H LATTICE,NONEQUIV.ATOMS 4 189 P-62m MODE OF CALC=RELA unit=bohr 15.004426 15.004426 8.836359 90.000000 90.000000120.000000 ATOM -1: X=0.23800000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -1: X=0.76200000 Y=0.76200000 Z=0.50000000 -1: X=0.00000000 Y=0.23800000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.58525000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -2: X=0.41475000 Y=0.41475000 Z=0.00000000 -2: X=0.00000000 Y=0.58525000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.50000 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 P NPT= 781 R0=.000100000 RMT= 2.50000 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000