P LATTICE,NONEQUIV.ATOMS 2 62 Pnma MODE OF CALC=RELA unit=bohr 13.967911 7.128614 13.121124 90.000000 90.000000 90.000000 ATOM -1: X=0.20906000 Y=0.25000000 Z=0.57377000 MULT= 4 ISPLIT= 8 -1: X=0.79094000 Y=0.75000000 Z=0.42623000 -1: X=0.70906000 Y=0.25000000 Z=0.92623000 -1: X=0.29094000 Y=0.75000000 Z=0.07377000 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 ATOM -2: X=0.00829000 Y=0.25000000 Z=0.19123000 MULT= 4 ISPLIT= 8 -2: X=0.99171000 Y=0.75000000 Z=0.80877000 -2: X=0.50829000 Y=0.25000000 Z=0.30877000 -2: X=0.49171000 Y=0.75000000 Z=0.69123000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000