H LATTICE,NONEQUIV.ATOMS 10 176 P63/m MODE OF CALC=RELA unit=bohr 40.122665 40.122665 8.169286 90.000000 90.000000120.000000 ATOM -1: X=0.54177000 Y=0.23270000 Z=0.25000000 MULT= 6 ISPLIT=15 -1: X=0.45823000 Y=0.76730000 Z=0.75000000 -1: X=0.30907000 Y=0.54177000 Z=0.75000000 -1: X=0.69093000 Y=0.45823000 Z=0.25000000 -1: X=0.76730000 Y=0.30907000 Z=0.25000000 -1: X=0.23270000 Y=0.69093000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.09467000 Y=0.24644000 Z=0.25000000 MULT= 6 ISPLIT=15 -2: X=0.90533000 Y=0.75356000 Z=0.75000000 -2: X=0.84823000 Y=0.09467000 Z=0.75000000 -2: X=0.15177000 Y=0.90533000 Z=0.25000000 -2: X=0.75356000 Y=0.84823000 Z=0.25000000 -2: X=0.24644000 Y=0.15177000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00725000 Y=0.40126000 Z=0.25000000 MULT= 6 ISPLIT=15 -3: X=0.99275000 Y=0.59874000 Z=0.75000000 -3: X=0.60599000 Y=0.00725000 Z=0.75000000 -3: X=0.39401000 Y=0.99275000 Z=0.25000000 -3: X=0.59874000 Y=0.60599000 Z=0.25000000 -3: X=0.40126000 Y=0.39401000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT=15 -4: X=0.66666667 Y=0.33333333 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.10329000 Y=0.58790000 Z=0.25000000 MULT= 6 ISPLIT=15 -5: X=0.89671000 Y=0.41210000 Z=0.75000000 -5: X=0.51539000 Y=0.10329000 Z=0.75000000 -5: X=0.48461000 Y=0.89671000 Z=0.25000000 -5: X=0.41210000 Y=0.51539000 Z=0.25000000 -5: X=0.58790000 Y=0.48461000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.50849000 Y=0.37165000 Z=0.25000000 MULT= 6 ISPLIT=15 -6: X=0.49151000 Y=0.62835000 Z=0.75000000 -6: X=0.13684000 Y=0.50849000 Z=0.75000000 -6: X=0.86316000 Y=0.49151000 Z=0.25000000 -6: X=0.62835000 Y=0.13684000 Z=0.25000000 -6: X=0.37165000 Y=0.86316000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.17867000 Y=0.42872000 Z=0.25000000 MULT= 6 ISPLIT=15 -7: X=0.82133000 Y=0.57128000 Z=0.75000000 -7: X=0.74995000 Y=0.17867000 Z=0.75000000 -7: X=0.25005000 Y=0.82133000 Z=0.25000000 -7: X=0.57128000 Y=0.74995000 Z=0.25000000 -7: X=0.42872000 Y=0.25005000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.35740000 Y=0.13160000 Z=0.25000000 MULT= 6 ISPLIT=15 -8: X=0.64260000 Y=0.86840000 Z=0.75000000 -8: X=0.22580000 Y=0.35740000 Z=0.75000000 -8: X=0.77420000 Y=0.64260000 Z=0.25000000 -8: X=0.86840000 Y=0.22580000 Z=0.25000000 -8: X=0.13160000 Y=0.77420000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.27548000 Y=0.28500000 Z=0.25000000 MULT= 6 ISPLIT=15 -9: X=0.72452000 Y=0.71500000 Z=0.75000000 -9: X=0.99048000 Y=0.27548000 Z=0.75000000 -9: X=0.00952000 Y=0.72452000 Z=0.25000000 -9: X=0.71500000 Y=0.99048000 Z=0.25000000 -9: X=0.28500000 Y=0.00952000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.14803000 Y=0.04994000 Z=0.25000000 MULT= 6 ISPLIT=15 -10: X=0.85197000 Y=0.95006000 Z=0.75000000 -10: X=0.09809000 Y=0.14803000 Z=0.75000000 -10: X=0.90191000 Y=0.85197000 Z=0.25000000 -10: X=0.95006000 Y=0.09809000 Z=0.25000000 -10: X=0.04994000 Y=0.90191000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000