P LATTICE,NONEQUIV.ATOMS 6 84 P42/m MODE OF CALC=RELA unit=bohr 12.910798 12.910798 12.775494 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.36 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.43571000 Y=0.21739000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.56429000 Y=0.78261000 Z=0.00000000 -2: X=0.78261000 Y=0.43571000 Z=0.50000000 -2: X=0.21739000 Y=0.56429000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 1.94 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 1.94 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.40980000 Y=0.18760000 Z=0.30600000 MULT= 8 ISPLIT= 8 -4: X=0.59020000 Y=0.81240000 Z=0.69400000 -4: X=0.81240000 Y=0.40980000 Z=0.80600000 -4: X=0.18760000 Y=0.59020000 Z=0.19400000 -4: X=0.59020000 Y=0.81240000 Z=0.30600000 -4: X=0.40980000 Y=0.18760000 Z=0.69400000 -4: X=0.18760000 Y=0.59020000 Z=0.80600000 -4: X=0.81240000 Y=0.40980000 Z=0.19400000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.11780000 Y=0.24460000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.88220000 Y=0.75540000 Z=0.00000000 -5: X=0.75540000 Y=0.11780000 Z=0.50000000 -5: X=0.24460000 Y=0.88220000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.67670000 Y=0.04500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.32330000 Y=0.95500000 Z=0.00000000 -6: X=0.95500000 Y=0.67670000 Z=0.50000000 -6: X=0.04500000 Y=0.32330000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000