H LATTICE,NONEQUIV.ATOMS 4 149 P312 MODE OF CALC=RELA unit=bohr 9.490205 9.490205 12.048894 90.000000 90.000000120.000000 ATOM -1: X=0.66666667 Y=0.33333333 Z=0.50000000 MULT= 1 ISPLIT= 4 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 I NPT= 781 R0=.000010000 RMT= 1.79 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 1 ISPLIT= 4 Ge NPT= 781 R0=.000050000 RMT= 1.81 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.03267000 Y=0.32433000 Z=0.13300000 MULT= 6 ISPLIT= 8 -4: X=0.67567000 Y=0.70834000 Z=0.13300000 -4: X=0.67567000 Y=0.96733000 Z=0.86700000 -4: X=0.29166000 Y=0.96733000 Z=0.13300000 -4: X=0.03267000 Y=0.70834000 Z=0.86700000 -4: X=0.29166000 Y=0.32433000 Z=0.86700000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000