P LATTICE,NONEQUIV.ATOMS 8 62 Pnma MODE OF CALC=RELA unit=bohr 15.279003 46.383328 16.966339 90.000000 90.000000 90.000000 ATOM -1: X=0.03641000 Y=0.66166000 Z=0.18234000 MULT= 8 ISPLIT= 8 -1: X=0.96359000 Y=0.33834000 Z=0.81766000 -1: X=0.53641000 Y=0.66166000 Z=0.31766000 -1: X=0.46359000 Y=0.33834000 Z=0.68234000 -1: X=0.46359000 Y=0.16166000 Z=0.68234000 -1: X=0.53641000 Y=0.83834000 Z=0.31766000 -1: X=0.96359000 Y=0.16166000 Z=0.81766000 -1: X=0.03641000 Y=0.83834000 Z=0.18234000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12335000 Y=0.13969000 Z=0.31562000 MULT= 8 ISPLIT= 8 -2: X=0.87665000 Y=0.86031000 Z=0.68438000 -2: X=0.62335000 Y=0.13969000 Z=0.18438000 -2: X=0.37665000 Y=0.86031000 Z=0.81562000 -2: X=0.37665000 Y=0.63969000 Z=0.81562000 -2: X=0.62335000 Y=0.36031000 Z=0.18438000 -2: X=0.87665000 Y=0.63969000 Z=0.68438000 -2: X=0.12335000 Y=0.36031000 Z=0.31562000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.34451000 Y=0.51910000 Z=0.17649000 MULT= 8 ISPLIT= 8 -3: X=0.65549000 Y=0.48090000 Z=0.82351000 -3: X=0.84451000 Y=0.51910000 Z=0.32351000 -3: X=0.15549000 Y=0.48090000 Z=0.67649000 -3: X=0.15549000 Y=0.01910000 Z=0.67649000 -3: X=0.84451000 Y=0.98090000 Z=0.32351000 -3: X=0.65549000 Y=0.01910000 Z=0.82351000 -3: X=0.34451000 Y=0.98090000 Z=0.17649000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.29009000 Y=0.25000000 Z=0.03148000 MULT= 4 ISPLIT= 8 -4: X=0.70991000 Y=0.75000000 Z=0.96852000 -4: X=0.79009000 Y=0.25000000 Z=0.46852000 -4: X=0.20991000 Y=0.75000000 Z=0.53148000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00595000 Y=0.05032000 Z=0.03429000 MULT= 8 ISPLIT= 8 -5: X=0.99405000 Y=0.94968000 Z=0.96571000 -5: X=0.50595000 Y=0.05032000 Z=0.46571000 -5: X=0.49405000 Y=0.94968000 Z=0.53429000 -5: X=0.49405000 Y=0.55032000 Z=0.53429000 -5: X=0.50595000 Y=0.44968000 Z=0.46571000 -5: X=0.99405000 Y=0.55032000 Z=0.96571000 -5: X=0.00595000 Y=0.44968000 Z=0.03429000 Ge NPT= 781 R0=.000050000 RMT= 2.35 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 -6: X=0.21133000 Y=0.59522000 Z=0.47468000 MULT= 8 ISPLIT= 8 -6: X=0.78867000 Y=0.40478000 Z=0.52532000 -6: X=0.71133000 Y=0.59522000 Z=0.02532000 -6: X=0.28867000 Y=0.40478000 Z=0.97468000 -6: X=0.28867000 Y=0.09522000 Z=0.97468000 -6: X=0.71133000 Y=0.90478000 Z=0.02532000 -6: X=0.78867000 Y=0.09522000 Z=0.52532000 -6: X=0.21133000 Y=0.90478000 Z=0.47468000 Ge NPT= 781 R0=.000050000 RMT= 2.35 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 -7: X=0.17010000 Y=0.25000000 Z=0.58419000 MULT= 4 ISPLIT= 8 -7: X=0.82990000 Y=0.75000000 Z=0.41581000 -7: X=0.67010000 Y=0.25000000 Z=0.91581000 -7: X=0.32990000 Y=0.75000000 Z=0.08419000 Ge NPT= 781 R0=.000050000 RMT= 2.35 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.38900000 Y=0.25000000 Z=0.38729000 MULT= 4 ISPLIT= 8 -8: X=0.61100000 Y=0.75000000 Z=0.61271000 -8: X=0.88900000 Y=0.25000000 Z=0.11271000 -8: X=0.11100000 Y=0.75000000 Z=0.88729000 Ge NPT= 781 R0=.000050000 RMT= 2.35 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000