P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 24.905646 7.997888 29.039421 90.000000 90.000000 90.000000 ATOM -1: X=0.23813000 Y=0.25000000 Z=0.67213000 MULT= 4 ISPLIT= 8 -1: X=0.76187000 Y=0.75000000 Z=0.32787000 -1: X=0.73813000 Y=0.25000000 Z=0.82787000 -1: X=0.26187000 Y=0.75000000 Z=0.17213000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.08414000 Y=0.25000000 Z=0.40548000 MULT= 4 ISPLIT= 8 -2: X=0.91586000 Y=0.75000000 Z=0.59452000 -2: X=0.58414000 Y=0.25000000 Z=0.09452000 -2: X=0.41586000 Y=0.75000000 Z=0.90548000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.55442000 Y=0.25000000 Z=0.61160000 MULT= 4 ISPLIT= 8 -3: X=0.44558000 Y=0.75000000 Z=0.38840000 -3: X=0.05442000 Y=0.25000000 Z=0.88840000 -3: X=0.94558000 Y=0.75000000 Z=0.11160000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.09290000 Y=0.25000000 Z=0.07361000 MULT= 4 ISPLIT= 8 -4: X=0.90710000 Y=0.75000000 Z=0.92639000 -4: X=0.59290000 Y=0.25000000 Z=0.42639000 -4: X=0.40710000 Y=0.75000000 Z=0.57361000 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 -5: X=0.29756000 Y=0.25000000 Z=0.34215000 MULT= 4 ISPLIT= 8 -5: X=0.70244000 Y=0.75000000 Z=0.65785000 -5: X=0.79756000 Y=0.25000000 Z=0.15785000 -5: X=0.20244000 Y=0.75000000 Z=0.84215000 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 -6: X=0.37565000 Y=0.25000000 Z=0.03172000 MULT= 4 ISPLIT= 8 -6: X=0.62435000 Y=0.75000000 Z=0.96828000 -6: X=0.87565000 Y=0.25000000 Z=0.46828000 -6: X=0.12435000 Y=0.75000000 Z=0.53172000 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 -7: X=0.46886000 Y=0.25000000 Z=0.78557000 MULT= 4 ISPLIT= 8 -7: X=0.53114000 Y=0.75000000 Z=0.21443000 -7: X=0.96886000 Y=0.25000000 Z=0.71443000 -7: X=0.03114000 Y=0.75000000 Z=0.28557000 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