P LATTICE,NONEQUIV.ATOMS 5 92 P41212 MODE OF CALC=RELA unit=bohr 12.508097 12.508097 23.357015 90.000000 90.000000 90.000000 ATOM -1: X=0.00330000 Y=0.35040000 Z=0.22300000 MULT= 8 ISPLIT=15 -1: X=0.14960000 Y=0.50330000 Z=0.47300000 -1: X=0.50330000 Y=0.14960000 Z=0.52700000 -1: X=0.99670000 Y=0.64960000 Z=0.72300000 -1: X=0.35040000 Y=0.00330000 Z=0.77700000 -1: X=0.85040000 Y=0.49670000 Z=0.97300000 -1: X=0.49670000 Y=0.85040000 Z=0.02700000 -1: X=0.64960000 Y=0.99670000 Z=0.27700000 Sc NPT= 781 R0=.000050000 RMT= 2.00000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18630000 Y=0.01950000 Z=0.38510000 MULT= 8 ISPLIT=15 -2: X=0.48050000 Y=0.68630000 Z=0.63510000 -2: X=0.68630000 Y=0.48050000 Z=0.36490000 -2: X=0.81370000 Y=0.98050000 Z=0.88510000 -2: X=0.01950000 Y=0.18630000 Z=0.61490000 -2: X=0.51950000 Y=0.31370000 Z=0.13510000 -2: X=0.31370000 Y=0.51950000 Z=0.86490000 -2: X=0.98050000 Y=0.81370000 Z=0.11490000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16760000 Y=0.16760000 Z=0.00000000 MULT= 4 ISPLIT=15 -3: X=0.33240000 Y=0.66760000 Z=0.25000000 -3: X=0.66760000 Y=0.33240000 Z=0.75000000 -3: X=0.83240000 Y=0.83240000 Z=0.50000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.32900000 Y=0.28830000 Z=0.30120000 MULT= 8 ISPLIT=15 -4: X=0.21170000 Y=0.82900000 Z=0.55120000 -4: X=0.82900000 Y=0.21170000 Z=0.44880000 -4: X=0.67100000 Y=0.71170000 Z=0.80120000 -4: X=0.28830000 Y=0.32900000 Z=0.69880000 -4: X=0.78830000 Y=0.17100000 Z=0.05120000 -4: X=0.17100000 Y=0.78830000 Z=0.94880000 -4: X=0.71170000 Y=0.67100000 Z=0.19880000 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.28990000 Y=0.00800000 Z=0.19870000 MULT= 8 ISPLIT=15 -5: X=0.49200000 Y=0.78990000 Z=0.44870000 -5: X=0.78990000 Y=0.49200000 Z=0.55130000 -5: X=0.71010000 Y=0.99200000 Z=0.69870000 -5: X=0.00800000 Y=0.28990000 Z=0.80130000 -5: X=0.50800000 Y=0.21010000 Z=0.94870000 -5: X=0.21010000 Y=0.50800000 Z=0.05130000 -5: X=0.99200000 Y=0.71010000 Z=0.30130000 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000