=0.00000000 MULT= 4 ISPLIT=15 -1: X=0.84600000 Y=0.84600000 Z=0.00000000 -1: X=0.34600000 Y=0.65400000 Z=0.50000000 -1: X=0.65400000 Y=0.34600000 Z=0.50000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.34800000 Y=0.34800000 Z=0.26000000 MULT= 8 ISPLIT=15 -3: X=0.65200000 Y=0.65200000 Z=0.74000000 -3: X=0.15200000 Y=0.84800000 Z=0.76000000 -3: X=0.84800000 Y=0.15200000 Z=0.24000000 -3: X=0.65200000 Y=0.65200000 Z=0.26000000 -3: X=0.34800000 Y=0.34800000 Z=0.74000000 -3: X=0.84800000 Y=0.15200000 Z=0.76000000 -3: X=0.15200000 Y=0.84800000 Z=0.24000000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000