P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.099582 10.603253 18.354910 90.000000 90.000000 90.000000 ATOM -1: X=0.00047000 Y=0.25000000 Z=0.74926000 MULT= 4 ISPLIT= 8 -1: X=0.99953000 Y=0.75000000 Z=0.25074000 -1: X=0.50047000 Y=0.25000000 Z=0.75074000 -1: X=0.49953000 Y=0.75000000 Z=0.24926000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.24839000 Y=0.25000000 Z=0.08328000 MULT= 4 ISPLIT= 8 -2: X=0.75161000 Y=0.75000000 Z=0.91672000 -2: X=0.74839000 Y=0.25000000 Z=0.41672000 -2: X=0.25161000 Y=0.75000000 Z=0.58328000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.24886000 Y=0.25000000 Z=0.41675000 MULT= 4 ISPLIT= 8 -3: X=0.75114000 Y=0.75000000 Z=0.58325000 -3: X=0.74886000 Y=0.25000000 Z=0.08325000 -3: X=0.25114000 Y=0.75000000 Z=0.91675000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000