R LATTICE,NONEQUIV.ATOMS 6 146 R3 MODE OF CALC=RELA unit=bohr 10.417115 10.417115 25.189103 90.000000 90.000000120.000000 ATOM -1: X=0.75200000 Y=0.75200000 Z=0.75200000 MULT= 1 ISPLIT=15 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=0.24800000 Y=0.24800000 Z=0.24800000 MULT= 1 ISPLIT=15 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 Mg NPT= 781 R0=.000100000 RMT= 2.00000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.49700000 Y=0.49700000 Z=0.49700000 MULT= 1 ISPLIT=15 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.26500000 Y=0.67599000 Z=0.79200000 MULT= 3 ISPLIT=15 -5: X=0.67599000 Y=0.79200000 Z=0.26500000 -5: X=0.79200000 Y=0.26500000 Z=0.67599000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.31000000 Y=0.21101000 Z=0.74500000 MULT= 3 ISPLIT=15 -6: X=0.21101000 Y=0.74500000 Z=0.31000000 -6: X=0.74500000 Y=0.31000000 Z=0.21101000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000